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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 2.800
*******************************************************************
*********** 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 0.75515130 Isotope 1
3 : 0.00000000 0.00000000 -2.04484870 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 -2.0448487008
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7551512992
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 : 1.481696 0.000000
Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.481696
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 11.248934 0.000000 1.000000 0.000000
IC 11.248934 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 44926.84 MHz ( 1.498598 cm-1)
@ Nuclear repulsion energy : 9.642857142857 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 0.66181559 1.68216733 5.61110625
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 4.16 seconds
Total CPU time used in HERMIT: 4.44 seconds
Total wall time used in HERMIT: 1.13 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
-26.383141 -2.508778 -1.594290 -0.715032 -0.181391
-0.106568
Huckel EWMO eigenvalues for symmetry : 2
-0.736844 -0.123156
Huckel EWMO eigenvalues for symmetry : 3
-0.736844 -0.123156
**********************************************************************
*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 1.15 seconds
WALL time used in FORMSUP is 0.57 seconds
@ 1 -106.878407388 1.84D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.974246
@ MULPOP Li 0.90; F -0.90;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.964586247 8.85D-01 -8.62D-02 4 1 1 0
Virial theorem: -V/T = 2.013419
@ MULPOP Li 0.55; F -0.55;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.988310242 8.49D-02 -2.37D-02 4 1 1 0
Virial theorem: -V/T = 1.998729
@ MULPOP Li 0.54; F -0.54;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -106.989040176 1.90D-02 -7.30D-04 4 1 1 0
Virial theorem: -V/T = 1.999202
@ MULPOP Li 0.52; F -0.52;
-----------------------------------------------------------------------------
@ 5 -106.989104728 3.58D-03 -6.46D-05 4 1 1 0
Virial theorem: -V/T = 1.999256
@ MULPOP Li 0.51; F -0.51;
-----------------------------------------------------------------------------
@ 6 -106.989108199 8.31D-04 -3.47D-06 4 1 1 0
Virial theorem: -V/T = 1.999265
@ MULPOP Li 0.51; F -0.51;
-----------------------------------------------------------------------------
@ 7 -106.989108393 1.61D-04 -1.94D-07 4 1 1 0
Virial theorem: -V/T = 1.999267
@ MULPOP Li 0.51; F -0.51;
-----------------------------------------------------------------------------
@ 8 -106.989108397 3.21D-05 -4.21D-09 4 1 1 0
Virial theorem: -V/T = 1.999268
@ MULPOP Li 0.51; F -0.51;
-----------------------------------------------------------------------------
@ 9 -106.989108397 3.79D-06 -1.30D-10 4 1 1 0
Virial theorem: -V/T = 1.999267
@ MULPOP Li 0.51; F -0.51;
-----------------------------------------------------------------------------
@ 10 -106.989108397 8.43D-07 -1.90D-12 4 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.989108397122 8.43D-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 -26.11463103 -2.41940012 -1.38719417 -0.50967229 -0.00568356
0.05079117 0.05487873 0.13524255 0.16792288 0.18379239
0.22454360 0.34728313 0.42332431 0.45802103 0.47297178
0.50726746 0.63092864 0.72288892 0.79379322 0.87866293
0.99645802 1.16413120 1.22195411 1.24399475
2 B1 -0.48481877 0.03227249 0.10878334 0.20045810 0.29340594
0.46090835 0.48894847 0.59217921 0.65931782 0.92605911
1.04228492 1.24675831 1.35207675 1.35970940 1.46748376
1.52690766 1.95137166 2.47063950 2.93450670 4.31850571
4.75166695
3 B2 -0.48481877 0.03227249 0.10878334 0.20045810 0.29340594
0.46090835 0.48894847 0.59217921 0.65931782 0.92605911
1.04228492 1.24675831 1.35207675 1.35970940 1.46748376
1.52690766 1.95137166 2.47063950 2.93450670 4.31850571
4.75166695
4 A2 0.16792288 0.45802103 0.50726746 0.99645802 1.22195411
1.24399475 1.33886806 1.98141043 2.19236179 4.84082610
5.77674412 12.12376316 12.12679057 15.21193147 15.53074176
31.77801741
E(LUMO) : -0.00568356 au (symmetry 1)
- E(HOMO) : -0.48481877 au (symmetry 3)
------------------------------------------
gap : 0.47913521 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.349 0.871
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.989108397122
@ Nuclear repulsion: 9.642857142857
@ Electronic energy: -116.631965539979
@ Final gradient norm: 0.000000843162
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 1.0033 -0.0517 -0.0188 0.0054 0.0105 0.0604
2 Li :s 0.0000 0.0177 0.0590 0.1539 0.1155 0.0724 -0.0238
3 Li :s 0.0001 0.0351 0.0731 0.2319 8.8081 5.4779 36.8828
4 Li :s 0.0002 -0.0066 0.0220 -0.1279 -15.6631 -9.3721 -65.8116
5 Li :s -0.0000 0.0004 -0.0007 0.0051 2.3750 1.3269 6.6747
6 Li :pz 0.0000 -0.0241 0.0330 0.0860 -0.0237 -0.0081 0.0336
7 Li :pz 0.0001 0.0310 0.0147 0.0823 -0.1413 0.2950 -0.0971
8 Li :pz -0.0000 0.0031 0.0030 -0.0230 -0.0405 -1.0594 0.6831
9 Li :pz 0.0000 -0.0007 -0.0004 -0.0003 -0.4287 1.4364 -0.3806
10 Li :dxx 0.0000 -0.0009 -0.0033 -0.0078 -0.0292 0.0358 -0.0673
11 Li :dyy 0.0000 -0.0009 -0.0033 -0.0078 -0.0292 0.0358 -0.0673
12 Li :dzz -0.0001 -0.0042 0.0086 0.0170 0.0022 -0.1137 -0.0829
13 Li :dxx -0.0001 -0.0071 -0.0146 -0.0272 0.1437 -0.1638 0.3468
14 Li :dyy -0.0001 -0.0071 -0.0146 -0.0272 0.1437 -0.1638 0.3468
15 Li :dzz 0.0002 -0.0088 -0.0079 0.0026 -0.0045 0.4702 0.4017
16 Li :dxx -0.0000 0.0004 -0.0041 0.0171 1.6973 1.1122 7.2257
17 Li :dyy -0.0000 0.0004 -0.0041 0.0171 1.6973 1.1122 7.2257
18 Li :dzz -0.0000 0.0008 -0.0015 -0.0068 1.7672 0.8533 7.1486
21 Li :fzzz -0.0000 -0.0035 0.0061 0.0075 0.0022 -0.0194 0.0096
22 Li :fxxz -0.0000 -0.0029 -0.0005 -0.0006 -0.0021 0.0271 -0.0080
23 Li :fyyz -0.0000 -0.0029 -0.0005 -0.0006 -0.0021 0.0271 -0.0080
24 Li :fzzz 0.0000 -0.0027 0.0012 -0.0070 -0.0052 0.0477 -0.0181
25 Li :g500 0.0000 0.0003 0.0004 0.0010 -0.0068 0.0136 -0.0105
26 Li :g500 0.0000 0.0006 0.0009 0.0020 -0.0136 0.0272 -0.0209
27 Li :g500 -0.0000 0.0008 0.0006 -0.0010 -0.0035 -0.0155 -0.0285
28 Li :g500 0.0000 0.0003 0.0004 0.0010 -0.0068 0.0136 -0.0105
29 Li :g500 -0.0000 0.0008 0.0006 -0.0010 -0.0035 -0.0155 -0.0285
30 Li :g500 -0.0000 0.0002 0.0016 0.0003 0.0037 -0.0318 -0.0171
31 F :s 1.0018 -0.0006 -0.0084 0.0006 0.0006 -0.0031 0.0017
32 F :s 0.0071 0.0330 0.9380 -0.0610 -0.0203 -0.0563 0.0169
33 F :s 0.0001 -0.0010 0.0077 -0.0096 -0.0085 0.0381 -0.0212
34 F :s -0.0025 -0.0000 -0.0112 0.0040 -0.0205 0.0648 -0.0311
35 F :s -0.0038 0.0093 -0.0423 -0.0724 0.1008 -0.4015 0.2140
36 F :pz -0.0018 -0.0198 -0.0332 -0.9329 0.0156 -0.0079 -0.0221
37 F :pz 0.0009 0.0027 0.0023 -0.0025 -0.0079 0.0455 -0.0178
38 F :pz 0.0008 -0.0101 -0.0058 0.0559 0.0356 -0.2015 0.0810
39 F :pz 0.0005 -0.0000 0.0138 -0.0297 -0.0308 0.1016 -0.0560
46 F :dxx 0.0003 -0.0006 0.0061 -0.0059 -0.0093 0.0400 -0.0214
47 F :dyy 0.0003 -0.0006 0.0061 -0.0059 -0.0093 0.0400 -0.0214
48 F :dzz 0.0003 0.0021 0.0106 0.0015 -0.0087 0.0406 -0.0192
52 F :fxxz -0.0000 0.0011 0.0007 -0.0052 -0.0036 0.0200 -0.0077
53 F :fyyz -0.0000 0.0011 0.0007 -0.0052 -0.0036 0.0200 -0.0077
54 F :fzzz -0.0000 0.0006 -0.0003 -0.0070 -0.0036 0.0206 -0.0086
Orbital 8 9 10 11 12 13 14
1 Li :s 0.0545 0.0000 0.0689 0.0334 -0.0608 -0.0553 0.0000
2 Li :s 0.0842 0.0000 0.2981 0.1274 -0.0108 0.1286 0.0000
3 Li :s 27.8917 -0.0000 60.3364 -5.1096 -49.0518 -45.6398 -0.0000
4 Li :s -49.4933 0.0000-103.3456 5.5976 86.0953 83.2949 0.0000
5 Li :s 3.7167 -0.0000 6.6527 -0.5595 -4.3715 -3.8942 -0.0000
6 Li :pz -0.0055 -0.0000 -0.0452 0.0170 -0.0901 -0.0075 -0.0000
7 Li :pz -0.6223 0.0000 -0.3318 -3.6050 0.5963 3.3903 0.0000
8 Li :pz -1.6401 0.0000 1.1110 2.2190 1.5890 -0.9627 0.0000
9 Li :pz 0.8869 -0.0000 -0.4577 -0.7866 -0.5007 0.2751 -0.0000
10 Li :dxx -0.1597 0.4043 -0.0176 -0.2637 0.1159 -0.3851 0.8466
11 Li :dyy -0.1597 -0.4043 -0.0176 -0.2637 0.1159 -0.3851 -0.8466
12 Li :dzz 0.0675 -0.0000 -0.0946 0.2051 -0.2873 0.6252 -0.0000
13 Li :dxx 0.8180 -1.8149 0.1334 1.4199 -0.8002 1.5016 -3.9109
14 Li :dyy 0.8180 1.8149 0.1334 1.4199 -0.8002 1.5016 3.9109
15 Li :dzz -0.7808 0.0000 0.7706 -2.1416 2.3175 -1.5505 0.0000
16 Li :dxx 5.3276 0.9050 12.1402 -0.9811 -10.3764 -10.8146 0.8310
17 Li :dyy 5.3276 -0.9050 12.1402 -0.9811 -10.3764 -10.8146 -0.8310
18 Li :dzz 6.2484 -0.0000 11.7625 0.4397 -11.1733 -10.0483 -0.0000
19 Li :fxxz 0.0222 0.0146 0.0007 0.0833 -0.0389 -0.0442 -0.0792
20 Li :fyyz 0.0222 -0.0146 0.0007 0.0833 -0.0389 -0.0442 0.0792
21 Li :fzzz -0.0459 -0.0000 0.0432 -0.0251 0.0901 0.0527 -0.0000
22 Li :fxxz 0.1547 -0.0445 -0.1017 0.2258 -0.2896 -0.3739 0.2954
23 Li :fyyz 0.1547 0.0445 -0.1017 0.2258 -0.2896 -0.3739 -0.2954
24 Li :fzzz 0.1128 -0.0000 -0.0945 -0.0774 -0.2481 0.2109 -0.0000
25 Li :g500 -0.0459 0.1381 0.0128 -0.0881 0.0348 -0.1456 0.2953
26 Li :g500 -0.0919 -0.0000 0.0255 -0.1762 0.0697 -0.2912 -0.0000
27 Li :g500 0.0186 0.1380 -0.0231 0.0288 -0.1394 0.0097 0.2900
28 Li :g500 -0.0459 -0.1381 0.0128 -0.0881 0.0348 -0.1456 -0.2953
29 Li :g500 0.0186 -0.1380 -0.0231 0.0288 -0.1394 0.0097 -0.2900
30 Li :g500 0.0493 -0.0000 -0.0253 0.0783 -0.1489 0.2147 -0.0000
31 F :s 0.0002 -0.0000 0.0032 0.0153 0.0012 -0.0226 -0.0000
32 F :s 0.0656 -0.0000 -0.0030 -0.0652 0.1244 -0.1464 -0.0000
33 F :s -0.0012 -0.0000 -0.0413 -0.2186 0.0046 0.2789 -0.0000
34 F :s -0.1231 0.0000 -0.0227 -0.6210 0.2223 0.6256 0.0000
35 F :s 1.0346 0.0000 -0.0293 4.6525 -1.6380 -5.7286 -0.0000
36 F :pz -0.0491 0.0000 0.0612 -0.0917 -0.0799 0.0532 0.0000
37 F :pz 0.0540 -0.0000 -0.0655 -0.0751 -0.0944 -0.0189 -0.0000
38 F :pz -0.2168 0.0000 0.2820 0.3679 0.3868 0.0684 0.0000
39 F :pz -0.3149 -0.0000 0.0325 -1.3257 0.5078 1.2176 0.0000
43 F :dxx -0.0013 0.0002 -0.0026 -0.0173 0.0016 0.0207 0.0000
44 F :dyy -0.0013 -0.0002 -0.0026 -0.0173 0.0016 0.0207 -0.0000
45 F :dzz 0.0019 -0.0000 -0.0038 -0.0134 -0.0024 0.0206 -0.0000
46 F :dxx -0.0329 0.0018 -0.0302 -0.2711 0.0530 0.3072 -0.0033
47 F :dyy -0.0329 -0.0018 -0.0302 -0.2711 0.0530 0.3072 0.0033
48 F :dzz 0.0049 -0.0000 -0.0433 -0.2266 -0.0092 0.3028 -0.0000
52 F :fxxz 0.0203 0.0003 -0.0271 -0.0390 -0.0352 -0.0068 -0.0015
53 F :fyyz 0.0203 -0.0003 -0.0271 -0.0390 -0.0352 -0.0068 0.0015
54 F :fzzz 0.0190 -0.0000 -0.0275 -0.0415 -0.0343 -0.0061 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.0324 -0.0103 0.0576 0.0130 0.1003 -0.0185 -0.0000
2 Li :px -0.0516 -0.1652 -0.3525 -0.2170 1.6323 -0.1198 0.0000
3 Li :px -0.0312 0.5724 2.1311 1.0285 -2.6168 0.1681 -0.0000
4 Li :px 0.0039 -1.2959 -1.2636 -0.4034 0.8921 -0.0503 -0.0000
5 Li :dxz -0.0229 0.1061 -0.2018 0.8766 0.3514 1.2094 -0.0000
6 Li :dxz 0.0089 -0.4543 0.8669 -3.9223 -1.7396 -5.5649 0.0000
7 Li :dxz -0.0312 0.2342 -0.5725 1.7855 0.4793 1.2896 -0.0000
8 Li :fxxx 0.0014 0.0097 0.0307 0.0057 -0.0769 0.0565 -0.0820
9 Li :fxyy 0.0014 0.0097 0.0307 0.0057 -0.0769 0.0565 0.2459
10 Li :fxzz -0.0071 0.0126 0.0294 0.0678 -0.0735 -0.1784 -0.0000
11 Li :fxxx 0.0014 -0.0253 -0.0690 -0.0172 0.2025 -0.1692 0.2630
12 Li :fxyy 0.0014 -0.0253 -0.0690 -0.0172 0.2025 -0.1692 -0.7891
13 Li :fxzz -0.0027 -0.0257 -0.0629 -0.1594 0.1822 0.7031 -0.0000
14 Li :g500 -0.0006 0.0352 -0.0671 0.2973 0.1263 0.4307 -0.0071
15 Li :g500 -0.0006 0.0352 -0.0671 0.2973 0.1263 0.4307 0.0212
16 Li :g500 -0.0031 0.0362 -0.0667 0.3021 0.1259 0.4341 -0.0000
17 F :px -0.9163 0.0569 -0.0945 -0.1752 -0.1267 0.0384 0.0000
18 F :px 0.0067 0.0032 0.0019 0.0029 -0.0133 -0.0689 -0.0000
19 F :px 0.0078 -0.0140 -0.0077 0.0105 0.0607 0.2808 0.0000
20 F :px -0.0486 0.0116 -0.0171 -0.0594 -0.0746 -0.3670 -0.0000
23 F :dxz 0.0104 0.0036 0.0003 0.0293 -0.0139 -0.0192 0.0000
27 F :fxxx -0.0013 0.0013 0.0008 -0.0026 -0.0067 -0.0294 0.0003
28 F :fxyy -0.0013 0.0013 0.0008 -0.0026 -0.0067 -0.0294 -0.0009
29 F :fxzz -0.0032 0.0016 0.0002 -0.0028 -0.0051 -0.0186 -0.0000
Orbital 8 9 10 11
1 Li :px 0.0469 0.3355 -0.0083 -0.0679
2 Li :px 0.7841 -0.1306 1.3808 0.5248
3 Li :px -0.2957 2.3459 -0.0507 -0.0523
4 Li :px 0.0712 -0.6349 0.0048 0.0045
5 Li :dxz -1.7534 -0.1347 1.1864 -2.7334
6 Li :dxz 8.1103 0.4054 -3.0377 10.9240
7 Li :dxz -1.1360 -0.0247 0.8851 -1.0639
8 Li :fxxx 0.0545 0.1722 -0.0450 -0.0592
9 Li :fxyy 0.0545 0.1722 -0.0450 -0.0592
10 Li :fxzz -0.2734 0.2027 0.1667 0.3570
11 Li :fxxx -0.1726 -0.4861 -0.1155 0.0048
12 Li :fxyy -0.1726 -0.4861 -0.1155 0.0048
13 Li :fxzz 0.9638 -0.4803 0.6344 0.1996
14 Li :g500 -0.5853 -0.0431 0.3908 -0.9581
15 Li :g500 -0.5853 -0.0431 0.3908 -0.9581
16 Li :g500 -0.5883 -0.0340 0.4730 -0.9369
17 F :px -0.3075 -0.0229 0.2654 0.3182
18 F :px -0.2775 0.0155 -0.7321 -0.5551
19 F :px 1.1728 -0.0582 3.3060 2.4964
20 F :px -1.4696 -0.0488 -3.7388 -2.2532
22 F :dxz -0.0077 -0.0013 0.0031 0.0120
23 F :dxz -0.0521 0.0172 0.1257 0.1123
24 F :fxxx -0.0033 -0.0001 -0.0137 -0.0102
25 F :fxyy -0.0033 -0.0001 -0.0137 -0.0102
26 F :fxzz -0.0044 0.0004 -0.0131 -0.0075
27 F :fxxx -0.1168 0.0050 -0.3347 -0.2467
28 F :fxyy -0.1168 0.0050 -0.3347 -0.2467
29 F :fxzz -0.1128 0.0052 -0.3369 -0.2640
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.0324 -0.0103 0.0576 0.0130 0.1003 -0.0185 -0.0000
2 Li :py -0.0516 -0.1652 -0.3525 -0.2170 1.6323 -0.1198 0.0000
3 Li :py -0.0312 0.5724 2.1311 1.0285 -2.6168 0.1681 -0.0000
4 Li :py 0.0039 -1.2959 -1.2636 -0.4034 0.8921 -0.0503 -0.0000
5 Li :dyz -0.0229 0.1061 -0.2018 0.8766 0.3514 1.2094 -0.0000
6 Li :dyz 0.0089 -0.4543 0.8669 -3.9223 -1.7396 -5.5649 0.0000
7 Li :dyz -0.0312 0.2342 -0.5725 1.7855 0.4793 1.2896 -0.0000
8 Li :fxxy 0.0014 0.0097 0.0307 0.0057 -0.0769 0.0565 0.2459
9 Li :fyyy 0.0014 0.0097 0.0307 0.0057 -0.0769 0.0565 -0.0820
10 Li :fyzz -0.0071 0.0126 0.0294 0.0678 -0.0735 -0.1784 -0.0000
11 Li :fxxy 0.0014 -0.0253 -0.0690 -0.0172 0.2025 -0.1692 -0.7891
12 Li :fyyy 0.0014 -0.0253 -0.0690 -0.0172 0.2025 -0.1692 0.2630
13 Li :fyzz -0.0027 -0.0257 -0.0629 -0.1594 0.1822 0.7031 -0.0000
14 Li :g500 -0.0006 0.0352 -0.0671 0.2973 0.1263 0.4307 0.0212
15 Li :g500 -0.0006 0.0352 -0.0671 0.2973 0.1263 0.4307 -0.0071
16 Li :g500 -0.0031 0.0362 -0.0667 0.3021 0.1259 0.4341 -0.0000
17 F :py -0.9163 0.0569 -0.0945 -0.1752 -0.1267 0.0384 -0.0000
18 F :py 0.0067 0.0032 0.0019 0.0029 -0.0133 -0.0689 0.0000
19 F :py 0.0078 -0.0140 -0.0077 0.0105 0.0607 0.2808 -0.0000
20 F :py -0.0486 0.0116 -0.0171 -0.0594 -0.0746 -0.3670 0.0000
23 F :dyz 0.0104 0.0036 0.0003 0.0293 -0.0139 -0.0192 0.0000
27 F :fxxy -0.0013 0.0013 0.0008 -0.0026 -0.0067 -0.0294 -0.0009
28 F :fyyy -0.0013 0.0013 0.0008 -0.0026 -0.0067 -0.0294 0.0003
29 F :fyzz -0.0032 0.0016 0.0002 -0.0028 -0.0051 -0.0186 -0.0000
Orbital 8 9 10 11
1 Li :py 0.0469 0.3355 -0.0083 -0.0679
2 Li :py 0.7841 -0.1306 1.3808 0.5248
3 Li :py -0.2957 2.3459 -0.0507 -0.0523
4 Li :py 0.0712 -0.6349 0.0048 0.0045
5 Li :dyz -1.7534 -0.1347 1.1864 -2.7334
6 Li :dyz 8.1103 0.4054 -3.0377 10.9240
7 Li :dyz -1.1360 -0.0247 0.8851 -1.0639
8 Li :fxxy 0.0545 0.1722 -0.0450 -0.0592
9 Li :fyyy 0.0545 0.1722 -0.0450 -0.0592
10 Li :fyzz -0.2734 0.2027 0.1667 0.3570
11 Li :fxxy -0.1726 -0.4861 -0.1155 0.0048
12 Li :fyyy -0.1726 -0.4861 -0.1155 0.0048
13 Li :fyzz 0.9638 -0.4803 0.6344 0.1996
14 Li :g500 -0.5853 -0.0431 0.3908 -0.9581
15 Li :g500 -0.5853 -0.0431 0.3908 -0.9581
16 Li :g500 -0.5883 -0.0340 0.4730 -0.9369
17 F :py -0.3075 -0.0229 0.2654 0.3182
18 F :py -0.2775 0.0155 -0.7321 -0.5551
19 F :py 1.1728 -0.0582 3.3060 2.4964
20 F :py -1.4696 -0.0488 -3.7388 -2.2532
22 F :dyz -0.0077 -0.0013 0.0031 0.0120
23 F :dyz -0.0521 0.0172 0.1257 0.1123
24 F :fxxy -0.0033 -0.0001 -0.0137 -0.0102
25 F :fyyy -0.0033 -0.0001 -0.0137 -0.0102
26 F :fyzz -0.0044 0.0004 -0.0131 -0.0075
27 F :fxxy -0.1168 0.0050 -0.3347 -0.2467
28 F :fyyy -0.1168 0.0050 -0.3347 -0.2467
29 F :fyzz -0.1128 0.0052 -0.3369 -0.2640
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.8087 -1.6933 0.8038 3.0902 0.1002 0.0000 0.2199
2 Li :dxy 3.6297 7.8219 -3.7855 -11.5233 -0.4060 -0.0000 -0.8078
3 Li :dxy -1.8100 -1.6621 0.7366 1.4433 0.0480 0.0000 0.0866
4 Li :fxyz -0.0291 0.1585 0.3668 -0.1376 0.1209 -0.0000 1.5560
5 Li :fxyz 0.0889 -0.5909 -1.1364 0.0729 -0.1227 -0.0000 -1.0268
6 Li :g500 -0.2763 -0.5906 0.2787 1.0740 0.1486 -0.2887 0.0721
7 Li :g500 -0.2763 -0.5906 0.2787 1.0740 0.1486 0.2887 0.0721
8 Li :g500 -0.2760 -0.5800 0.3097 1.0941 -0.6251 0.0000 0.1046
10 F :dxy -0.0005 -0.0000 -0.0065 0.0015 0.0017 -0.0000 0.0110
11 F :dxy -0.0036 0.0067 -0.0167 0.0047 0.0433 -0.0000 0.0868
13 F :fxyz -0.0007 0.0031 0.0107 -0.0016 -0.0362 0.0000 0.0182
Orbital 8 9 10
1 Li :dxy -0.8184 -0.1765 0.1784
2 Li :dxy 9.9001 0.3098 -0.1920
3 Li :dxy -0.9555 -0.0148 0.0239
4 Li :fxyz -0.0131 -0.6033 0.3170
5 Li :fxyz -0.0044 0.0692 -0.1864
6 Li :g500 -1.0926 0.0115 0.0007
7 Li :g500 -1.0926 0.0115 0.0007
8 Li :g500 -1.1074 -0.4518 0.0947
9 F :dxy -0.0006 -0.0002 -0.0348
10 F :dxy 0.0035 0.1372 -0.0295
11 F :dxy 0.0380 1.3504 -0.0231
12 F :fxyz 0.0004 0.0002 -0.0922
13 F :fxyz -0.0071 0.0090 1.0515
14 F :g500 -0.0009 -0.0292 -0.0235
15 F :g500 -0.0009 -0.0292 -0.0235
16 F :g500 -0.0008 -0.0284 -0.0249
Total CPU time used in SIRIUS : 2.44 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 -26.1146
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4194
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 : -107.2948003331053712
Iter. 1: Coupled cluster CC2 energy : -107.2946510764135581
Iter. 2: Coupled cluster CC2 energy : -107.2977481662659471
Iter. 3: Coupled cluster CC2 energy : -107.2988217595411697
Iter. 4: Coupled cluster CC2 energy : -107.2986978082987832
Iter. 5: Coupled cluster CC2 energy : -107.2986835081729424
Iter. 6: Coupled cluster CC2 energy : -107.2987119383528096
Iter. 7: Coupled cluster CC2 energy : -107.2987157971711696
Iter. 8: Coupled cluster CC2 energy : -107.2987137457590165
Iter. 9: Coupled cluster CC2 energy : -107.2987136974481501
Iter. 10: Coupled cluster CC2 energy : -107.2987135622169887
Iter. 11: Coupled cluster CC2 energy : -107.2987135192683184
Iter. 12: Coupled cluster CC2 energy : -107.2987135425853040
Iter. 13: Coupled cluster CC2 energy : -107.2987135473742342
CC2 energy converged to within 0.10D-07 is -107.298713547374
Final 2-norm of the CC vector function: 7.14182292D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9891083971
Total MP2 energy: -107.2948003331
Total CC2 energy: -107.2987135474
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 37954
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no.144
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2304767189 6.2715905495
2 0.2866243202 7.7994445013
3 0.2923502531 7.9552550596
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.068236828471271
@@ 1 2 -107.012089227160516
@@ 1 3 -107.006363294324103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0512 %
Double Excitation Contribution : 7.9488 %
||T1||/||T2|| : 3.4030
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 | | 0.819465 |
| 1 1 | 2 2 | 58 | | 0.269092 |
| 1 1 | 3 2 | 59 | | -0.351146 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.067636 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.064452 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.067636 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.064452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.191887
Printed all double excitations greater than 0.056387
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3551 %
Double Excitation Contribution : 7.6449 %
||T1||/||T2|| : 3.4757
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 | | -0.572275 |
| 2 2 | 2 1 | 114 | | 0.324372 |
| 3 3 | 1 1 | 144 | | 0.572275 |
| 3 3 | 2 1 | 145 | | -0.324372 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.055898 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.060040 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.055898 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.060040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9375
Printed all single excitations greater than 0.192203
Printed all double excitations greater than 0.055299
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2995 %
Double Excitation Contribution : 8.7005 %
||T1||/||T2|| : 3.2394
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 | | 0.598648 |
| 2 2 | 2 1 | 114 | | -0.290162 |
| 3 3 | 1 1 | 144 | | 0.598648 |
| 3 3 | 2 1 | 145 | | -0.290162 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.061697 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.061697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.191102
Printed all double excitations greater than 0.058993
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 75734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no.144
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2295802040 6.2471951385
2 0.2818369595 7.6691737895
3 0.2853119993 7.7637344334
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.069133343358885
@@ 1 2 -107.016876587876681
@@ 1 3 -107.013401548047511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8173 %
Double Excitation Contribution (+/-): 1.1607 % / 2.0221 %
||T1||/||T2|| : 5.5154
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 | | 0.834366 |
| 1 1 | 2 2 | 58 | | 0.280041 |
| 1 1 | 3 2 | 59 | | -0.359819 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 2 1 | 63 1 | (+) 1954 | 0.007458 |
| 1 1 1 1 | 13 1 2 1 | 69 1 | (+) 2347 | -0.008637 |
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.009227 |
| 1 1 1 1 | 24 1 2 1 | 80 1 | (+) 3161 | -0.008487 |
| 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | 0.009585 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.008652 |
| 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | -0.012633 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.009158 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.012263 |
| 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | 0.008540 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.010701 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.012554 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.019129 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.016276 |
| 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | -0.008357 |
| 1 1 1 1 | 11 1 2 2 | 67 57 | (-) 2268 | -0.026993 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.013906 |
| 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | -0.014990 |
| 1 1 1 1 | 15 1 2 2 | 71 57 | (-) 2542 | 0.008542 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.021226 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.026332 |
| 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.008929 |
| 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | -0.012803 |
| 1 1 1 1 | 11 2 2 2 | 67 58 | (-) 2269 | -0.008594 |
| 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | 0.008531 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.007422 |
| 1 1 1 1 | 11 3 2 2 | 67 59 | (-) 2270 | 0.010634 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.009334 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.011085 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.016445 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.018650 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.023188 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.026348 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.031392 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.034373 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.021659 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.024046 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.029904 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.032783 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | -0.014990 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | -0.016089 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.016616 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.017476 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | 0.008191 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.008363 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.011344 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.012719 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | -0.008440 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | -0.008145 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | (+) 8442 | 0.008008 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | 0.009063 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | 0.007922 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.009302 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.010756 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | 0.007304 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.009466 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.010570 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.007445 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.009597 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.011220 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.012287 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.013471 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.009734 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.011075 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.012340 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.013507 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.007445 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.016445 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.018650 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.023188 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.026348 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.031392 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.034373 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.021659 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.024046 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.029904 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.032783 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | -0.014990 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | -0.016089 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.016616 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.017476 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | 0.008191 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.008363 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.011344 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.012719 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | -0.008440 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | -0.008145 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | (+) 12937 | 0.008008 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | 0.009063 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | 0.007922 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.009302 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.010756 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | 0.007304 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.009466 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.010570 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.007445 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.009597 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.011220 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.012287 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.013471 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.009734 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.011075 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.012340 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.013507 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.007445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.196792
Printed all double excitations greater than 0.007136
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4066 %
Double Excitation Contribution (+/-): 1.0356 % / 1.5578 %
||T1||/||T2|| : 6.1286
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 | | 0.564432 |
| 2 2 | 2 1 | 114 | | -0.346960 |
| 3 3 | 1 1 | 144 | | 0.564432 |
| 3 3 | 2 1 | 145 | | -0.346960 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | 0.007055 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | -0.007598 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | (+) 6352 | 0.006737 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | -0.007213 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.006527 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.007529 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.007720 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.010495 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.011210 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.008791 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.009163 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.014982 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.015874 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.008034 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.008491 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.007042 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.007668 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | -0.007526 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | 0.007784 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.011092 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.011782 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.006750 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007121 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.013834 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.014553 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.008007 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.008400 |
| 2 1 2 1 | 1 29 1 2 | 113 85 | (+) 6413 | -0.006843 |
| 2 1 2 1 | 1 29 1 2 | 113 85 | (-) 6413 | 0.007267 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | 0.007055 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.007598 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | (+) 10320 | 0.006737 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | -0.007213 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.006527 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | -0.007529 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.007720 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.010495 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.011210 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.008791 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.009163 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.014982 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.015874 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.008034 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.008491 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.007042 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.007668 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.007526 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.007784 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.011092 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.011782 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.006750 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.007121 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.013834 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.014553 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.008007 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.008400 |
| 3 1 3 1 | 1 29 1 2 | 144 85 | (+) 10381 | -0.006843 |
| 3 1 3 1 | 1 29 1 2 | 144 85 | (-) 10381 | 0.007267 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.011803 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.024329 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.015492 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.024468 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.013527 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.013515 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.006623 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.008390 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.007167 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.010901 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.007793 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.014012 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.007033 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.008176 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.023047 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.021847 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.010237 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.023523 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.021126 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.015052 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.013373 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.019590 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.021316 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.010645 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.011752 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.010431 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.011735 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (+) 12516 | -0.006789 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.007577 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.021847 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.010237 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.017945 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.014099 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.009439 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.010857 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.006708 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.010980 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.012118 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.007074 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.023523 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.021126 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.014099 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.009439 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.008485 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.015052 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.013373 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.010857 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.006708 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.019590 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.021316 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.010980 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.012118 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | -0.010645 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.011752 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.010431 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.011735 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.007074 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (+) 10423 | -0.006789 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | 0.007577 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.011803 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.024329 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.015492 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.024468 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.013527 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.013515 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.006623 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.008390 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.007167 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.010901 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.007793 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.014012 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.007033 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.008176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.197390
Printed all double excitations greater than 0.006442
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2568 %
Double Excitation Contribution (+/-): 0.8118 % / 1.9314 %
||T1||/||T2|| : 5.9543
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 | | 0.579510 |
| 2 2 | 2 1 | 114 | | -0.337506 |
| 3 3 | 1 1 | 144 | | -0.579510 |
| 3 3 | 2 1 | 145 | | 0.337506 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | 0.007252 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | -0.007862 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | 0.006652 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | (+) 6352 | 0.006941 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | -0.007432 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.006806 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.007611 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.008128 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.010738 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.011779 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.008946 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.009540 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.015357 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.016482 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.007733 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.008419 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.007283 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.007939 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | -0.007699 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | 0.008051 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.011401 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.012174 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007019 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.014244 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.015011 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.007808 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.008228 |
| 2 1 2 1 | 1 29 1 2 | 113 85 | (+) 6413 | -0.007061 |
| 2 1 2 1 | 1 29 1 2 | 113 85 | (-) 6413 | 0.007472 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | -0.007252 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.007862 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | -0.006652 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | (+) 10320 | -0.006941 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | 0.007432 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | 0.006806 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.007611 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.008128 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.010738 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.011779 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.008946 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.009540 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.015357 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.016482 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | -0.007733 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | 0.008419 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | 0.007283 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | -0.007939 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.007699 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.008051 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.011401 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.012174 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.007019 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.014244 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.015011 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.007808 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.008228 |
| 3 1 3 1 | 1 29 1 2 | 144 85 | (+) 10381 | 0.007061 |
| 3 1 3 1 | 1 29 1 2 | 144 85 | (-) 10381 | -0.007472 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.012598 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.025547 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.016198 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.025338 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.013960 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.013931 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.006817 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.008625 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.007372 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.011048 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.007843 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.013869 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.006875 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.008024 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | -0.025931 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.010189 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.024304 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.020722 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.026178 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.013017 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.016778 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.020704 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.021763 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.011250 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.011872 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.011256 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.011640 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (+) 12516 | -0.007455 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.007381 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.010189 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.024304 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | -0.019454 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.008950 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.014922 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.011664 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.011343 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.011566 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.020722 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.026178 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.008950 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.014922 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | -0.008602 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | -0.013017 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | 0.016778 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.011664 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.020704 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.021763 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.011343 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.011566 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.011250 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.011872 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.011256 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.011640 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (+) 10423 | 0.007455 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.007381 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.012598 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.025547 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | -0.016198 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.025338 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.013960 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.013931 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | -0.006817 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.008625 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | 0.007372 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.011048 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.007843 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.013869 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.006875 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.008024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.197238
Printed all double excitations greater than 0.006625
*******************************************************************************
--------------------------
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 0.2223331932 6.0499939426
2 0.2958305382 8.0499584352
3 0.3017557633 8.2111920135
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.076380354181197
@@ 2 2 -107.002883009205163
@@ 2 3 -106.996957784044056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9829 %
Double Excitation Contribution : 8.0171 %
||T1||/||T2|| : 3.3872
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 | | 0.818515 |
| 1 2 | 2 1 | 64 | | 0.273991 |
| 1 2 | 3 1 | 65 | | -0.345587 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 26 2 2 | 48 82 | 10902 | 0.061729 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.077147 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.070472 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | 0.066584 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.061815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.191815
Printed all double excitations greater than 0.056629
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1228 %
Double Excitation Contribution : 7.8772 %
||T1||/||T2|| : 3.4198
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 | | 0.808773 |
| 2 1 | 2 2 | 33 | | -0.458440 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.070202 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | 0.064589 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.068799 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | 0.064021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.191961
Printed all double excitations greater than 0.056133
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1573 %
Double Excitation Contribution : 7.8427 %
||T1||/||T2|| : 3.4279
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 | | 0.786921 |
| 1 2 | 3 1 | 65 | | 0.320676 |
| 1 2 | 4 1 | 66 | | -0.305917 |
| 1 2 | 7 1 | 69 | | 0.237772 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | 0.078865 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | 0.068820 |
| 4 1 3 1 | 2 27 1 2 | 120 83 | 11108 | 0.066515 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | 0.059722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.191997
Printed all double excitations greater than 0.056010
*******************************************************************************
--------------------------
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 0.2218044968 6.0356073810
2 0.2948648273 8.0236801046
3 0.2997738077 8.1572602586
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.076909050608364
@@ 2 2 -107.003848720111876
@@ 2 3 -106.998939739629918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0860 %
Double Excitation Contribution (+/-): 0.9239 % / 1.9902 %
||T1||/||T2|| : 5.7720
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 | | 0.834611 |
| 1 2 | 2 1 | 64 | | 0.290432 |
| 1 2 | 3 1 | 65 | | -0.351383 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.038379 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.035760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.197064
Printed all double excitations greater than 0.034141
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9439 %
Double Excitation Contribution (+/-): 1.0659 % / 1.9902 %
||T1||/||T2|| : 5.6322
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 | | 0.821536 |
| 2 1 | 2 2 | 33 | | -0.476879 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.035079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.196920
Printed all double excitations greater than 0.034963
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1025 %
Double Excitation Contribution (+/-): 0.9228 % / 1.9747 %
||T1||/||T2|| : 5.7890
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 | | -0.216318 |
| 1 2 | 2 1 | 64 | | 0.791541 |
| 1 2 | 3 1 | 65 | | 0.315415 |
| 1 2 | 4 1 | 66 | | -0.327927 |
| 1 2 | 7 1 | 69 | | 0.265252 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | -0.036663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.197081
Printed all double excitations greater than 0.034044
*******************************************************************************
--------------------------
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 0.2223331932 6.0499939426
2 0.2958305382 8.0499584352
3 0.3017557633 8.2111920135
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.076380354181211
@@ 3 2 -107.002883009205149
@@ 3 3 -106.996957784044085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9829 %
Double Excitation Contribution : 8.0171 %
||T1||/||T2|| : 3.3872
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 | | 0.818515 |
| 1 3 | 2 1 | 80 | | 0.273991 |
| 1 3 | 3 1 | 81 | | -0.345587 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | 0.066584 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.061815 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | 13717 | 0.061729 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.077147 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.070472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.191815
Printed all double excitations greater than 0.056629
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1228 %
Double Excitation Contribution : 7.8772 %
||T1||/||T2|| : 3.4198
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 | | 0.808773 |
| 3 1 | 2 2 | 33 | | -0.458440 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.068799 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | 0.064021 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.070202 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | 0.064589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.191961
Printed all double excitations greater than 0.056133
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1573 %
Double Excitation Contribution : 7.8427 %
||T1||/||T2|| : 3.4279
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 | | 0.786921 |
| 1 3 | 3 1 | 81 | | 0.320676 |
| 1 3 | 4 1 | 82 | | -0.305917 |
| 1 3 | 7 1 | 85 | | 0.237772 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 48 2 2 | 59 104 | 13861 | 0.066515 |
| 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | 0.059722 |
| 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | 0.078865 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | 0.068820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.191997
Printed all double excitations greater than 0.056010
*******************************************************************************
--------------------------
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 0.2218044968 6.0356073810
2 0.2948648273 8.0236801046
3 0.2997738077 8.1572602586
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.076909050608393
@@ 3 2 -107.003848720111876
@@ 3 3 -106.998939739629932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0860 %
Double Excitation Contribution (+/-): 0.9239 % / 1.9902 %
||T1||/||T2|| : 5.7720
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 | | 0.834611 |
| 1 3 | 2 1 | 80 | | 0.290432 |
| 1 3 | 3 1 | 81 | | -0.351383 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.038379 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.035760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.197064
Printed all double excitations greater than 0.034141
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9439 %
Double Excitation Contribution (+/-): 1.0659 % / 1.9902 %
||T1||/||T2|| : 5.6322
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 | | 0.821536 |
| 3 1 | 2 2 | 33 | | -0.476879 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.035079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.196920
Printed all double excitations greater than 0.034963
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1025 %
Double Excitation Contribution (+/-): 0.9228 % / 1.9747 %
||T1||/||T2|| : 5.7890
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 | | -0.216318 |
| 1 3 | 2 1 | 80 | | 0.791541 |
| 1 3 | 3 1 | 81 | | 0.315415 |
| 1 3 | 4 1 | 82 | | -0.327927 |
| 1 3 | 7 1 | 85 | | 0.265252 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | -0.036663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.197081
Printed all double excitations greater than 0.034044
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 34406
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2866244961 7.7994492873
2 0.2878407912 7.8325463617
3 0.3529259059 9.6036024244
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.012089051276575
@@ 4 2 -107.010872756136663
@@ 4 3 -106.945787641426364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0596 %
Double Excitation Contribution : 7.9404 %
||T1||/||T2|| : 3.4050
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 | | 0.571368 |
| 2 3 | 2 1 | 65 | | -0.323857 |
| 3 2 | 1 1 | 33 | | 0.571352 |
| 3 2 | 2 1 | 34 | | -0.323848 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.012478 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.011569 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.029661 |
| 4 1 1 1 | 13 5 1 2 | 13 61 | 23609 | -0.014760 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.017638 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.023167 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.027869 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.020763 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.015531 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.013140 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.014681 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.031381 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.041051 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.055261 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.035290 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.049396 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.027262 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.026934 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.013128 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016441 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.014321 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.025931 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.012938 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.014652 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.016236 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.021484 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.024727 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.019191 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.013465 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.016077 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.023311 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.018863 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.032596 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.015703 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.015904 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.013031 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.024057 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.028238 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.036684 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.048962 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.031079 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.043671 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.023685 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.023479 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.011371 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.015008 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.012687 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.016225 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.013529 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.015852 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.023033 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.012883 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.013465 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.016078 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.023311 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.018864 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.032596 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.031382 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.041053 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.055263 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.035291 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.049396 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.027262 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.026934 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.013129 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.016442 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.014322 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.016226 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.013530 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.015852 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.023168 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.027871 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.020764 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.025932 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.012939 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.014652 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.015703 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.015904 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.013032 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.024058 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.029662 |
| 3 2 2 2 | 17 6 1 1 | 49 118 | 29003 | -0.014760 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.016236 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.012479 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.011570 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.015532 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.013140 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.014682 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.028239 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.036686 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.048963 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.031080 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.043672 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.023686 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.023479 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.011371 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.015008 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.012688 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.021485 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.024728 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.019192 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.023033 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.012883 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.017638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.191895
Printed all double excitations greater than 0.011271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3005 %
Double Excitation Contribution : 7.6995 %
||T1||/||T2|| : 3.4624
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 | | -0.574505 |
| 2 3 | 2 1 | 65 | | 0.321108 |
| 3 2 | 1 1 | 33 | | 0.574648 |
| 3 2 | 2 1 | 34 | | -0.321189 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.012557 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.011641 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.029849 |
| 4 1 1 1 | 13 5 1 2 | 13 61 | 23609 | -0.014848 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.012476 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.020409 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.026687 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.019959 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.015629 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.013221 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.014770 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.027937 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.039461 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.054962 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.035053 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.049603 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.027435 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.027072 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.013200 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016532 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.014405 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.025551 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.012804 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.014485 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.015488 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.020408 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.024268 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.018593 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.013554 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.016188 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.023481 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.018986 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.032816 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.015806 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.016001 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.013125 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.024210 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.027936 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.036449 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.049064 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.031169 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.044109 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.023925 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.023718 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.011503 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.015191 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.012797 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.016085 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.013424 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.015718 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.023057 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.012869 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.013551 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.016184 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.023476 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.018981 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.032808 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.027928 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.039451 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.054950 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.035044 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.049589 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.027428 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.027065 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.013197 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016528 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.014402 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.016082 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.013420 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.015714 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.020401 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.026681 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.019955 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.025546 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.012801 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.014481 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.015802 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.015997 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.013121 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.024203 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.029841 |
| 3 2 2 2 | 17 6 1 1 | 49 118 | 29003 | 0.014845 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.015482 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.012554 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.011638 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.015625 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.013218 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.014767 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.027928 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.036440 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.049053 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.031161 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.044097 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.023919 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.023712 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.011501 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.015187 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | 0.012794 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.020402 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.024262 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.018589 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.023053 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.012865 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.012470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.192146
Printed all double excitations greater than 0.011099
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7582 %
Double Excitation Contribution : 8.2418 %
||T1||/||T2|| : 3.3366
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 | | 0.342534 |
| 2 3 | 2 1 | 65 | | 0.554080 |
| 3 2 | 1 1 | 33 | | 0.342673 |
| 3 2 | 2 1 | 34 | | 0.554314 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.018896 |
| 4 1 1 1 | 15 6 1 2 | 15 62 | 23705 | -0.012014 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | 0.014897 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | -0.012807 |
| 4 1 1 1 | 16 6 2 2 | 32 62 | 23722 | 0.014161 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.026380 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.041383 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.052135 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.035609 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | 0.012305 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | 0.011989 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.012780 |
| 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.012350 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.020946 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.023523 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.036995 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.020423 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.031889 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.018797 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.016951 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.047492 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.025655 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.026249 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.012753 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.015986 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.013670 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.023352 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.037370 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.045965 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.031982 |
| 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | 0.011755 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | 0.011569 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.016882 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.021929 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.014796 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.018631 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.020084 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.032709 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.017155 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.028103 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.016667 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.014739 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | 0.013127 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | -0.015403 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.021720 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.018538 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.031079 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.014994 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.016070 |
| 2 1 3 1 | 16 6 1 2 | 79 62 | 23769 | 0.011814 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.023759 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.028713 |
| 2 1 3 1 | 30 6 1 2 | 93 62 | 23783 | -0.014459 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.041994 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.022154 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.023038 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.014602 |
| 2 1 3 1 | 11 7 1 2 | 74 63 | 23858 | -0.012102 |
| 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.012899 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.016873 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.021924 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.020945 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.023510 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.036975 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.020414 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.031881 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.018788 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.016942 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.013121 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | -0.015395 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.021709 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.018529 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.031064 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.014987 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.016063 |
| 4 2 1 2 | 5 8 2 1 | 21 120 | 29163 | 0.011809 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.023748 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.028700 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.041368 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.052109 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.035592 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.047470 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.025644 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.026237 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.012748 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.015980 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.013665 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.014790 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.018885 |
| 3 2 2 2 | 19 7 1 1 | 51 119 | 29099 | -0.012008 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | 0.014890 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | -0.012801 |
| 3 2 2 2 | 3 8 1 1 | 35 120 | 29177 | -0.014454 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.023346 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.012346 |
| 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | 0.011751 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | 0.011566 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.018630 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.020073 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.032690 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.017148 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.028097 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.016660 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.014732 |
| 2 2 3 2 | 5 7 1 1 | 68 119 | 29116 | 0.014156 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.037354 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.045943 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.031966 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.041974 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.022144 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.023027 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | -0.014596 |
| 2 2 3 2 | 16 8 1 1 | 79 120 | 29221 | -0.012097 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.026371 |
| 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.012897 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | 0.012302 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | 0.011986 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.012777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.191581
Printed all double excitations greater than 0.011483
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 68718
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2853102427 7.7636866337
2 0.2875868706 7.8256368298
3 0.3523795996 9.5887366734
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.013403304655242
@@ 4 2 -107.011126676767944
@@ 4 3 -106.946333947739518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2568 %
Double Excitation Contribution (+/-): 0.8118 % / 1.9314 %
||T1||/||T2|| : 5.9543
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 | | 0.579515 |
| 2 3 | 2 1 | 65 | | -0.337577 |
| 3 2 | 1 1 | 33 | | 0.579461 |
| 3 2 | 2 1 | 34 | | -0.337542 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.014241 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.015008 |
| 4 1 1 1 | 13 5 1 2 | 13 61 | (+) 23609 | -0.007059 |
| 4 1 1 1 | 13 5 1 2 | 13 61 | (-) 23609 | 0.007470 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.010169 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.013807 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.010165 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | 0.007250 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.007860 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.006650 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | (+) 23548 | 0.006940 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | -0.007430 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.013758 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019551 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.027453 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.017553 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.025000 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.013822 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013659 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.006671 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008364 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.007261 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.013474 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.006764 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007629 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009288 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.008954 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.012169 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.009345 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.006805 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.007610 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.008127 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.010737 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.011778 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.008946 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.009541 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.015358 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.016483 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.007283 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.007940 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | -0.007699 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.008051 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.011400 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.012173 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.012168 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.010184 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017342 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.020720 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.024265 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.013018 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.015423 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.020704 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.022103 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.011250 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.012008 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.011254 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011908 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | -0.007453 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.007637 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.007735 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.008421 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007021 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.007810 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.008230 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011344 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.011966 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006707 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.006806 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.007611 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.008128 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.010739 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.011779 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.008947 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.009542 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.015359 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.016484 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.013759 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.019553 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.027456 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.017555 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.025002 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.013823 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.013661 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.006672 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008365 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.007262 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.007735 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.008421 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007022 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007811 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.008231 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.010171 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.013808 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.010166 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.013475 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.006765 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.007630 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.007284 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.007940 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.007700 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.008052 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.011401 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.012174 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.014242 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.015010 |
| 3 2 2 2 | 17 6 1 1 | 49 118 | (+) 29003 | -0.007060 |
| 3 2 2 2 | 17 6 1 1 | 49 118 | (-) 29003 | 0.007471 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.010185 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.020723 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.008955 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.013019 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.011250 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.011255 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | 0.007251 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.007861 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.006651 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | (+) 28942 | 0.006941 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | -0.007431 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.012169 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.017344 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.024268 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.015425 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.022105 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.012009 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.011909 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.007638 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.009290 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.012170 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.009346 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.011967 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.006708 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.020706 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011345 |
| 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | 0.007454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.197238
Printed all double excitations greater than 0.006625
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1247 %
Double Excitation Contribution (+/-): 0.8428 % / 2.0325 %
||T1||/||T2|| : 5.8119
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 | | -0.588725 |
| 2 3 | 2 1 | 65 | | 0.329879 |
| 3 2 | 1 1 | 33 | | 0.588816 |
| 3 2 | 2 1 | 34 | | -0.329930 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.014508 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.015289 |
| 4 1 1 1 | 13 5 1 2 | 13 61 | (+) 23609 | -0.007186 |
| 4 1 1 1 | 13 5 1 2 | 13 61 | (-) 23609 | 0.007606 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.008660 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011330 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.014062 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.010342 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | 0.007383 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.008005 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | (+) 23548 | 0.007065 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | -0.007566 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.015926 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.020921 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.028380 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.018137 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.025544 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.014098 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013930 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.006799 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008520 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.007398 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.013315 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007509 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009623 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.009125 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.012100 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.009449 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.006942 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.007771 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.008291 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.010956 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.012026 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.009127 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.009724 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.015667 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.016808 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.007421 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.008096 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | -0.007841 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.008196 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.011613 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.012400 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.012684 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.010720 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017955 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.021586 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.024898 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.013529 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.015781 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.021412 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.022454 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.011502 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.012207 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.011537 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.012085 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | -0.007658 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.007729 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.007598 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.008259 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.006892 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.007663 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.008071 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011511 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.011643 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.006941 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.007769 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.008289 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.010954 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.012024 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.009125 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.009722 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.015664 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.016805 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.015924 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.020918 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.028375 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.018134 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.025540 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.014096 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013928 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.006798 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008519 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.007397 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.007598 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.008258 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.006891 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.007662 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.008070 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.011328 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.014059 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.010340 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.013314 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007507 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.007420 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.008094 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.007840 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.008195 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.011611 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.012398 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.014506 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.015287 |
| 3 2 2 2 | 17 6 1 1 | 49 118 | (+) 29003 | 0.007185 |
| 3 2 2 2 | 17 6 1 1 | 49 118 | (-) 29003 | -0.007605 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.010719 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.021583 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.009123 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.013527 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.011500 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.011536 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | -0.007382 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.008004 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | (+) 28942 | -0.007063 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | 0.007565 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.012682 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017952 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.024894 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.015778 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.022450 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.012206 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.012083 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.007728 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.009621 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.012098 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.009447 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.011642 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.008659 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.021409 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011510 |
| 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | -0.007657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.197104
Printed all double excitations greater than 0.006783
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9073 %
Double Excitation Contribution (+/-): 0.9732 % / 2.1196 %
||T1||/||T2|| : 5.5977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.362908 |
| 2 3 | 2 1 | 65 | | 0.561186 |
| 3 2 | 1 1 | 33 | | 0.362508 |
| 3 2 | 2 1 | 34 | | 0.560531 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.009477 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.010003 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | -0.007519 |
| 4 1 1 1 | 16 6 2 2 | 32 62 | (-) 23722 | -0.007147 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.014919 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.018014 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.026171 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.016943 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.009773 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.014522 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.019622 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.011476 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.016894 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.009911 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.008972 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.023940 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.012966 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.013222 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.008129 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.013386 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.015983 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.020789 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.023052 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.009787 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.015108 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.008165 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.008909 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.010861 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.011593 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007338 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.007846 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.008554 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.022442 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.012714 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.016373 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.017356 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.011534 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.009758 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.013778 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.014892 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.008145 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.008784 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007075 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.007805 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | 0.007762 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.010041 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.010957 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.008574 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.009336 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.014519 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.015679 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.007557 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.007687 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.008099 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.011156 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.011982 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.013714 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.014488 |
| 2 1 3 1 | 30 6 1 2 | 93 62 | (-) 23783 | 0.007295 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.019723 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.021164 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.010360 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.011192 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.010881 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.011599 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | (+) 23856 | -0.007333 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | (-) 23856 | 0.007430 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.008171 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.008916 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.010874 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.011607 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.009795 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.014537 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.019638 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.011484 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.016917 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.009924 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.008983 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | 0.007771 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.010052 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.010969 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.008582 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.009345 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.014533 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.015695 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.007565 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.007696 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.008108 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.011170 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.011997 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.013732 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.014507 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.018042 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.026201 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.016961 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.023965 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.012982 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.013239 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.008140 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.007348 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.007857 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.009488 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.010014 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | -0.007529 |
| 3 2 2 2 | 3 8 1 1 | 35 120 | (-) 29177 | 0.007305 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.022471 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.013405 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.016385 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.020814 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.011543 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.009797 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.008156 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | 0.010373 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007084 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.010895 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.008572 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.012729 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.017369 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.009765 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.014912 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.008796 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.007814 |
| 2 2 3 2 | 5 7 1 1 | 68 119 | (-) 29116 | -0.007156 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.016005 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.023079 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.015124 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.021185 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.011206 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.011613 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | (-) 29219 | 0.007439 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.014938 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.013796 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.019743 |
| 2 3 3 3 | 7 1 1 1 | 70 144 | (+) 31468 | 0.007342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.196883
Printed all double excitations greater than 0.007034
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 : -107.2987135473742342
Iter. 1: Coupled cluster CCSD energy : -107.2852106994900367
Iter. 2: Coupled cluster CCSD energy : -107.2885733924741913
Iter. 3: Coupled cluster CCSD energy : -107.2903201071750203
Iter. 4: Coupled cluster CCSD energy : -107.2901604984602812
Iter. 5: Coupled cluster CCSD energy : -107.2901097751243782
Iter. 6: Coupled cluster CCSD energy : -107.2900990496396361
Iter. 7: Coupled cluster CCSD energy : -107.2900912546664358
Iter. 8: Coupled cluster CCSD energy : -107.2900872641568242
Iter. 9: Coupled cluster CCSD energy : -107.2900876080796166
Iter. 10: Coupled cluster CCSD energy : -107.2900876166796706
CCSD energy converged to within 0.10D-07 is -107.290087616680
Final 2-norm of the CC vector function: 8.62304307D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9891083971
Total RSTAR energy: -107.2987135474
Total CCSD energy: -107.2900876167
+--------------------------------------------+
! 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 0.2711187599 7.3775167433
2 0.3178750545 8.6498202380
3 0.3335185255 9.0755007383
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.018968856737828
@@ 1 2 -106.972212562206522
@@ 1 3 -106.956569091189479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3813 %
Double Excitation Contribution : 4.6187 %
||T1||/||T2|| : 4.5443
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 | | 0.807791 |
| 1 1 | 2 2 | 58 | | 0.303423 |
| 1 1 | 3 2 | 59 | | -0.364438 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 18 1 2 2 | 74 57 | 2758 | 0.045024 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.046853 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.046853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.195327
Printed all double excitations greater than 0.042982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2516 %
Double Excitation Contribution : 4.7484 %
||T1||/||T2|| : 4.4788
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 | | -0.540838 |
| 2 2 | 2 1 | 114 | | 0.365271 |
| 3 3 | 1 1 | 144 | | 0.540838 |
| 3 3 | 2 1 | 145 | | -0.365271 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 1 | 113 7 | 6335 | 0.009669 |
| 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | -0.009167 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | -0.012415 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | 0.010544 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | -0.011820 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | 0.009154 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.012717 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | -0.011240 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | 6395 | 0.021090 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | 6508 | -0.013591 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | 0.009978 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | 6398 | 0.010677 |
| 2 1 2 1 | 1 15 1 2 | 113 71 | 6399 | -0.009093 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | -0.016968 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | 0.011914 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | -0.021892 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | 0.014656 |
| 2 1 2 1 | 1 29 1 2 | 113 85 | 6413 | 0.011292 |
| 3 1 3 1 | 1 7 1 1 | 144 7 | 10303 | -0.009669 |
| 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | 0.009167 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | 0.012415 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | -0.010544 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | 0.011820 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | -0.009154 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | 0.012717 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | 0.011240 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | 10363 | -0.021090 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | 10507 | 0.013591 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | -0.009978 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | 10366 | -0.010677 |
| 3 1 3 1 | 1 15 1 2 | 144 71 | 10367 | 0.009093 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | 0.016968 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | -0.011914 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | 0.021892 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | -0.014656 |
| 3 1 3 1 | 1 29 1 2 | 144 85 | 10381 | -0.011292 |
| 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | 0.015528 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.033740 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.039614 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | -0.027640 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.040616 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.022589 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | 0.024303 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | -0.012293 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | 0.015864 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | 0.013455 |
| 2 2 2 2 | 18 1 1 1 | 130 113 | 8498 | -0.009889 |
| 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | 0.016262 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.030307 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | 0.023455 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | 0.028456 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | 7374 | -0.013657 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | -0.016927 |
| 2 2 2 2 | 15 2 1 1 | 127 114 | 8115 | -0.011112 |
| 2 2 2 2 | 3 3 1 1 | 115 115 | 6670 | 0.011137 |
| 2 2 2 2 | 4 3 1 1 | 116 115 | 6785 | 0.014870 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | 7136 | 0.015090 |
| 2 2 2 2 | 7 4 1 1 | 119 116 | 7137 | 0.011004 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | -0.010097 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.023886 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | -0.015994 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.029751 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.017292 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | 0.017959 |
| 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | -0.009070 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | 0.012122 |
| 3 2 3 2 | 17 1 1 1 | 160 113 | 12833 | 0.010179 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | 0.010097 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | 0.012673 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | 0.009057 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | 0.019278 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | 11590 | -0.010085 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | -0.012089 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.023886 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.012673 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | 0.015994 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | -0.009057 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.029751 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | -0.019278 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | -0.017292 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | 10561 | 0.010085 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.017959 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | 0.012089 |
| 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | 0.009070 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | -0.012122 |
| 3 2 3 2 | 1 17 1 1 | 144 129 | 10425 | -0.010179 |
| 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.015528 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.033740 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.039614 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | 0.027640 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.040616 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | -0.022589 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.024303 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | 0.012293 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | -0.015864 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | -0.013455 |
| 3 3 3 3 | 18 1 1 1 | 161 144 | 13024 | 0.009889 |
| 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | -0.016262 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.030307 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | -0.023455 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | -0.028456 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | 11621 | 0.013657 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.016927 |
| 3 3 3 3 | 15 2 1 1 | 158 145 | 12548 | 0.011112 |
| 3 3 3 3 | 3 3 1 1 | 146 146 | 10731 | -0.011137 |
| 3 3 3 3 | 4 3 1 1 | 147 146 | 10877 | -0.014870 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | 11321 | -0.015090 |
| 3 3 3 3 | 7 4 1 1 | 150 147 | 11322 | -0.011004 |
| 1 2 2 1 | 28 1 1 1 | 90 1 | 19231 | 0.010571 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | -0.010633 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.010633 |
| 1 3 3 1 | 28 1 1 1 | 106 1 | 29836 | 0.010571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.195194
Printed all double excitations greater than 0.008716
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1150 %
Double Excitation Contribution : 4.8850 %
||T1||/||T2|| : 4.4126
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 | | 0.599566 |
| 2 2 | 2 1 | 114 | | -0.307587 |
| 3 3 | 1 1 | 144 | | 0.599566 |
| 3 3 | 2 1 | 145 | | -0.307587 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 1 | 113 7 | 6335 | -0.010502 |
| 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | 0.010074 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | 0.013560 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | -0.011544 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | 0.013007 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | -0.009312 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | 0.012958 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | 0.011869 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | 6395 | -0.022589 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | 6508 | 0.010164 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | -0.010814 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | 6398 | -0.011318 |
| 2 1 2 1 | 1 15 1 2 | 113 71 | 6399 | 0.010181 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | 0.018329 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | -0.009329 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | 0.023912 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | -0.011718 |
| 2 1 2 1 | 1 29 1 2 | 113 85 | 6413 | -0.012441 |
| 3 1 3 1 | 1 7 1 1 | 144 7 | 10303 | -0.010502 |
| 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | 0.010074 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | 0.013560 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | -0.011544 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | 0.013007 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | -0.009312 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | 0.012958 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | 0.011869 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | 10363 | -0.022589 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | 10507 | 0.010164 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | -0.010814 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | 10366 | -0.011318 |
| 3 1 3 1 | 1 15 1 2 | 144 71 | 10367 | 0.010181 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | 0.018329 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | -0.009329 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | 0.023912 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | -0.011718 |
| 3 1 3 1 | 1 29 1 2 | 144 85 | 10381 | -0.012441 |
| 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.017087 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.034196 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.040764 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.028125 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | 0.043267 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | -0.024895 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | -0.026346 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.013425 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | -0.017317 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | -0.015034 |
| 2 2 2 2 | 18 1 1 1 | 130 113 | 8498 | 0.011031 |
| 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.013514 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | -0.022754 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | -0.017685 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | -0.021827 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | 7374 | 0.011049 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | 0.013454 |
| 2 2 2 2 | 15 2 1 1 | 127 114 | 8115 | 0.009005 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | 10409 | -0.027701 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | 0.027378 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | 0.032216 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.021934 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | 0.033312 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | -0.019174 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | -0.019754 |
| 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | 0.009916 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | -0.013158 |
| 3 2 3 2 | 17 1 1 1 | 160 113 | 12833 | -0.011339 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | 0.027378 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | 10554 | -0.021477 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | -0.017355 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | -0.013778 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | -0.016329 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | 0.009880 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.032216 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.017355 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | 0.021934 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | -0.013778 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.033312 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | -0.016329 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | -0.019174 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.019754 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | 0.009880 |
| 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | 0.009916 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | -0.013158 |
| 3 2 3 2 | 1 17 1 1 | 144 129 | 10425 | -0.011339 |
| 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.017087 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.034196 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.040764 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | 0.028125 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.043267 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | -0.024895 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.026346 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | 0.013425 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | -0.017317 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | -0.015034 |
| 3 3 3 3 | 18 1 1 1 | 161 144 | 13024 | 0.011031 |
| 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | -0.013514 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.022754 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | -0.017685 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | -0.021827 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | 11621 | 0.011049 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.013454 |
| 3 3 3 3 | 15 2 1 1 | 158 145 | 12548 | 0.009005 |
| 1 2 2 1 | 28 1 1 1 | 90 1 | 19231 | -0.011674 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | 0.011674 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.011674 |
| 1 3 3 1 | 28 1 1 1 | 106 1 | 29836 | 0.011674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.195054
Printed all double excitations greater than 0.008841
--------------------------
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 0.2688450874 7.3156469663
2 0.3088701335 8.4047838732
3 0.3146197774 8.5612396433
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.021242529277899
@@ 1 2 -106.981217483197312
@@ 1 3 -106.975467839265576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3673 %
Double Excitation Contribution (+/-): 0.4832 % / 1.1495 %
||T1||/||T2|| : 7.7620
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 | | 0.807285 |
| 1 1 | 2 2 | 58 | | 0.312585 |
| 1 1 | 3 2 | 59 | | -0.369010 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 1 2 1 | 69 1 | (+) 2347 | -0.005708 |
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.006300 |
| 1 1 1 1 | 24 1 2 1 | 80 1 | (+) 3161 | -0.005389 |
| 1 1 1 1 | 30 1 2 1 | 86 1 | (-) 3656 | -0.006251 |
| 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | 0.007265 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.006930 |
| 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | -0.010086 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.007453 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.010233 |
| 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | 0.007232 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.005841 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.007706 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.011826 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.010384 |
| 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | -0.005622 |
| 1 1 1 1 | 11 1 2 2 | 67 57 | (-) 2268 | -0.019480 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.009970 |
| 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | -0.010973 |
| 1 1 1 1 | 15 1 2 2 | 71 57 | (-) 2542 | 0.007041 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.016805 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.022437 |
| 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.007345 |
| 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | -0.011786 |
| 1 1 1 1 | 33 1 2 2 | 89 57 | (-) 3973 | -0.006667 |
| 1 1 1 1 | 11 2 2 2 | 67 58 | (-) 2269 | -0.007571 |
| 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | 0.006337 |
| 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | 0.008627 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.005339 |
| 1 1 1 1 | 11 3 2 2 | 67 59 | (-) 2270 | 0.008553 |
| 1 1 1 1 | 14 3 2 2 | 70 59 | (-) 2474 | 0.005620 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.007954 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.010316 |
| 1 1 1 1 | 29 3 2 2 | 85 59 | (-) 3629 | 0.005632 |
| 1 1 1 1 | 18 6 2 2 | 74 62 | (-) 2763 | 0.005397 |
| 2 1 2 1 | 17 1 1 1 | 129 1 | (-) 8257 | -0.005828 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.007859 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.009291 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.011831 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.014086 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.017186 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.020296 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.012445 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.014754 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.019292 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.023473 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | -0.009969 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | -0.011948 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.011536 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.013794 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | 0.005818 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.006798 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.008188 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.010618 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | -0.005897 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | -0.006392 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | (+) 8442 | 0.005731 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | 0.007705 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | 0.005366 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.006168 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.007880 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | 0.005517 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.007190 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.009133 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | (-) 7439 | -0.005326 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.005572 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.006624 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.007606 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.009014 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.006185 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.007312 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.008783 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.010707 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.005406 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.006438 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | 0.005578 |
| 3 1 3 1 | 17 1 1 1 | 160 1 | (-) 12721 | -0.005828 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.007859 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.009291 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.011831 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.014086 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.017186 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.020296 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.012445 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.014754 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.019292 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.023473 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | -0.009969 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | -0.011948 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.011536 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.013794 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | 0.005818 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.006798 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.008188 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.010618 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | -0.005897 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | -0.006392 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | (+) 12937 | 0.005731 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | 0.007705 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | 0.005366 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.006168 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.007880 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | 0.005517 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.007190 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.009133 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | (-) 11686 | -0.005326 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.005572 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.006624 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.007606 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.009014 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.006185 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.007312 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.008783 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.010707 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.005406 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.006438 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | 0.005578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.198361
Printed all double excitations greater than 0.005111
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6045 %
Double Excitation Contribution (+/-): 0.4957 % / 0.8998 %
||T1||/||T2|| : 8.4059
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 | | 0.514023 |
| 2 2 | 2 1 | 114 | | -0.381831 |
| 2 2 | 3 1 | 115 | | -0.213788 |
| 3 3 | 1 1 | 144 | | 0.514023 |
| 3 3 | 2 1 | 145 | | -0.381831 |
| 3 3 | 3 1 | 146 | | -0.213788 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | -0.005796 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | 0.004917 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | -0.005570 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.005326 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.005798 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.004859 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.005304 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.008704 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.009935 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.006160 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.007020 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | 0.005066 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.006915 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.008030 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.005443 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.006176 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.008915 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.010374 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.006648 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.007636 |
| 2 1 2 1 | 1 29 1 2 | 113 85 | (-) 6413 | 0.005378 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.005796 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | 0.004917 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | -0.005570 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.005326 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.005798 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.004859 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.005304 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.008704 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.009935 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.006160 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.007020 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.005066 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.006915 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.008030 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.005443 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.006176 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.008915 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.010374 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.006648 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.007636 |
| 3 1 3 1 | 1 29 1 2 | 144 85 | (-) 10381 | 0.005378 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.005486 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.013481 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.009255 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.017787 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.010547 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.011146 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.005739 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.007476 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.006365 |
| 2 2 2 2 | 18 1 1 1 | 130 113 | (-) 8498 | 0.004777 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.007633 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.005553 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.012497 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.006972 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.008156 |
| 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | 0.005751 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.005634 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.010479 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.011557 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.013313 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.010781 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.009114 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.007280 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.012766 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.013814 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.006949 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.008108 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.007204 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.008424 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (+) 12516 | -0.004773 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.005717 |
| 3 2 3 2 | 17 1 1 1 | 160 113 | (-) 12833 | -0.004804 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.011557 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.011829 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.011004 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.006065 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.008630 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.009833 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.009655 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | 0.005183 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | 0.005550 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.006159 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.013313 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.010781 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.011004 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.006065 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.008889 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | -0.005681 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | -0.005971 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.009114 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.007280 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.008630 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | -0.005681 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.005686 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.012766 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.013814 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.009833 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.009655 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | -0.005971 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | -0.006949 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.008108 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | -0.005183 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.007204 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.008424 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | 0.005550 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.006159 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (+) 10423 | -0.004773 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | 0.005717 |
| 3 2 3 2 | 1 17 1 1 | 144 129 | (-) 10425 | 0.004804 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.005486 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.013481 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.009255 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.017787 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.010547 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.011146 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.005739 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.007476 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.006365 |
| 3 3 3 3 | 18 1 1 1 | 161 144 | (-) 13024 | 0.004777 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.007633 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.005553 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.012497 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.006972 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.008156 |
| 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | 0.005751 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.005634 |
| 1 2 2 1 | 28 1 1 1 | 90 1 | (-) 19231 | -0.005046 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | (-) 23227 | 0.005046 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | (-) 26756 | 0.005046 |
| 1 3 3 1 | 28 1 1 1 | 106 1 | (-) 29836 | 0.005046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.198600
Printed all double excitations greater than 0.004725
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5141 %
Double Excitation Contribution (+/-): 0.3409 % / 1.1450 %
||T1||/||T2|| : 8.1424
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 | | 0.536089 |
| 2 2 | 2 1 | 114 | | -0.377079 |
| 3 3 | 1 1 | 144 | | -0.536089 |
| 3 3 | 2 1 | 145 | | 0.377079 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | -0.006154 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | 0.005227 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | -0.005862 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.005382 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.006318 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.005607 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.008857 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.010492 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.005791 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.007092 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.004956 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | 0.005329 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.007078 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.008445 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.005188 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.006205 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.009157 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.010885 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.006366 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.007629 |
| 2 1 2 1 | 1 29 1 2 | 113 85 | (-) 6413 | 0.005616 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.006154 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | -0.005227 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | 0.005862 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.005382 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.006318 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.005607 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.008857 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.010492 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | -0.005791 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | 0.007092 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | -0.004956 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.005329 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.007078 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.008445 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.005188 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.006205 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.009157 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.010885 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.006366 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.007629 |
| 3 1 3 1 | 1 29 1 2 | 144 85 | (-) 10381 | -0.005616 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.006017 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.014494 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.009888 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.018790 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.011076 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.011703 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.006015 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.007826 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.006664 |
| 2 2 2 2 | 18 1 1 1 | 130 113 | (-) 8498 | 0.004977 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.007944 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.005699 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.012630 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.006950 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.008159 |
| 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | 0.005728 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.005302 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | -0.012529 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.013665 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.010072 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.015855 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.006685 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.010957 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.012404 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.015736 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.007098 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.008671 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.007306 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.009140 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (+) 12516 | -0.005008 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.006032 |
| 3 2 3 2 | 17 1 1 1 | 160 113 | (-) 12833 | -0.005039 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.013665 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | -0.013519 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.005461 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.012482 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.009783 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.008359 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.011449 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | 0.005339 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | 0.005161 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.006635 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.010072 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.015855 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.005461 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.012482 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | -0.009504 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | -0.006210 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | -0.006377 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | -0.006685 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | 0.010957 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.009783 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | -0.006210 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (-) 10847 | -0.006178 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.012404 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.015736 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.008359 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.011449 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | -0.006377 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.007098 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.008671 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.005339 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.007306 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.009140 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | -0.005161 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.006635 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (+) 10423 | 0.005008 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.006032 |
| 3 2 3 2 | 1 17 1 1 | 144 129 | (-) 10425 | -0.005039 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.006017 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.014494 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | -0.009888 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.018790 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.011076 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.011703 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | -0.006015 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007826 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | 0.006664 |
| 3 3 3 3 | 18 1 1 1 | 161 144 | (-) 13024 | -0.004977 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.007944 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.005699 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.012630 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.006950 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.008159 |
| 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | -0.005728 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | 0.005302 |
| 1 2 2 1 | 28 1 1 1 | 90 1 | (-) 19231 | -0.005269 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | (-) 23227 | 0.005209 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | (-) 26756 | -0.005209 |
| 1 3 3 1 | 28 1 1 1 | 106 1 | (-) 29836 | -0.005269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9323
Printed all single excitations greater than 0.198509
Printed all double excitations greater than 0.004876
*******************************************************************************
--------------------------
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 0.2569988530 6.9932945310
2 0.3334314871 9.0731323041
3 0.3362008991 9.1484918365
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.033088763663031
@@ 2 2 -106.956656129544470
@@ 2 3 -106.953886717602316
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1602 %
Double Excitation Contribution : 4.8398 %
||T1||/||T2|| : 4.4342
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 | | 0.810227 |
| 1 2 | 2 1 | 64 | | 0.302594 |
| 1 2 | 3 1 | 65 | | -0.357805 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.051708 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.059180 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.046017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.195100
Printed all double excitations greater than 0.043999
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4071 %
Double Excitation Contribution : 4.5929 %
||T1||/||T2|| : 4.5577
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 | | 0.752410 |
| 2 1 | 2 2 | 33 | | -0.517767 |
| 2 1 | 3 2 | 34 | | -0.239276 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | 0.044198 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | 0.043288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.195353
Printed all double excitations greater than 0.042862
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2989 %
Double Excitation Contribution : 4.7011 %
||T1||/||T2|| : 4.5024
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 | | -0.216115 |
| 1 2 | 2 1 | 64 | | 0.747383 |
| 1 2 | 3 1 | 65 | | 0.340314 |
| 1 2 | 4 1 | 66 | | -0.327077 |
| 1 2 | 7 1 | 69 | | 0.284789 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | 0.049190 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | 0.054457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.195242
Printed all double excitations greater than 0.043364
*******************************************************************************
--------------------------
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 0.2543795927 6.9220208332
2 0.3311288283 9.0104737711
3 0.3326889010 9.0529255083
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.035708023940501
@@ 2 2 -106.958958788335863
@@ 2 3 -106.957398715648509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4088 %
Double Excitation Contribution (+/-): 0.4005 % / 1.1908 %
||T1||/||T2|| : 7.8641
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 | | 0.809145 |
| 1 2 | 2 1 | 64 | | 0.323601 |
| 1 2 | 3 1 | 65 | | -0.358046 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.029132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.198402
Printed all double excitations greater than 0.025229
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4414 %
Double Excitation Contribution (+/-): 0.4322 % / 1.1264 %
||T1||/||T2|| : 7.9474
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 | | 0.755050 |
| 2 1 | 2 2 | 33 | | -0.537747 |
| 2 1 | 3 2 | 34 | | -0.256724 |
| 2 1 | 4 2 | 35 | | -0.207335 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 2 1 1 | 26 2 | (-) 160 | 0.005342 |
| 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.006945 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.006390 |
| 2 1 1 1 | 16 41 2 1 | 47 41 | (+) 5407 | 0.005448 |
| 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | -0.009568 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.005798 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.006706 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (+) 5418 | 0.005047 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.009545 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.007845 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.005863 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.012341 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.014362 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.019106 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.009389 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.012897 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | 0.017860 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.021945 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | -0.009969 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.011767 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.010580 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.012638 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | 0.005320 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.006164 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | -0.007550 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.009643 |
| 2 1 1 1 | 29 42 1 1 | 29 42 | (+) 5523 | -0.005747 |
| 2 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.006099 |
| 2 1 1 1 | 30 42 1 1 | 30 42 | (+) 5524 | 0.005248 |
| 2 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.006978 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.007574 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.008697 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.011131 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.012818 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.016511 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.019176 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.011149 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.012964 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.018069 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.021772 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.010024 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.011763 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.010550 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.012575 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.005264 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.006139 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.007366 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.009557 |
| 2 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | -0.005713 |
| 2 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.006101 |
| 2 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | 0.005144 |
| 2 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.006966 |
| 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.005497 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.007303 |
| 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.006984 |
| 2 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.012785 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.006325 |
| 2 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.007495 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.011164 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.014739 |
| 2 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.005033 |
| 2 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.007774 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.008760 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.008059 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.013056 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | -0.005640 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.010007 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | -0.012304 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.015600 |
| 2 1 1 1 | 30 43 2 1 | 61 43 | (+) 5689 | 0.005927 |
| 2 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.007210 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.007608 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.009157 |
| 2 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | -0.006131 |
| 2 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.006693 |
| 2 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | 0.005762 |
| 2 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | 0.005657 |
| 1 1 2 1 | 24 1 1 1 | 86 1 | (-) 86 | 0.005720 |
| 1 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | 0.006729 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.005738 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.007985 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.011199 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.009386 |
| 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | 0.005121 |
| 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | 0.018642 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.009480 |
| 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | 0.009437 |
| 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | -0.007290 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.015324 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.020817 |
| 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | 0.006187 |
| 1 1 2 1 | 25 42 1 1 | 87 42 | (-) 5581 | 0.006586 |
| 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | 0.006681 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (+) 5695 | 0.005770 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.007138 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | 0.005313 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.006197 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.008158 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.009471 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.011266 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.013279 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.008660 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.010008 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | -0.012721 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | 0.015400 |
| 1 1 2 1 | 30 43 1 1 | 92 43 | (+) 5720 | 0.006015 |
| 1 1 2 1 | 30 43 1 1 | 92 43 | (-) 5720 | -0.007297 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.007600 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.009038 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (+) 5726 | 0.005498 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | -0.007009 |
| 1 1 2 1 | 33 44 1 1 | 95 44 | (-) 5857 | 0.005757 |
| 1 1 2 1 | 37 44 1 1 | 99 44 | (+) 5861 | -0.005067 |
| 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | 0.007210 |
| 1 1 2 1 | 32 45 1 1 | 94 45 | (-) 5990 | 0.005523 |
| 4 1 3 1 | 11 1 1 1 | 129 1 | (-) 129 | 0.005340 |
| 4 1 3 1 | 1 41 1 1 | 119 41 | (-) 5479 | 0.010633 |
| 4 1 3 1 | 5 41 1 1 | 123 41 | (-) 5483 | 0.006159 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | (+) 5888 | -0.005091 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | 0.006276 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | -0.005689 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | 0.007070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198435
Printed all double excitations greater than 0.004994
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4472 %
Double Excitation Contribution (+/-): 0.3901 % / 1.1627 %
||T1||/||T2|| : 7.9624
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 | | -0.266159 |
| 1 2 | 2 1 | 64 | | 0.734042 |
| 1 2 | 3 1 | 65 | | 0.337470 |
| 1 2 | 4 1 | 66 | | -0.351962 |
| 1 2 | 7 1 | 69 | | 0.316617 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | -0.025962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198441
Printed all double excitations greater than 0.024922
*******************************************************************************
--------------------------
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 0.2569988530 6.9932945310
2 0.3334314871 9.0731323041
3 0.3362008991 9.1484918365
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.033088763663002
@@ 3 2 -106.956656129544470
@@ 3 3 -106.953886717602288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1602 %
Double Excitation Contribution : 4.8398 %
||T1||/||T2|| : 4.4342
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 | | 0.810227 |
| 1 3 | 2 1 | 80 | | 0.302594 |
| 1 3 | 3 1 | 81 | | -0.357805 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.046017 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.051708 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.059180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.195100
Printed all double excitations greater than 0.043999
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4071 %
Double Excitation Contribution : 4.5929 %
||T1||/||T2|| : 4.5577
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 | | 0.752410 |
| 3 1 | 2 2 | 33 | | -0.517767 |
| 3 1 | 3 2 | 34 | | -0.239276 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | 0.043288 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | 0.044198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.195353
Printed all double excitations greater than 0.042862
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2989 %
Double Excitation Contribution : 4.7011 %
||T1||/||T2|| : 4.5024
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 | | -0.216115 |
| 1 3 | 2 1 | 80 | | 0.747383 |
| 1 3 | 3 1 | 81 | | 0.340314 |
| 1 3 | 4 1 | 82 | | -0.327077 |
| 1 3 | 7 1 | 85 | | 0.284789 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | 0.049190 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | 0.054457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.195242
Printed all double excitations greater than 0.043364
*******************************************************************************
--------------------------
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 0.2543795927 6.9220208332
2 0.3311288283 9.0104737711
3 0.3326889010 9.0529255083
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.035708023940472
@@ 3 2 -106.958958788335863
@@ 3 3 -106.957398715648480
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4088 %
Double Excitation Contribution (+/-): 0.4005 % / 1.1908 %
||T1||/||T2|| : 7.8641
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 | | 0.809145 |
| 1 3 | 2 1 | 80 | | 0.323601 |
| 1 3 | 3 1 | 81 | | -0.358046 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.029132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.198402
Printed all double excitations greater than 0.025229
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4414 %
Double Excitation Contribution (+/-): 0.4322 % / 1.1264 %
||T1||/||T2|| : 7.9474
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 | | 0.755050 |
| 3 1 | 2 2 | 33 | | -0.537747 |
| 3 1 | 3 2 | 34 | | -0.256724 |
| 3 1 | 4 2 | 35 | | -0.207335 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 2 1 1 | 26 2 | (-) 160 | 0.005340 |
| 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.006945 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.006390 |
| 3 1 1 1 | 16 41 2 1 | 47 41 | (+) 5407 | 0.005448 |
| 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | -0.009568 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.005798 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.006706 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (+) 5418 | 0.005047 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.009545 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.008697 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.012818 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.019176 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.012964 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.021772 |
| 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.011763 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.012575 |
| 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.006139 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.009557 |
| 3 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.006101 |
| 3 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.006966 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.007845 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.005863 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.012341 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.014362 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.019106 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.009389 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.012897 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.017860 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.021945 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.009969 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.011767 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.010580 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.012638 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.005320 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.006164 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.007550 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.009643 |
| 3 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | -0.005747 |
| 3 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.006099 |
| 3 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | 0.005248 |
| 3 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.006978 |
| 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.005497 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.007303 |
| 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.006984 |
| 3 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.012785 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.006325 |
| 3 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.007495 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.011164 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.014739 |
| 3 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.005033 |
| 3 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.007774 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.006197 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.009471 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.013279 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.010008 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.015400 |
| 3 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.007297 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.009038 |
| 3 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | -0.006131 |
| 3 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.006693 |
| 3 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | 0.005657 |
| 3 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | 0.005762 |
| 4 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | 0.006729 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.007009 |
| 1 1 3 1 | 8 1 1 1 | 86 1 | (-) 86 | 0.005720 |
| 1 1 3 1 | 51 1 1 1 | 129 1 | (-) 129 | 0.005342 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.005738 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.007985 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.011199 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.009386 |
| 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | 0.005121 |
| 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | 0.018642 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.009480 |
| 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | 0.009437 |
| 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | -0.007290 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.015324 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.020817 |
| 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | 0.006187 |
| 1 1 3 1 | 41 41 1 1 | 119 41 | (-) 5479 | 0.010633 |
| 1 1 3 1 | 45 41 1 1 | 123 41 | (-) 5483 | 0.006159 |
| 1 1 3 1 | 9 42 1 1 | 87 42 | (-) 5581 | 0.006586 |
| 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | 0.006681 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.008760 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.008059 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.013056 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | -0.005640 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.010007 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | -0.012304 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | 0.015600 |
| 1 1 3 1 | 14 43 1 1 | 92 43 | (+) 5720 | 0.005927 |
| 1 1 3 1 | 14 43 1 1 | 92 43 | (-) 5720 | -0.007210 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.007608 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.009157 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (+) 5726 | 0.005770 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | -0.007138 |
| 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | 0.006276 |
| 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | 0.007070 |
| 1 1 3 1 | 48 44 1 1 | 126 44 | (-) 5888 | 0.005757 |
| 1 1 3 1 | 52 44 1 1 | 130 44 | (+) 5892 | -0.005067 |
| 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | 0.007210 |
| 1 1 3 1 | 16 45 1 1 | 94 45 | (-) 5990 | 0.005523 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | -0.018069 |
| 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | 0.010024 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.010550 |
| 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | -0.005264 |
| 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | 0.007366 |
| 4 2 1 1 | 12 16 1 2 | 12 47 | (+) 27652 | 0.005713 |
| 4 2 1 1 | 13 16 1 2 | 13 47 | (+) 27653 | -0.005144 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | -0.005313 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.008158 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.011266 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.008660 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | 0.012721 |
| 3 2 2 1 | 12 17 1 2 | 44 48 | (+) 27778 | -0.006015 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.007600 |
| 3 2 2 1 | 18 17 1 2 | 50 48 | (+) 27784 | -0.005498 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.007574 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.011131 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.016511 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.011149 |
| 2 2 3 1 | 15 18 1 2 | 78 49 | (+) 27906 | 0.005091 |
| 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | 0.005689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198435
Printed all double excitations greater than 0.004994
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4472 %
Double Excitation Contribution (+/-): 0.3901 % / 1.1627 %
||T1||/||T2|| : 7.9624
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 | | -0.266159 |
| 1 3 | 2 1 | 80 | | 0.734042 |
| 1 3 | 3 1 | 81 | | 0.337470 |
| 1 3 | 4 1 | 82 | | -0.351962 |
| 1 3 | 7 1 | 85 | | 0.316617 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | -0.025962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198441
Printed all double excitations greater than 0.024922
*******************************************************************************
--------------------------
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 0.3178762087 8.6498516460
2 0.3191746604 8.6851843152
3 0.3912365550 10.6460882144
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.972211407985654
@@ 4 2 -106.970912956244135
@@ 4 3 -106.898851061703468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1136 %
Double Excitation Contribution : 4.8864 %
||T1||/||T2|| : 4.4119
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 | | 0.540451 |
| 2 3 | 2 1 | 65 | | -0.365001 |
| 3 2 | 1 1 | 33 | | 0.540450 |
| 3 2 | 2 1 | 34 | | -0.365000 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 12 1 1 1 | 90 1 | 90 | -0.010625 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.010563 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.010563 |
| 3 1 1 2 | 1 44 1 1 | 1 106 | 14071 | 0.010625 |
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.009662 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.009160 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.021876 |
| 4 1 1 1 | 13 5 1 2 | 13 61 | 23609 | -0.011283 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.012374 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.017272 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.023486 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.017492 |
| 4 1 1 1 | 14 9 1 2 | 14 65 | 23986 | -0.009112 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.011856 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.012326 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | -0.009089 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.012406 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.010537 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.011811 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.016629 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.023765 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.034823 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.024035 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.039158 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.022461 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.023880 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.012170 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.015683 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013430 |
| 3 1 2 1 | 26 5 1 2 | 58 61 | 23654 | 0.009896 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.026416 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.013666 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.016266 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.010914 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.011250 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.015229 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.019464 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.014998 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.010403 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.010342 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.009147 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.012707 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.011232 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.021075 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.009971 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.010669 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.009087 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.016956 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.014408 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.020038 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.028632 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.019568 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.031159 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.017392 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.018350 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.009176 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012281 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.010186 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.013581 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.011906 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.014645 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.021284 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.010060 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.012729 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.009147 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.012707 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.011232 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.021075 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.016629 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.023765 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.034823 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.024035 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.039158 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.022461 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.023880 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.012170 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.015683 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013430 |
| 4 2 1 2 | 15 7 2 1 | 31 119 | 29079 | 0.009896 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.013581 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.011906 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.014645 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.017272 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.023486 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.017492 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.026416 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.013666 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.016266 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.010914 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.009971 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.010669 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.009087 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.016956 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.021876 |
| 3 2 2 2 | 17 6 1 1 | 49 118 | 29003 | -0.011283 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.011251 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.010403 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.010342 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.009662 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.009160 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.012406 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.010537 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.011811 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.014408 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.020038 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.028632 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.019568 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.031159 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.017392 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.018350 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.009176 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.012281 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.010186 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.015229 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.019464 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.014998 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.021284 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.010060 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.012729 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.012374 |
| 2 2 3 2 | 18 10 1 1 | 81 122 | 29411 | -0.009112 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.011856 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.012326 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | -0.009089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.195052
Printed all double excitations greater than 0.008842
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3444 %
Double Excitation Contribution : 4.6556 %
||T1||/||T2|| : 4.5254
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 | | -0.542947 |
| 2 3 | 2 1 | 65 | | 0.363711 |
| 3 2 | 1 1 | 33 | | 0.542947 |
| 3 2 | 2 1 | 34 | | -0.363711 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 12 1 1 1 | 90 1 | 90 | -0.010692 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.010692 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.010692 |
| 3 1 1 2 | 1 44 1 1 | 1 106 | 14071 | -0.010692 |
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.009682 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.009169 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.021982 |
| 4 1 1 1 | 13 5 1 2 | 13 61 | 23609 | -0.011340 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.014728 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.022092 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.016557 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.009773 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.011487 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.012450 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.010570 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.011857 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.014261 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.022219 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.034134 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.023518 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.039006 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.022508 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.023843 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.012161 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.015666 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013447 |
| 3 1 2 1 | 26 5 1 2 | 58 61 | 23654 | 0.009890 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.025838 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.013526 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.016004 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.010749 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.010909 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.014728 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.019091 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.014642 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.009773 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.010079 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.009184 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.012785 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.011282 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.021182 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.010029 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.010718 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.009142 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.017039 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.014261 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.019877 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.028551 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.019514 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.031242 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.017514 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.018433 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.009230 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012362 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.010258 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.013548 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.011881 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.014609 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.021117 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.010099 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.012664 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | 0.008786 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.009184 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.012785 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.011283 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.021182 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.014261 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.022219 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.034134 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.023518 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.039006 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.022508 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.023843 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.012161 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015666 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013447 |
| 4 2 1 2 | 15 7 2 1 | 31 119 | 29079 | -0.009890 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.013548 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.011881 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.014609 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.014728 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.022092 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.016557 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.025838 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.013526 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.016004 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.010749 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.010029 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.010718 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.009142 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.017039 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.021982 |
| 3 2 2 2 | 17 6 1 1 | 49 118 | 29003 | 0.011340 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.010909 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.009773 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.010079 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.009682 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.009169 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.012450 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.010570 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.011857 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.014261 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.019877 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.028551 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.019514 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.031242 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.017514 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.018433 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.009230 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.012362 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | 0.010258 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.014728 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.019091 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.014642 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.021117 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.010099 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.012664 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | -0.008786 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.009773 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.011487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.195289
Printed all double excitations greater than 0.008631
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2651 %
Double Excitation Contribution : 4.7349 %
||T1||/||T2|| : 4.4855
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 | | 0.406872 |
| 2 3 | 2 1 | 65 | | 0.518221 |
| 3 2 | 1 1 | 33 | | 0.406918 |
| 3 2 | 2 1 | 34 | | 0.518281 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 12 2 1 1 | 90 2 | 224 | -0.010190 |
| 1 2 3 1 | 49 2 1 1 | 127 2 | 261 | 0.010145 |
| 3 1 1 2 | 2 9 1 1 | 2 71 | 9382 | 0.010144 |
| 3 1 1 2 | 2 44 1 1 | 2 106 | 14072 | 0.010188 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.016714 |
| 4 1 1 1 | 15 6 1 2 | 15 62 | 23705 | -0.009209 |
| 4 1 1 1 | 16 6 1 2 | 16 62 | 23706 | 0.008798 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | 0.011792 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | -0.010225 |
| 4 1 1 1 | 16 6 2 2 | 32 62 | 23722 | 0.011316 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.013221 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.023917 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.032728 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.023868 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | 0.011680 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | 0.010383 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.013887 |
| 4 1 1 1 | 8 11 1 2 | 8 67 | 24168 | -0.008837 |
| 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.010075 |
| 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | 0.009429 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.009629 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.009109 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.012421 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.015515 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.026218 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.016383 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.029435 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.018398 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.017889 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.009109 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.011562 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.010852 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.037468 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.021001 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.023056 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.011770 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.015182 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.012714 |
| 3 1 2 1 | 12 7 1 2 | 44 63 | 23828 | 0.009583 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.010383 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.020663 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.026584 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.019859 |
| 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | 0.009479 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | 0.011334 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.010818 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.016542 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.012444 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.010634 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.011915 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.021344 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.012349 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.023044 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.014747 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.013510 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.008828 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | -0.008732 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.011754 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.011046 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.020053 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.009340 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.010782 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.016621 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.021115 |
| 2 1 3 1 | 30 6 1 2 | 93 62 | 23783 | -0.011089 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.029779 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.015999 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.017836 |
| 2 1 3 1 | 7 7 1 2 | 70 63 | 23854 | 0.008936 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.011952 |
| 2 1 3 1 | 11 7 1 2 | 74 63 | 23858 | -0.009606 |
| 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.010641 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.010817 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.016540 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.012420 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.015513 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.026215 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.016381 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.029432 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.018396 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.017887 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.009108 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.011561 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.010851 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | -0.008731 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.011753 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.011044 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.020050 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.009339 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.010781 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.016619 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.021113 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.023914 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.032724 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.023865 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.037464 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.020999 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.023054 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.011769 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.015180 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.012712 |
| 4 2 1 2 | 1 9 2 1 | 17 121 | 29253 | 0.009582 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.012443 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.016712 |
| 3 2 2 2 | 19 7 1 1 | 51 119 | 29099 | -0.009208 |
| 3 2 2 2 | 20 7 1 1 | 52 119 | 29100 | 0.008797 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | 0.011791 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | -0.010224 |
| 3 2 2 2 | 3 8 1 1 | 35 120 | 29177 | -0.011088 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.010382 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.010074 |
| 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | 0.009428 |
| 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | 0.009478 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | 0.011332 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.009628 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.009108 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.010633 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.011914 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.021342 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.012347 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.023041 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.014745 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.013509 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.008827 |
| 2 2 3 2 | 5 7 1 1 | 68 119 | 29116 | 0.011315 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.020661 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.026581 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.019857 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.029775 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.015998 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.017834 |
| 2 2 3 2 | 12 8 1 1 | 75 120 | 29217 | 0.008935 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | -0.011951 |
| 2 2 3 2 | 16 8 1 1 | 79 120 | 29221 | -0.009605 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.013219 |
| 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.010640 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | 0.011678 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | 0.010382 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.013886 |
| 2 2 3 2 | 12 12 1 1 | 75 124 | 29593 | -0.008836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.195208
Printed all double excitations greater than 0.008704
*******************************************************************************
--------------------------
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 0.3146188145 8.5612134400
2 0.3187419743 8.6734103259
3 0.3902698406 10.6197825779
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.975468802219297
@@ 4 2 -106.971345642401019
@@ 4 3 -106.899817776087104
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5141 %
Double Excitation Contribution (+/-): 0.3409 % / 1.1450 %
||T1||/||T2|| : 8.1424
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 | | 0.536081 |
| 2 3 | 2 1 | 65 | | -0.377089 |
| 3 2 | 1 1 | 33 | | 0.536080 |
| 3 2 | 2 1 | 34 | | -0.377088 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 12 1 1 1 | 90 1 | (-) 90 | 0.005208 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | -0.005269 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | 0.005269 |
| 3 1 1 2 | 1 44 1 1 | 1 106 | (-) 14071 | 0.005208 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.009158 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.010885 |
| 4 1 1 1 | 13 5 1 2 | 13 61 | (-) 23609 | 0.005615 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.007442 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.011340 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.008433 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.005307 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.006459 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.006154 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.005227 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | -0.005863 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.006962 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.010862 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.016761 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.011566 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.019264 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.011135 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.011802 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.006029 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007780 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006658 |
| 3 1 2 1 | 26 5 1 2 | 58 61 | (-) 23654 | -0.004926 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.013398 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.007084 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008325 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.005640 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.006077 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.005461 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.009088 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.007050 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | (-) 24022 | 0.005219 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.005382 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.006318 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.005606 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.008857 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.010491 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.004956 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.005328 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007079 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.008445 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.005566 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.008817 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.010072 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.013589 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.006686 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.009280 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.012405 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.015259 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.007099 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.008611 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007306 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009040 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | -0.005008 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.006076 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | 0.005043 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.005791 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.007093 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.005188 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.006206 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.006366 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.007630 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.008358 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.010685 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.005208 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.005161 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006470 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.005382 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.006318 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.005607 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.008857 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.010491 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.006962 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.010862 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.016761 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.011566 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.019264 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.011135 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.011802 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.006029 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.007780 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006658 |
| 4 2 1 2 | 15 7 2 1 | 31 119 | (-) 29079 | -0.004926 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.005791 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.007093 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.005188 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.006206 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.006366 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.007630 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.007442 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.011340 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.008433 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.013398 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.007084 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.008325 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.005640 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.004956 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.005328 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.007079 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.008445 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.009158 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.010885 |
| 3 2 2 2 | 17 6 1 1 | 49 118 | (-) 29003 | 0.005615 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.010072 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.005461 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | (-) 29385 | 0.005219 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.006686 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.007099 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007306 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.005161 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.006154 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.005227 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | -0.005863 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.005566 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.008817 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.013589 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.009280 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.015259 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.008611 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.009040 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006076 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | 0.005043 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.006077 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.009088 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.007050 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.010685 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.005208 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.006470 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.005307 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.006459 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.012405 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.008358 |
| 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | 0.005008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9322
Printed all single excitations greater than 0.198509
Printed all double excitations greater than 0.004876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4385 %
Double Excitation Contribution (+/-): 0.3539 % / 1.2076 %
||T1||/||T2|| : 7.9399
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 | | -0.550395 |
| 2 3 | 2 1 | 65 | | 0.370041 |
| 3 2 | 1 1 | 33 | | 0.550398 |
| 3 2 | 2 1 | 34 | | -0.370041 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 12 1 1 1 | 90 1 | (-) 90 | 0.005373 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | -0.005373 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | -0.005373 |
| 3 1 1 2 | 1 44 1 1 | 1 106 | (-) 14071 | -0.005373 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.009375 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.011146 |
| 4 1 1 1 | 13 5 1 2 | 13 61 | (-) 23609 | 0.005748 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.006140 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.008562 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.011784 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.008730 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.005823 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.006242 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.006315 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.005365 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | -0.006010 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.008381 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.011996 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.017651 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.012183 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.019925 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.011461 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012171 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.006210 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008010 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006854 |
| 3 1 2 1 | 26 5 1 2 | 58 61 | (-) 23654 | -0.005066 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.013364 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.006970 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008248 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.005572 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.006186 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.005614 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.009049 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.007086 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.005505 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.006479 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.005734 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.009074 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.010747 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.005084 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.005441 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007239 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.008643 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.005811 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.009179 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.010665 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.014057 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.007076 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.009580 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.013052 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.015663 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.007371 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.008813 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007633 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009251 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | -0.005260 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.006197 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | 0.005158 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.005647 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.006918 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.005058 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.006059 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.006209 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.007442 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.008576 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.010496 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.005031 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.005250 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006330 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.005505 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.006479 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.005734 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.009074 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.010747 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.008381 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.011996 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.017651 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.012183 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.019925 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.011461 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.012171 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.006210 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008010 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006854 |
| 4 2 1 2 | 15 7 2 1 | 31 119 | (-) 29079 | 0.005066 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.005647 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.006918 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.005058 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.006059 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.006209 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.007442 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.008562 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.011784 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.008730 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.013364 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.006969 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008248 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.005572 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.005084 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.005441 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.007239 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.008643 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.009375 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.011145 |
| 3 2 2 2 | 17 6 1 1 | 49 118 | (-) 29003 | -0.005748 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.010665 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.005614 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.007076 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.007371 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007633 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.005250 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.006315 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.005365 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | 0.006010 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.005810 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.009179 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.014057 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.009580 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.015662 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.008812 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.009251 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.006197 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | -0.005158 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.006186 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.009049 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.007086 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.010495 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.005031 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006330 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.006140 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | -0.005824 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.006242 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.013052 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.008576 |
| 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | -0.005260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.198432
Printed all double excitations greater than 0.004998
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4129 %
Double Excitation Contribution (+/-): 0.3966 % / 1.1905 %
||T1||/||T2|| : 7.8745
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 | | 0.430581 |
| 2 3 | 2 1 | 65 | | 0.510526 |
| 2 3 | 4 1 | 67 | | 0.199329 |
| 3 2 | 1 1 | 33 | | 0.430678 |
| 3 2 | 2 1 | 34 | | 0.510662 |
| 3 2 | 4 1 | 36 | | 0.199371 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.007461 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.008825 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | -0.005818 |
| 4 1 1 1 | 16 6 2 2 | 32 62 | (-) 23722 | -0.005579 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.007965 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.009869 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.016020 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.010922 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | -0.005849 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | -0.006892 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.005085 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.005601 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.009492 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.013924 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.009240 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.015687 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.009676 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.009514 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.006131 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.005730 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.018276 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.010389 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.011270 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.005775 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.007464 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | (-) 23827 | 0.006253 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.006977 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.007818 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.010592 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.012992 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.008798 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | (-) 24196 | -0.005558 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.005683 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.007528 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.008720 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.005520 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.006581 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.011430 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.007890 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.010160 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.011355 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.007786 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.007229 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.010625 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.012335 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.006586 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.007735 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.005931 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.007215 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.005813 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.005471 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.008264 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.009919 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.005334 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.006834 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.008216 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.008717 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.010434 |
| 2 1 3 1 | 30 6 1 2 | 93 62 | (-) 23783 | 0.005479 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011683 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.014461 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.006496 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.007938 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006951 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.008690 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | (-) 23856 | 0.005860 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.005681 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.007526 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.008718 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.005600 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.009490 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.013922 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.009239 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.015683 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.009674 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.009512 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.006130 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.005729 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.005812 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.005470 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.008261 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.009916 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.005333 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.006832 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.008214 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.008714 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.010432 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.009866 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.016016 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.010919 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.018271 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.010386 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.011268 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.005773 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.007463 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | (-) 29252 | 0.006252 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.005518 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.006579 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.007459 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.008822 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | -0.005816 |
| 3 2 2 2 | 3 8 1 1 | 35 120 | (-) 29177 | 0.005478 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.011427 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.006975 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.010157 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.010589 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.007784 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | (-) 29559 | -0.005557 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.006585 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | 0.006494 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.005929 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006949 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.005084 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.007888 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.011353 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.007228 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.012332 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.007733 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.007213 |
| 2 2 3 2 | 5 7 1 1 | 68 119 | (-) 29116 | -0.005578 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.007816 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.012988 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.008795 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.014457 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.007936 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.008688 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | (-) 29219 | 0.005858 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.007964 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | -0.005848 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | -0.006891 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.010622 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.005039
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 : -107.2900876166796706
Iter. 1: Coupled cluster CC3 energy : -107.3008383322227246
Iter. 2: Coupled cluster CC3 energy : -107.3002244716141718
Iter. 3: Coupled cluster CC3 energy : -107.3003272454984938
Iter. 4: Coupled cluster CC3 energy : -107.3004010847872252
Iter. 5: Coupled cluster CC3 energy : -107.3004079559000843
Iter. 6: Coupled cluster CC3 energy : -107.3004006392203991
Iter. 7: Coupled cluster CC3 energy : -107.3004011486235498
Iter. 8: Coupled cluster CC3 energy : -107.3004018806712168
Iter. 9: Coupled cluster CC3 energy : -107.3004016667353255
Iter. 10: Coupled cluster CC3 energy : -107.3004017299962101
Iter. 11: Coupled cluster CC3 energy : -107.3004017441390516
Iter. 12: Coupled cluster CC3 energy : -107.3004017223807836
Iter. 13: Coupled cluster CC3 energy : -107.3004017229388012
CC3 energy converged to within 0.10D-07 is -107.300401722939
Final 2-norm of the CC vector function: 1.17585048D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9891083971
Total RSTAR energy: -107.2900876167
Total CC3 energy: -107.3004017229
+--------------------------------------------+
! 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= 0.333519
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2665287923 7.2526173703
2 0.3167600466 8.6194793293
3 0.3293570408 8.9622609790
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.033872930637514
@@ 1 2 -106.983641676379065
@@ 1 3 -106.971044682154300
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9205 %
Double Excitation Contribution : 9.0795 %
||T1||/||T2|| : 3.1645
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 | | 0.789451 |
| 1 1 | 2 2 | 58 | | 0.290635 |
| 1 1 | 3 2 | 59 | | -0.360627 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.072880 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.067699 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.072880 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.067699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9260
Printed all single excitations greater than 0.190705
Printed all double excitations greater than 0.060264
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8874 %
Double Excitation Contribution : 8.1126 %
||T1||/||T2|| : 3.3655
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 | | -0.530805 |
| 2 2 | 2 1 | 114 | | 0.359810 |
| 3 3 | 1 1 | 144 | | 0.530805 |
| 3 3 | 2 1 | 145 | | -0.359810 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.058820 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.058820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9107
Printed all single excitations greater than 0.191716
Printed all double excitations greater than 0.056965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5539 %
Double Excitation Contribution : 9.4461 %
||T1||/||T2|| : 3.0962
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 | | 0.578311 |
| 2 2 | 2 1 | 114 | | -0.313100 |
| 3 3 | 1 1 | 144 | | 0.578311 |
| 3 3 | 2 1 | 145 | | -0.313100 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.061803 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.061803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9341
Printed all single excitations greater than 0.190320
Printed all double excitations greater than 0.061469
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= 0.329357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266540 7.252919
2 0.316765 8.619619
3 0.329367 8.962524
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.971035011405291
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9373 %
Double Excitation Contribution : 9.0627 %
||T1||/||T2|| : 3.1677
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 | | 0.789531 |
| 1 1 | 2 2 | 58 | | 0.290654 |
| 1 1 | 3 2 | 59 | | -0.360655 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.072767 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.067647 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.072767 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.067647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9261
Printed all single excitations greater than 0.190722
Printed all double excitations greater than 0.060208
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8977 %
Double Excitation Contribution : 8.1023 %
||T1||/||T2|| : 3.3678
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 | | -0.530861 |
| 2 2 | 2 1 | 114 | | 0.359805 |
| 3 3 | 1 1 | 144 | | 0.530861 |
| 3 3 | 2 1 | 145 | | -0.359805 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.058767 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.058767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9107
Printed all single excitations greater than 0.191727
Printed all double excitations greater than 0.056929
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5710 %
Double Excitation Contribution : 9.4290 %
||T1||/||T2|| : 3.0993
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 | | 0.578379 |
| 2 2 | 2 1 | 114 | | -0.313108 |
| 3 3 | 1 1 | 144 | | 0.578379 |
| 3 3 | 2 1 | 145 | | -0.313108 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.061736 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.061736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9342
Printed all single excitations greater than 0.190338
Printed all double excitations greater than 0.061413
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= 0.316765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266575 7.253866
2 0.316770 8.619752
Converged root to diff. -0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.983631645593107
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9874 %
Double Excitation Contribution : 9.0126 %
||T1||/||T2|| : 3.1774
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 | | 0.789762 |
| 1 1 | 2 2 | 58 | | 0.290731 |
| 1 1 | 3 2 | 59 | | -0.360740 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.072430 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.067490 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.072430 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.067490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9263
Printed all single excitations greater than 0.190775
Printed all double excitations greater than 0.060042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9292 %
Double Excitation Contribution : 8.0708 %
||T1||/||T2|| : 3.3749
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 | | -0.530987 |
| 2 2 | 2 1 | 114 | | 0.359827 |
| 3 3 | 1 1 | 144 | | 0.530987 |
| 3 3 | 2 1 | 145 | | -0.359827 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.058599 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.058599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9109
Printed all single excitations greater than 0.191759
Printed all double excitations greater than 0.056818
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.266575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266723 7.257915
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.266723
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266724 7.257923
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 -107.033677968870876
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1752 %
Double Excitation Contribution : 8.8248 %
||T1||/||T2|| : 3.2143
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 | | 0.790472 |
| 1 1 | 2 2 | 58 | | 0.291271 |
| 1 1 | 3 2 | 59 | | -0.360955 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.071146 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.066870 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.071146 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.066870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9268
Printed all single excitations greater than 0.190971
Printed all double excitations greater than 0.059413
--------------------------
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= 0.314620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2649370244 7.2093031634
2 0.3095224023 8.4225330113
3 0.3143369304 8.5535429835
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.035464698502466
@@ 1 2 -106.990879320612464
@@ 1 3 -106.986064792573814
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4265 %
Double Excitation Contribution (+/-): 1.2694 % / 2.3041 %
||T1||/||T2|| : 5.1946
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 | | 0.803191 |
| 1 1 | 2 2 | 58 | | 0.303357 |
| 1 1 | 3 2 | 59 | | -0.370384 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.007720 |
| 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | 0.009502 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.008624 |
| 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | -0.011897 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.008541 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.010630 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.010219 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.013173 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.019410 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.016012 |
| 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | -0.008607 |
| 1 1 1 1 | 11 1 2 2 | 67 57 | (-) 2268 | -0.028078 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.013603 |
| 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | -0.014621 |
| 1 1 1 1 | 15 1 2 2 | 71 57 | (-) 2542 | 0.008447 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.021063 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.026190 |
| 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.008364 |
| 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | -0.011547 |
| 1 1 1 1 | 11 2 2 2 | 67 58 | (-) 2269 | -0.010468 |
| 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | 0.007682 |
| 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | 0.009740 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.008809 |
| 1 1 1 1 | 11 3 2 2 | 67 59 | (-) 2270 | 0.012292 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.009986 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.012130 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.018345 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.019625 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.025842 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.027884 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.033609 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.036829 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.023668 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.025795 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.029745 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.034322 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | -0.012349 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | -0.014451 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.014825 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.017082 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.007703 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.009088 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.011736 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | 0.008275 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | 0.010078 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.011559 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.013421 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | 0.007759 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | 0.009191 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.010594 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.012678 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | 0.008268 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.008792 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.011929 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.012850 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.014850 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.016361 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.011449 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.012434 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.013540 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.015663 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.008042 |
| 2 1 2 1 | 3 6 1 2 | 115 62 | (-) 6617 | 0.007752 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | 0.007902 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.018345 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.019625 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.025842 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.027884 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.033609 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.036829 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.023668 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.025795 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.029745 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.034322 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | -0.012349 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | -0.014451 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.014825 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.017082 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.007703 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.009088 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.011736 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | 0.008275 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | 0.010078 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.011559 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.013421 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | 0.007759 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | 0.009191 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.010594 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.012678 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | 0.008268 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.008792 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.011929 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.012850 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.014850 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.016361 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.011449 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.012434 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.013540 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.015663 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.008042 |
| 3 1 3 1 | 3 6 1 2 | 146 62 | (-) 10647 | 0.007752 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | 0.007902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.196394
Printed all double excitations greater than 0.007562
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4384 %
Double Excitation Contribution (+/-): 1.0855 % / 1.4760 %
||T1||/||T2|| : 6.1676
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 | | 0.516064 |
| 2 2 | 2 1 | 114 | | -0.379019 |
| 2 2 | 3 1 | 115 | | -0.206578 |
| 3 3 | 1 1 | 144 | | 0.516064 |
| 3 3 | 2 1 | 145 | | -0.379019 |
| 3 3 | 3 1 | 146 | | -0.206578 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | -0.006738 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.007345 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.007691 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.009450 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.009825 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.008003 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.008323 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.013617 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.014816 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.009154 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.010007 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.006512 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | -0.006410 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | 0.006788 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.009193 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.010336 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.006986 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007706 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.010876 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.012338 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.007913 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.008870 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.006738 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | -0.007345 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.007691 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.009450 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.009825 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.008003 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.008323 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.013617 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.014816 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.009154 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.010007 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.006512 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.006410 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.006788 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.009193 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.010336 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.006986 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.007706 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.010876 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.012338 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.007913 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.008870 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.009083 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.020833 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.013948 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.023416 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.012505 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.013105 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.007999 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.011483 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.007992 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.016073 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.008050 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.009446 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.006762 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.021850 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.022752 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.008221 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.023762 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.018522 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.016082 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.012159 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018682 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.019595 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.008612 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.010001 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.009034 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.010328 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.022752 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.008221 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.021729 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.018486 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.010094 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.014137 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.006966 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.013691 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.013336 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | 0.006767 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.007428 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.023762 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.018522 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.018486 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.010094 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.013031 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | -0.008473 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | -0.007260 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.016082 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.012159 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.014137 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.006966 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | -0.008473 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.008223 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.018682 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.019595 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.013691 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.013336 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | -0.007260 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | -0.008612 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.010001 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.009034 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.010328 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | 0.006767 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.007428 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.009083 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.020833 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.013948 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.023416 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.012505 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.013105 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.007999 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.011483 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.007992 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.016073 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.008050 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.009446 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.006762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.197422
Printed all double excitations greater than 0.006402
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2704 %
Double Excitation Contribution (+/-): 0.6690 % / 2.0606 %
||T1||/||T2|| : 5.9696
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 | | 0.534732 |
| 2 2 | 2 1 | 114 | | -0.374209 |
| 3 3 | 1 1 | 144 | | -0.534732 |
| 3 3 | 2 1 | 145 | | 0.374209 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | -0.007122 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.007527 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.008066 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.009584 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.010614 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.008099 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.008761 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.013922 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.015566 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.008777 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.010130 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.006875 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | 0.007118 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.009406 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.010821 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.006729 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007766 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.011132 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.012893 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.007619 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.008898 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.007122 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.007527 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.008066 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.009584 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.010614 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.008099 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.008761 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.013922 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.015566 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | -0.008777 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | 0.010130 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | -0.006875 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.007118 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.009406 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.010821 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.006729 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.007766 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.011132 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.012893 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.007619 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.008898 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.009852 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.022226 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.014803 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.024610 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.013064 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.013695 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.006653 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.008336 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.011926 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.008199 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.016287 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.008045 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.009481 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | -0.024039 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.008362 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.024915 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.018319 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.026437 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.011830 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.018068 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018375 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.021873 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.008942 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.010462 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.009178 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.011086 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.008362 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.024915 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | -0.023209 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.009655 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.019788 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.006629 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.015152 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.012110 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.015304 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.007887 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.018319 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.026437 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.009655 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.019788 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | -0.013278 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | -0.008847 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | -0.007512 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | -0.011830 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | 0.018068 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.006629 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.015152 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | -0.008847 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (-) 10847 | -0.008529 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.018375 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.021873 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.012110 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.015304 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | -0.007512 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.008942 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.010462 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.009178 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.011086 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.007887 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.009852 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.022226 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | -0.014803 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.024610 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.013064 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.013695 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | -0.006653 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.008336 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.011926 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.008199 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.016287 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.008045 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.009481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9337
Printed all single excitations greater than 0.197252
Printed all double excitations greater than 0.006609
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= 0.314337
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264933 7.209207
2 0.309520 8.422462
3 0.314334 8.553471
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.986067430644965
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4265 %
Double Excitation Contribution (+/-): 1.2694 % / 2.3041 %
||T1||/||T2|| : 5.1946
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 | | 0.803191 |
| 1 1 | 2 2 | 58 | | 0.303357 |
| 1 1 | 3 2 | 59 | | -0.370384 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.007720 |
| 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | 0.009502 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.008624 |
| 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | -0.011897 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.008541 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.010630 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.010219 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.013173 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.019410 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.016012 |
| 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | -0.008607 |
| 1 1 1 1 | 11 1 2 2 | 67 57 | (-) 2268 | -0.028078 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.013603 |
| 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | -0.014621 |
| 1 1 1 1 | 15 1 2 2 | 71 57 | (-) 2542 | 0.008447 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.021063 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.026190 |
| 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.008364 |
| 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | -0.011547 |
| 1 1 1 1 | 11 2 2 2 | 67 58 | (-) 2269 | -0.010468 |
| 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | 0.007682 |
| 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | 0.009740 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.008809 |
| 1 1 1 1 | 11 3 2 2 | 67 59 | (-) 2270 | 0.012292 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.009986 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.012130 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.018345 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.019625 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.025842 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.027884 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.033609 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.036829 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.023668 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.025795 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.029745 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.034322 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | -0.012349 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | -0.014451 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.014825 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.017082 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.007703 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.009088 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.011736 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | 0.008275 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | 0.010078 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.011559 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.013421 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | 0.007759 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | 0.009191 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.010594 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.012678 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | 0.008268 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.008792 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.011929 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.012850 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.014850 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.016361 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.011449 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.012434 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.013540 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.015663 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.008042 |
| 2 1 2 1 | 3 6 1 2 | 115 62 | (-) 6617 | 0.007752 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | 0.007902 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.018345 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.019625 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.025842 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.027884 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.033609 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.036829 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.023668 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.025795 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.029745 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.034322 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | -0.012349 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | -0.014451 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.014825 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.017082 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.007703 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.009088 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.011736 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | 0.008275 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | 0.010078 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.011559 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.013421 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | 0.007759 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | 0.009191 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.010594 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.012678 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | 0.008268 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.008792 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.011929 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.012850 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.014850 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.016361 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.011449 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.012434 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.013540 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.015663 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.008042 |
| 3 1 3 1 | 3 6 1 2 | 146 62 | (-) 10647 | 0.007752 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | 0.007902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.196394
Printed all double excitations greater than 0.007562
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4384 %
Double Excitation Contribution (+/-): 1.0855 % / 1.4760 %
||T1||/||T2|| : 6.1676
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 | | 0.516064 |
| 2 2 | 2 1 | 114 | | -0.379020 |
| 2 2 | 3 1 | 115 | | -0.206578 |
| 3 3 | 1 1 | 144 | | 0.516064 |
| 3 3 | 2 1 | 145 | | -0.379020 |
| 3 3 | 3 1 | 146 | | -0.206578 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | -0.006738 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.007345 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.007691 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.009450 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.009825 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.008003 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.008323 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.013617 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.014816 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.009154 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.010007 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.006512 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | -0.006410 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | 0.006788 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.009193 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.010336 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.006986 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007706 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.010876 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.012338 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.007913 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.008870 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.006738 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | -0.007345 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.007691 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.009450 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.009825 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.008003 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.008323 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.013617 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.014816 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.009154 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.010007 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.006512 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.006410 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.006788 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.009193 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.010336 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.006986 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.007706 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.010876 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.012338 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.007913 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.008870 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.009083 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.020833 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.013948 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.023416 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.012505 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.013105 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.007999 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.011483 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.007992 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.016073 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.008050 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.009446 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.006762 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.021850 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.022752 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.008221 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.023762 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.018522 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.016082 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.012159 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018682 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.019595 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.008612 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.010001 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.009034 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.010328 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.022752 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.008221 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.021729 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.018486 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.010094 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.014137 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.006966 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.013691 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.013336 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | 0.006767 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.007428 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.023762 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.018522 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.018486 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.010094 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.013031 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | -0.008473 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | -0.007260 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.016082 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.012159 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.014137 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.006966 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | -0.008473 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.008223 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.018682 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.019595 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.013691 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.013336 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | -0.007260 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | -0.008612 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.010001 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.009034 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.010328 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | 0.006767 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.007428 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.009083 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.020833 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.013948 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.023416 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.012505 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.013105 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.007999 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.011483 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.007992 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.016073 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.008050 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.009446 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.006762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.197422
Printed all double excitations greater than 0.006402
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2704 %
Double Excitation Contribution (+/-): 0.6690 % / 2.0606 %
||T1||/||T2|| : 5.9696
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 | | 0.534732 |
| 2 2 | 2 1 | 114 | | -0.374209 |
| 3 3 | 1 1 | 144 | | -0.534732 |
| 3 3 | 2 1 | 145 | | 0.374209 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | -0.007122 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.007527 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.008066 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.009584 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.010614 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.008099 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.008761 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.013922 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.015566 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.008777 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.010130 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.006875 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | 0.007118 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.009406 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.010821 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.006729 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007766 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.011132 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.012893 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.007619 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.008898 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.007122 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.007527 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.008066 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.009584 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.010614 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.008099 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.008761 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.013922 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.015566 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | -0.008777 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | 0.010130 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | -0.006875 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.007118 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.009406 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.010821 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.006729 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.007766 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.011132 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.012893 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.007619 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.008898 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.009852 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.022226 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.014803 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.024610 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.013064 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.013695 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.006653 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.008336 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.011926 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.008199 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.016287 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.008045 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.009481 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | -0.024039 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.008362 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.024915 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.018319 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.026437 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.011830 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.018068 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018375 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.021873 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.008942 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.010462 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.009178 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.011086 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.008362 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.024915 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | -0.023209 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.009655 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.019788 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.006629 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.015152 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.012110 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.015304 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.007887 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.018319 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.026437 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.009655 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.019788 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | -0.013278 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | -0.008847 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | -0.007512 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | -0.011830 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | 0.018068 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.006629 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.015152 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | -0.008847 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (-) 10847 | -0.008529 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.018375 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.021873 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.012110 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.015304 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | -0.007512 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.008942 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.010462 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.009178 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.011086 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.007887 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.009852 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.022226 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | -0.014803 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.024610 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.013064 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.013695 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | -0.006653 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.008336 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.011926 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.008199 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.016287 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.008045 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.009481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9337
Printed all single excitations greater than 0.197252
Printed all double excitations greater than 0.006609
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= 0.309520
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264959 7.209905
2 0.309526 8.422621
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.990876080646302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4357 %
Double Excitation Contribution (+/-): 1.2657 % / 2.2986 %
||T1||/||T2|| : 5.2015
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 | | 0.803242 |
| 1 1 | 2 2 | 58 | | 0.303344 |
| 1 1 | 3 2 | 59 | | -0.370394 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.007715 |
| 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | 0.009494 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.008618 |
| 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | -0.011890 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.008536 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.010627 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.010194 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.013148 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.019373 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.015988 |
| 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | -0.008593 |
| 1 1 1 1 | 11 1 2 2 | 67 57 | (-) 2268 | -0.028048 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.013589 |
| 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | -0.014607 |
| 1 1 1 1 | 15 1 2 2 | 71 57 | (-) 2542 | 0.008442 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.021048 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.026178 |
| 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.008360 |
| 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | -0.011548 |
| 1 1 1 1 | 11 2 2 2 | 67 58 | (-) 2269 | -0.010456 |
| 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | 0.007677 |
| 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | 0.009736 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.008797 |
| 1 1 1 1 | 11 3 2 2 | 67 59 | (-) 2270 | 0.012280 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.009979 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.012126 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.018298 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.019576 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.025783 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.027823 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.033544 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.036761 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.023626 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.025753 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.029713 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.034287 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | -0.012341 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | -0.014442 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.014816 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.017073 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.007701 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.009087 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.011735 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | 0.008257 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | 0.010058 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.011539 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.013398 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | 0.007746 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | 0.009177 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.010583 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.012665 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | 0.008249 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.008773 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.011904 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.012824 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.014825 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.016335 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.011430 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.012415 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.013527 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.015648 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.008038 |
| 2 1 2 1 | 3 6 1 2 | 115 62 | (-) 6617 | 0.007743 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | 0.007896 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.018298 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.019576 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.025783 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.027823 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.033544 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.036761 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.023626 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.025753 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.029713 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.034287 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | -0.012341 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | -0.014442 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.014816 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.017073 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.007701 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.009087 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.011735 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | 0.008257 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | 0.010058 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.011539 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.013398 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | 0.007746 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | 0.009177 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.010583 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.012665 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | 0.008249 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.008773 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.011904 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.012824 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.014825 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.016335 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.011430 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.012415 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.013527 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.015648 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.008038 |
| 3 1 3 1 | 3 6 1 2 | 146 62 | (-) 10647 | 0.007743 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | 0.007896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.196403
Printed all double excitations greater than 0.007552
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4429 %
Double Excitation Contribution (+/-): 1.0831 % / 1.4739 %
||T1||/||T2|| : 6.1731
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 | | 0.516092 |
| 2 2 | 2 1 | 114 | | -0.379021 |
| 2 2 | 3 1 | 115 | | -0.206572 |
| 3 3 | 1 1 | 144 | | 0.516092 |
| 3 3 | 2 1 | 145 | | -0.379021 |
| 3 3 | 3 1 | 146 | | -0.206572 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | -0.006736 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.007331 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.007678 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.009433 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.009809 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.007992 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.008312 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.013601 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.014800 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.009145 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.009999 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.006506 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | -0.006405 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | 0.006782 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.009186 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.010330 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.006982 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007702 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.010871 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.012334 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.007910 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.008868 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.006736 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | -0.007331 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.007678 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.009433 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.009809 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.007992 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.008312 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.013601 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.014800 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.009145 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.009999 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.006506 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.006405 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.006782 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.009186 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.010330 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.006982 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.007702 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.010871 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.012334 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.007910 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.008868 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.009068 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.020802 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.013932 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.023401 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.012500 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.013101 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.007998 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.011470 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.007985 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.016064 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.008047 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.009444 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.006758 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.021804 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.022711 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.008206 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.023724 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.018492 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.016062 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.012143 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018666 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.019580 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.008607 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.009997 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.009031 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.010325 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.022711 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.008206 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.021697 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.018464 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.010081 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.014121 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.006958 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.013681 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.013327 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | 0.006765 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.007426 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.023724 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.018492 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.018464 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.010081 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.013020 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | -0.008466 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | -0.007257 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.016062 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.012143 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.014121 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.006958 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | -0.008466 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.008215 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.018666 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.019580 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.013681 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.013327 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | -0.007257 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | -0.008607 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.009997 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.009031 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.010325 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | 0.006765 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.007426 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.009068 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.020802 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.013932 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.023401 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.012500 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.013101 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.007998 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.011470 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.007985 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.016064 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.008047 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.009444 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.006758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.197426
Printed all double excitations greater than 0.006396
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.264959
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265062 7.212716
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.265062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265064 7.212750
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 -107.035338029186519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5156 %
Double Excitation Contribution (+/-): 1.2296 % / 2.2548 %
||T1||/||T2|| : 5.2630
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 | | 0.803468 |
| 1 1 | 2 2 | 58 | | 0.303567 |
| 1 1 | 3 2 | 59 | | -0.370465 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.007697 |
| 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | 0.009447 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.008586 |
| 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | -0.011866 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.008525 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.010639 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.010042 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.012960 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.019122 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.015821 |
| 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | -0.008510 |
| 1 1 1 1 | 11 1 2 2 | 67 57 | (-) 2268 | -0.027810 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.013500 |
| 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | -0.014527 |
| 1 1 1 1 | 15 1 2 2 | 71 57 | (-) 2542 | 0.008414 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.020965 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.026125 |
| 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.008353 |
| 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | -0.011580 |
| 1 1 1 1 | 11 2 2 2 | 67 58 | (-) 2269 | -0.010377 |
| 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | 0.007650 |
| 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | 0.009720 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.008681 |
| 1 1 1 1 | 11 3 2 2 | 67 59 | (-) 2270 | 0.012179 |
| 1 1 1 1 | 14 3 2 2 | 70 59 | (-) 2474 | 0.007482 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.009941 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.012100 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.017823 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.019149 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.025196 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.027296 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.032921 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.036174 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.023222 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.025388 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.029412 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.033997 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | -0.012301 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | -0.014403 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.014747 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.017010 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.007692 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.009083 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.011730 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | 0.008061 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | 0.009879 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.011333 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.013206 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | 0.007612 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | 0.009056 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.010486 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.012573 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | 0.008041 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.008589 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.011648 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.012600 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.014553 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.016079 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.011253 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.012260 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.013392 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.015519 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.008007 |
| 2 1 2 1 | 3 6 1 2 | 115 62 | (-) 6617 | 0.007631 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | 0.007841 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.017823 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.019149 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.025196 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.027296 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.032921 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.036174 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.023222 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.025388 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.029412 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.033997 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | -0.012301 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | -0.014403 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.014747 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.017010 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.007692 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.009083 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.011730 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | 0.008061 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | 0.009879 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.011333 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.013206 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | 0.007612 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | 0.009056 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.010486 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.012573 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | 0.008041 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.008589 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.011648 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.012600 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.014553 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.016079 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.011253 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.012260 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.013392 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.015519 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.008007 |
| 3 1 3 1 | 3 6 1 2 | 146 62 | (-) 10647 | 0.007631 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | 0.007841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.196485
Printed all double excitations greater than 0.007467
*******************************************************************************
--------------------------
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= 0.336201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2543659156 6.9216486583
2 0.3305344963 8.9943011732
3 0.3347902037 9.1101048631
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.046035807375674
@@ 2 2 -106.969867226648063
@@ 2 3 -106.965611519220076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0735 %
Double Excitation Contribution : 8.9265 %
||T1||/||T2|| : 3.1941
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 | | 0.791536 |
| 1 2 | 2 1 | 64 | | 0.294126 |
| 1 2 | 3 1 | 65 | | -0.353328 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.079649 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.076987 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | 0.070776 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.064912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9270
Printed all single excitations greater than 0.190865
Printed all double excitations greater than 0.059755
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5048 %
Double Excitation Contribution : 8.4952 %
||T1||/||T2|| : 3.2820
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 | | 0.742734 |
| 2 1 | 2 2 | 33 | | -0.512109 |
| 2 1 | 3 2 | 34 | | -0.230181 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.067923 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | 0.062930 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.066894 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | 0.062022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.191316
Printed all double excitations greater than 0.058293
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6186 %
Double Excitation Contribution : 8.3814 %
||T1||/||T2|| : 3.3062
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 | | -0.208345 |
| 1 2 | 2 1 | 64 | | 0.738890 |
| 1 2 | 3 1 | 65 | | 0.335131 |
| 1 2 | 4 1 | 66 | | -0.329510 |
| 1 2 | 7 1 | 69 | | 0.280350 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | 0.074300 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | 0.070326 |
| 4 1 3 1 | 2 27 1 2 | 120 83 | 11108 | 0.064452 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | 0.058317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.191435
Printed all double excitations greater than 0.057901
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= 0.334790
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254370 6.921765
2 0.330537 8.994366
3 0.334791 9.110124
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.965610834021945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0782 %
Double Excitation Contribution : 8.9218 %
||T1||/||T2|| : 3.1951
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 | | 0.791556 |
| 1 2 | 2 1 | 64 | | 0.294141 |
| 1 2 | 3 1 | 65 | | -0.353345 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.079615 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.076970 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | 0.070744 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.064896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9270
Printed all single excitations greater than 0.190870
Printed all double excitations greater than 0.059739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5094 %
Double Excitation Contribution : 8.4906 %
||T1||/||T2|| : 3.2830
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 | | 0.742774 |
| 2 1 | 2 2 | 33 | | -0.512089 |
| 2 1 | 3 2 | 34 | | -0.230197 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.067895 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | 0.062914 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.066866 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | 0.062007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.191321
Printed all double excitations greater than 0.058277
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6229 %
Double Excitation Contribution : 8.3771 %
||T1||/||T2|| : 3.3072
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 | | -0.208362 |
| 1 2 | 2 1 | 64 | | 0.738897 |
| 1 2 | 3 1 | 65 | | 0.335134 |
| 1 2 | 4 1 | 66 | | -0.329517 |
| 1 2 | 7 1 | 69 | | 0.280367 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | 0.074270 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | 0.070309 |
| 4 1 3 1 | 2 27 1 2 | 120 83 | 11108 | 0.064426 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | 0.058302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.191440
Printed all double excitations greater than 0.057886
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= 0.330537
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254376 6.921921
2 0.330546 8.994627
Converged root to diff. -0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.969855245419851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0927 %
Double Excitation Contribution : 8.9073 %
||T1||/||T2|| : 3.1979
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 | | 0.791616 |
| 1 2 | 2 1 | 64 | | 0.294173 |
| 1 2 | 3 1 | 65 | | -0.353382 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.079523 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.076927 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | 0.070636 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.064847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9271
Printed all single excitations greater than 0.190885
Printed all double excitations greater than 0.059690
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5230 %
Double Excitation Contribution : 8.4770 %
||T1||/||T2|| : 3.2858
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 | | 0.742861 |
| 2 1 | 2 2 | 33 | | -0.512094 |
| 2 1 | 3 2 | 34 | | -0.230214 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.067808 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | 0.062872 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.066778 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | 0.061964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.191335
Printed all double excitations greater than 0.058231
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254376
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254498 6.925241
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254498 6.925244
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.045903683805136
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3362 %
Double Excitation Contribution : 8.6638 %
||T1||/||T2|| : 3.2469
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 | | 0.792726 |
| 1 2 | 2 1 | 64 | | 0.294591 |
| 1 2 | 3 1 | 65 | | -0.353768 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.078006 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.076188 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | 0.068893 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.064012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9279
Printed all single excitations greater than 0.191140
Printed all double excitations greater than 0.058869
*******************************************************************************
--------------------------
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= 0.332689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2526975044 6.8762488802
2 0.3288444941 8.9483138745
3 0.3318793853 9.0308974655
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.047704218574140
@@ 2 2 -106.971557228829212
@@ 2 3 -106.968522337610594
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8170 %
Double Excitation Contribution (+/-): 0.9183 % / 2.2646 %
||T1||/||T2|| : 5.5152
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 | | 0.804941 |
| 1 2 | 2 1 | 64 | | 0.315490 |
| 1 2 | 3 1 | 65 | | -0.359292 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.039608 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.038637 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.035946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.196791
Printed all double excitations greater than 0.035682
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8564 %
Double Excitation Contribution (+/-): 0.9976 % / 2.1461 %
||T1||/||T2|| : 5.5507
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 | | 0.753390 |
| 2 1 | 2 2 | 33 | | -0.533803 |
| 2 1 | 3 2 | 34 | | -0.247154 |
| 2 1 | 4 2 | 35 | | -0.204628 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.008960 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.007906 |
| 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | -0.011247 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.007665 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.009962 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.016938 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.012268 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.024282 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.027266 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.033655 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.017344 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.022298 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | 0.027151 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.031572 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | -0.012645 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.014401 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.013478 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.015526 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | -0.008369 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.010647 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.016831 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.017722 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.023387 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.024799 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.031221 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.033839 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.020760 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.022417 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.027380 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.031419 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.012575 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.014402 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.013420 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.015456 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.008113 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.010538 |
| 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.008928 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.011360 |
| 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.010209 |
| 2 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.017693 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.008324 |
| 2 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.009646 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013668 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.016943 |
| 2 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.007693 |
| 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.010629 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.016383 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.014881 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.022021 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | -0.009748 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.016175 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | -0.018281 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.021697 |
| 2 1 1 1 | 30 43 2 1 | 61 43 | (+) 5689 | 0.007309 |
| 2 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.008489 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.009607 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.011069 |
| 2 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | -0.007608 |
| 2 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.007205 |
| 2 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | 0.007313 |
| 2 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | 0.007321 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.009887 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.013540 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.017896 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.014231 |
| 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | 0.007846 |
| 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | 0.026588 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.012779 |
| 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | 0.012382 |
| 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | -0.008854 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.019107 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.024224 |
| 1 1 2 1 | 25 42 1 1 | 87 42 | (-) 5581 | 0.007631 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.007892 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | 0.011170 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.011898 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.016057 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.017137 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.020430 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.022422 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.015088 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.016249 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | -0.018690 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | 0.021561 |
| 1 1 2 1 | 30 43 1 1 | 92 43 | (+) 5720 | 0.007243 |
| 1 1 2 1 | 30 43 1 1 | 92 43 | (-) 5720 | -0.008619 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.009539 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.010955 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | -0.007737 |
| 1 1 2 1 | 33 44 1 1 | 95 44 | (-) 5857 | 0.008210 |
| 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | 0.008756 |
| 4 1 3 1 | 1 41 1 1 | 119 41 | (-) 5479 | 0.010421 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | (+) 5888 | -0.007889 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | 0.008994 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | -0.007380 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | 0.008763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.196831
Printed all double excitations greater than 0.007092
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0186 %
Double Excitation Contribution (+/-): 0.8569 % / 2.1245 %
||T1||/||T2|| : 5.7045
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 | | -0.249810 |
| 1 2 | 2 1 | 64 | | 0.735594 |
| 1 2 | 3 1 | 65 | | 0.334472 |
| 1 2 | 4 1 | 66 | | -0.353690 |
| 1 2 | 7 1 | 69 | | 0.311892 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | -0.034896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.196996
Printed all double excitations greater than 0.034534
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= 0.331879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252688 6.876004
2 0.328836 8.948073
3 0.331871 9.030669
Converged root to diff. 0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.968530727587662
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8170 %
Double Excitation Contribution (+/-): 0.9183 % / 2.2646 %
||T1||/||T2|| : 5.5152
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 | | 0.804943 |
| 1 2 | 2 1 | 64 | | 0.315486 |
| 1 2 | 3 1 | 65 | | -0.359294 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.039608 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.038637 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.035946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.196791
Printed all double excitations greater than 0.035682
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8564 %
Double Excitation Contribution (+/-): 0.9976 % / 2.1461 %
||T1||/||T2|| : 5.5507
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 | | 0.753390 |
| 2 1 | 2 2 | 33 | | -0.533803 |
| 2 1 | 3 2 | 34 | | -0.247154 |
| 2 1 | 4 2 | 35 | | -0.204628 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.008960 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.007906 |
| 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | -0.011247 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.007665 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.009962 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.016938 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.012268 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.024282 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.027266 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.033655 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.017344 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.022298 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | 0.027151 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.031572 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | -0.012645 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.014401 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.013478 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.015526 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | -0.008369 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.010647 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.016831 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.017722 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.023387 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.024799 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.031221 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.033839 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.020760 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.022417 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.027380 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.031419 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.012575 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.014402 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.013420 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.015456 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.008113 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.010538 |
| 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.008928 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.011360 |
| 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.010209 |
| 2 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.017693 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.008324 |
| 2 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.009646 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013668 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.016943 |
| 2 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.007693 |
| 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.010629 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.016383 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.014881 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.022021 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | -0.009748 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.016175 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | -0.018281 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.021697 |
| 2 1 1 1 | 30 43 2 1 | 61 43 | (+) 5689 | 0.007309 |
| 2 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.008489 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.009607 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.011069 |
| 2 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | -0.007608 |
| 2 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.007205 |
| 2 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | 0.007313 |
| 2 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | 0.007321 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.009887 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.013541 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.017896 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.014231 |
| 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | 0.007846 |
| 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | 0.026588 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.012779 |
| 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | 0.012382 |
| 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | -0.008854 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.019107 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.024224 |
| 1 1 2 1 | 25 42 1 1 | 87 42 | (-) 5581 | 0.007631 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.007892 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | 0.011170 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.011898 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.016057 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.017137 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.020430 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.022422 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.015088 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.016249 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | -0.018690 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | 0.021561 |
| 1 1 2 1 | 30 43 1 1 | 92 43 | (+) 5720 | 0.007243 |
| 1 1 2 1 | 30 43 1 1 | 92 43 | (-) 5720 | -0.008619 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.009539 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.010955 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | -0.007737 |
| 1 1 2 1 | 33 44 1 1 | 95 44 | (-) 5857 | 0.008210 |
| 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | 0.008756 |
| 4 1 3 1 | 1 41 1 1 | 119 41 | (-) 5479 | 0.010421 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | (+) 5888 | -0.007889 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | 0.008994 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | -0.007380 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | 0.008763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.196831
Printed all double excitations greater than 0.007092
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0186 %
Double Excitation Contribution (+/-): 0.8569 % / 2.1245 %
||T1||/||T2|| : 5.7045
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 | | -0.249805 |
| 1 2 | 2 1 | 64 | | 0.735596 |
| 1 2 | 3 1 | 65 | | 0.334469 |
| 1 2 | 4 1 | 66 | | -0.353691 |
| 1 2 | 7 1 | 69 | | 0.311893 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | -0.034896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.196996
Printed all double excitations greater than 0.034533
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= 0.328836
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252709 6.876561
2 0.328857 8.948654
Converged root to diff. -0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.971544736524137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8224 %
Double Excitation Contribution (+/-): 0.9166 % / 2.2610 %
||T1||/||T2|| : 5.5200
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 | | 0.804974 |
| 1 2 | 2 1 | 64 | | 0.315496 |
| 1 2 | 3 1 | 65 | | -0.359304 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.039564 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.038615 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.035901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.196797
Printed all double excitations greater than 0.035652
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8615 %
Double Excitation Contribution (+/-): 0.9957 % / 2.1428 %
||T1||/||T2|| : 5.5554
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 | | 0.753432 |
| 2 1 | 2 2 | 33 | | -0.533809 |
| 2 1 | 3 2 | 34 | | -0.247145 |
| 2 1 | 4 2 | 35 | | -0.204600 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.008955 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.007903 |
| 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | -0.011243 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.007663 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.009961 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.016908 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.012247 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.024245 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.027225 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.033611 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.017324 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.022273 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | 0.027130 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.031550 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | -0.012639 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.014395 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.013474 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.015521 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | -0.008369 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.010645 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.016800 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.017692 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.023350 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.024762 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.031176 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.033795 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.020736 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.022393 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.027359 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.031398 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.012569 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.014397 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.013416 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.015452 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.008113 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.010537 |
| 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.008919 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.011350 |
| 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.010203 |
| 2 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.017682 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.008320 |
| 2 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.009641 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013664 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.016939 |
| 2 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.007693 |
| 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.010613 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.016362 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.014862 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.021997 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | -0.009738 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.016159 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | -0.018269 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.021684 |
| 2 1 1 1 | 30 43 2 1 | 61 43 | (+) 5689 | 0.007307 |
| 2 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.008486 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.009604 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.011066 |
| 2 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | -0.007606 |
| 2 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.007205 |
| 2 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | 0.007308 |
| 2 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | 0.007317 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.009875 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.013521 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.017873 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.014216 |
| 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | 0.007839 |
| 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | 0.026567 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.012770 |
| 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | 0.012375 |
| 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | -0.008851 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.019098 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.024217 |
| 1 1 2 1 | 25 42 1 1 | 87 42 | (-) 5581 | 0.007629 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.007890 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | 0.011154 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.011882 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.016035 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.017116 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.020406 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.022399 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.015072 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.016234 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | -0.018678 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | 0.021549 |
| 1 1 2 1 | 30 43 1 1 | 92 43 | (+) 5720 | 0.007240 |
| 1 1 2 1 | 30 43 1 1 | 92 43 | (-) 5720 | -0.008617 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.009536 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.010952 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | -0.007737 |
| 1 1 2 1 | 33 44 1 1 | 95 44 | (-) 5857 | 0.008205 |
| 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | 0.008753 |
| 4 1 3 1 | 1 41 1 1 | 119 41 | (-) 5479 | 0.010420 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | (+) 5888 | -0.007883 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | 0.008989 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | -0.007377 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | 0.008760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.196837
Printed all double excitations greater than 0.007086
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.252709
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252785 6.878626
Converged root to diff. -0.000076 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.047616857817772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9241 %
Double Excitation Contribution (+/-): 0.8808 % / 2.1951 %
||T1||/||T2|| : 5.6135
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 | | 0.805296 |
| 1 2 | 2 1 | 64 | | 0.315831 |
| 1 2 | 3 1 | 65 | | -0.359384 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.038765 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.038206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.196900
Printed all double excitations greater than 0.035076
*******************************************************************************
--------------------------
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= 0.336201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2543659156 6.9216486583
2 0.3305344963 8.9943011732
3 0.3347902037 9.1101048631
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.046035807375702
@@ 3 2 -106.969867226648049
@@ 3 3 -106.965611519220090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0735 %
Double Excitation Contribution : 8.9265 %
||T1||/||T2|| : 3.1941
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 | | 0.791536 |
| 1 3 | 2 1 | 80 | | 0.294126 |
| 1 3 | 3 1 | 81 | | -0.353328 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | 0.070776 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.064912 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.079649 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.076987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9270
Printed all single excitations greater than 0.190865
Printed all double excitations greater than 0.059755
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5048 %
Double Excitation Contribution : 8.4952 %
||T1||/||T2|| : 3.2820
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 | | 0.742734 |
| 3 1 | 2 2 | 33 | | -0.512109 |
| 3 1 | 3 2 | 34 | | -0.230181 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.066894 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | 0.062022 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.067923 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | 0.062930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.191316
Printed all double excitations greater than 0.058293
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6186 %
Double Excitation Contribution : 8.3814 %
||T1||/||T2|| : 3.3062
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 | | -0.208345 |
| 1 3 | 2 1 | 80 | | 0.738890 |
| 1 3 | 3 1 | 81 | | 0.335131 |
| 1 3 | 4 1 | 82 | | -0.329510 |
| 1 3 | 7 1 | 85 | | 0.280350 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 48 2 2 | 59 104 | 13861 | 0.064452 |
| 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | 0.058317 |
| 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | 0.074300 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | 0.070326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.191435
Printed all double excitations greater than 0.057901
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= 0.334790
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254370 6.921765
2 0.330537 8.994366
3 0.334791 9.110124
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.965610834021959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0782 %
Double Excitation Contribution : 8.9218 %
||T1||/||T2|| : 3.1951
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 | | 0.791556 |
| 1 3 | 2 1 | 80 | | 0.294141 |
| 1 3 | 3 1 | 81 | | -0.353345 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | 0.070744 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.064896 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.079615 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.076970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9270
Printed all single excitations greater than 0.190870
Printed all double excitations greater than 0.059739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5094 %
Double Excitation Contribution : 8.4906 %
||T1||/||T2|| : 3.2830
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 | | 0.742774 |
| 3 1 | 2 2 | 33 | | -0.512089 |
| 3 1 | 3 2 | 34 | | -0.230197 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.066866 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | 0.062007 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.067895 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | 0.062914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.191321
Printed all double excitations greater than 0.058277
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6229 %
Double Excitation Contribution : 8.3771 %
||T1||/||T2|| : 3.3072
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 | | -0.208362 |
| 1 3 | 2 1 | 80 | | 0.738897 |
| 1 3 | 3 1 | 81 | | 0.335134 |
| 1 3 | 4 1 | 82 | | -0.329517 |
| 1 3 | 7 1 | 85 | | 0.280367 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 48 2 2 | 59 104 | 13861 | 0.064426 |
| 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | 0.058302 |
| 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | 0.074270 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | 0.070309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.191440
Printed all double excitations greater than 0.057886
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= 0.330537
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254376 6.921921
2 0.330546 8.994627
Converged root to diff. -0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.969855245419851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0927 %
Double Excitation Contribution : 8.9073 %
||T1||/||T2|| : 3.1979
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 | | 0.791616 |
| 1 3 | 2 1 | 80 | | 0.294173 |
| 1 3 | 3 1 | 81 | | -0.353382 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | 0.070636 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.064847 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.079523 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.076927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9271
Printed all single excitations greater than 0.190885
Printed all double excitations greater than 0.059690
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5230 %
Double Excitation Contribution : 8.4770 %
||T1||/||T2|| : 3.2858
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 | | 0.742861 |
| 3 1 | 2 2 | 33 | | -0.512094 |
| 3 1 | 3 2 | 34 | | -0.230214 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.066778 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | 0.061964 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.067808 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | 0.062872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.191335
Printed all double excitations greater than 0.058231
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254376
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254498 6.925241
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254498 6.925244
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.045903683805150
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3362 %
Double Excitation Contribution : 8.6638 %
||T1||/||T2|| : 3.2469
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 | | 0.792726 |
| 1 3 | 2 1 | 80 | | 0.294591 |
| 1 3 | 3 1 | 81 | | -0.353768 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | 0.068893 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.064012 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.078006 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.076188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9279
Printed all single excitations greater than 0.191140
Printed all double excitations greater than 0.058869
*******************************************************************************
--------------------------
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= 0.332689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2526975044 6.8762488802
2 0.3288444941 8.9483138745
3 0.3318793853 9.0308974655
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.047704218574154
@@ 3 2 -106.971557228829212
@@ 3 3 -106.968522337610608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8170 %
Double Excitation Contribution (+/-): 0.9183 % / 2.2646 %
||T1||/||T2|| : 5.5152
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 | | 0.804941 |
| 1 3 | 2 1 | 80 | | 0.315490 |
| 1 3 | 3 1 | 81 | | -0.359292 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.035946 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.039608 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.038637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.196791
Printed all double excitations greater than 0.035682
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8564 %
Double Excitation Contribution (+/-): 0.9976 % / 2.1461 %
||T1||/||T2|| : 5.5507
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 | | 0.753390 |
| 3 1 | 2 2 | 33 | | -0.533803 |
| 3 1 | 3 2 | 34 | | -0.247154 |
| 3 1 | 4 2 | 35 | | -0.204628 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.008960 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.007906 |
| 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | -0.011247 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.007665 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.009962 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.017722 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.024799 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.033839 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.022417 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.031419 |
| 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.014402 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.015456 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.010538 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.016938 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.012268 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.024282 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.027266 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.033655 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.017344 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.022298 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.027151 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.031572 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.012645 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.014401 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.013478 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.015526 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.008369 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.010647 |
| 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.008928 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.011360 |
| 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.010209 |
| 3 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.017693 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.008324 |
| 3 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.009646 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013668 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.016943 |
| 3 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.007693 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.011898 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.017137 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.022422 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.016249 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.021561 |
| 3 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.008619 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.010955 |
| 3 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | -0.007608 |
| 3 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.007205 |
| 3 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | 0.007321 |
| 3 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | 0.007313 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.007737 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.009887 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.013540 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.017896 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.014231 |
| 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | 0.007846 |
| 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | 0.026588 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.012779 |
| 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | 0.012382 |
| 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | -0.008854 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.019107 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.024224 |
| 1 1 3 1 | 41 41 1 1 | 119 41 | (-) 5479 | 0.010421 |
| 1 1 3 1 | 9 42 1 1 | 87 42 | (-) 5581 | 0.007631 |
| 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | -0.010629 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.016383 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.014881 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.022021 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | -0.009748 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.016175 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | -0.018281 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | 0.021697 |
| 1 1 3 1 | 14 43 1 1 | 92 43 | (+) 5720 | 0.007309 |
| 1 1 3 1 | 14 43 1 1 | 92 43 | (-) 5720 | -0.008489 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.009607 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.011069 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | -0.007892 |
| 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | 0.008994 |
| 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | 0.008763 |
| 1 1 3 1 | 48 44 1 1 | 126 44 | (-) 5888 | 0.008210 |
| 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | 0.008756 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | -0.027380 |
| 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | 0.012575 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.013420 |
| 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | 0.008113 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | -0.011170 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.016057 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.020430 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.015088 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | 0.018690 |
| 3 2 2 1 | 12 17 1 2 | 44 48 | (+) 27778 | -0.007243 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.009539 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.016831 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.023387 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.031221 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.020760 |
| 2 2 3 1 | 15 18 1 2 | 78 49 | (+) 27906 | 0.007889 |
| 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | 0.007380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.196831
Printed all double excitations greater than 0.007092
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0186 %
Double Excitation Contribution (+/-): 0.8569 % / 2.1245 %
||T1||/||T2|| : 5.7045
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 | | -0.249810 |
| 1 3 | 2 1 | 80 | | 0.735594 |
| 1 3 | 3 1 | 81 | | 0.334472 |
| 1 3 | 4 1 | 82 | | -0.353690 |
| 1 3 | 7 1 | 85 | | 0.311892 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | -0.034896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.196996
Printed all double excitations greater than 0.034534
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= 0.331879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252688 6.876004
2 0.328836 8.948073
3 0.331871 9.030669
Converged root to diff. 0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.968530727587677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8170 %
Double Excitation Contribution (+/-): 0.9183 % / 2.2646 %
||T1||/||T2|| : 5.5152
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 | | 0.804943 |
| 1 3 | 2 1 | 80 | | 0.315486 |
| 1 3 | 3 1 | 81 | | -0.359294 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.035946 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.039608 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.038637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.196791
Printed all double excitations greater than 0.035682
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8564 %
Double Excitation Contribution (+/-): 0.9976 % / 2.1461 %
||T1||/||T2|| : 5.5507
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 | | 0.753390 |
| 3 1 | 2 2 | 33 | | -0.533803 |
| 3 1 | 3 2 | 34 | | -0.247154 |
| 3 1 | 4 2 | 35 | | -0.204628 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.008960 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.007906 |
| 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | -0.011247 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.007665 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.009962 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.017722 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.024799 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.033839 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.022417 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.031419 |
| 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.014402 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.015456 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.010538 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.016938 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.012268 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.024282 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.027266 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.033655 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.017344 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.022298 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.027151 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.031572 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.012645 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.014401 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.013478 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.015526 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.008369 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.010647 |
| 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.008928 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.011360 |
| 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.010209 |
| 3 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.017693 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.008324 |
| 3 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.009646 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013668 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.016943 |
| 3 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.007693 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.011898 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.017137 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.022422 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.016249 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.021561 |
| 3 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.008619 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.010955 |
| 3 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | -0.007608 |
| 3 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.007205 |
| 3 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | 0.007321 |
| 3 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | 0.007313 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.007737 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.009887 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.013541 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.017896 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.014231 |
| 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | 0.007846 |
| 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | 0.026588 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.012779 |
| 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | 0.012382 |
| 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | -0.008854 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.019107 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.024224 |
| 1 1 3 1 | 41 41 1 1 | 119 41 | (-) 5479 | 0.010421 |
| 1 1 3 1 | 9 42 1 1 | 87 42 | (-) 5581 | 0.007631 |
| 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | -0.010629 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.016383 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.014881 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.022021 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | -0.009748 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.016175 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | -0.018281 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | 0.021697 |
| 1 1 3 1 | 14 43 1 1 | 92 43 | (+) 5720 | 0.007309 |
| 1 1 3 1 | 14 43 1 1 | 92 43 | (-) 5720 | -0.008489 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.009607 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.011069 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | -0.007892 |
| 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | 0.008994 |
| 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | 0.008763 |
| 1 1 3 1 | 48 44 1 1 | 126 44 | (-) 5888 | 0.008210 |
| 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | 0.008756 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | -0.027380 |
| 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | 0.012575 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.013420 |
| 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | 0.008113 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | -0.011170 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.016057 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.020430 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.015088 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | 0.018690 |
| 3 2 2 1 | 12 17 1 2 | 44 48 | (+) 27778 | -0.007243 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.009539 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.016831 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.023387 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.031221 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.020760 |
| 2 2 3 1 | 15 18 1 2 | 78 49 | (+) 27906 | 0.007889 |
| 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | 0.007380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.196831
Printed all double excitations greater than 0.007092
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0186 %
Double Excitation Contribution (+/-): 0.8569 % / 2.1245 %
||T1||/||T2|| : 5.7045
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 | | -0.249805 |
| 1 3 | 2 1 | 80 | | 0.735596 |
| 1 3 | 3 1 | 81 | | 0.334469 |
| 1 3 | 4 1 | 82 | | -0.353691 |
| 1 3 | 7 1 | 85 | | 0.311893 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | -0.034896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.196996
Printed all double excitations greater than 0.034533
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= 0.328836
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252709 6.876561
2 0.328857 8.948654
Converged root to diff. -0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.971544736524123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8224 %
Double Excitation Contribution (+/-): 0.9166 % / 2.2610 %
||T1||/||T2|| : 5.5200
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 | | 0.804974 |
| 1 3 | 2 1 | 80 | | 0.315496 |
| 1 3 | 3 1 | 81 | | -0.359304 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.035901 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.039564 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.038615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.196797
Printed all double excitations greater than 0.035652
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8615 %
Double Excitation Contribution (+/-): 0.9957 % / 2.1428 %
||T1||/||T2|| : 5.5554
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 | | 0.753432 |
| 3 1 | 2 2 | 33 | | -0.533809 |
| 3 1 | 3 2 | 34 | | -0.247145 |
| 3 1 | 4 2 | 35 | | -0.204600 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.008955 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.007903 |
| 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | -0.011243 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.007663 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.009961 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.017692 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.024762 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.033795 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.022393 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.031398 |
| 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.014397 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.015452 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.010537 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.016908 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.012247 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.024245 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.027225 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.033611 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.017324 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.022273 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.027130 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.031550 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.012639 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.014395 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.013474 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.015521 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.008369 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.010645 |
| 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.008919 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.011350 |
| 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.010203 |
| 3 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.017682 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.008320 |
| 3 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.009641 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013664 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.016939 |
| 3 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.007693 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.011882 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.017116 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.022399 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.016234 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.021549 |
| 3 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.008617 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.010952 |
| 3 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | -0.007606 |
| 3 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.007205 |
| 3 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | 0.007317 |
| 3 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | 0.007308 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.007737 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.009875 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.013521 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.017873 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.014216 |
| 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | 0.007839 |
| 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | 0.026567 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.012770 |
| 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | 0.012375 |
| 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | -0.008851 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.019098 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.024217 |
| 1 1 3 1 | 41 41 1 1 | 119 41 | (-) 5479 | 0.010420 |
| 1 1 3 1 | 9 42 1 1 | 87 42 | (-) 5581 | 0.007629 |
| 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | -0.010613 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.016362 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.014862 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.021997 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | -0.009738 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.016159 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | -0.018269 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | 0.021684 |
| 1 1 3 1 | 14 43 1 1 | 92 43 | (+) 5720 | 0.007307 |
| 1 1 3 1 | 14 43 1 1 | 92 43 | (-) 5720 | -0.008486 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.009604 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.011066 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | -0.007890 |
| 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | 0.008989 |
| 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | 0.008760 |
| 1 1 3 1 | 48 44 1 1 | 126 44 | (-) 5888 | 0.008205 |
| 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | 0.008753 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | -0.027359 |
| 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | 0.012569 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.013416 |
| 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | 0.008113 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | -0.011154 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.016035 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.020406 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.015072 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | 0.018678 |
| 3 2 2 1 | 12 17 1 2 | 44 48 | (+) 27778 | -0.007240 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.009536 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.016800 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.023350 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.031176 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.020736 |
| 2 2 3 1 | 15 18 1 2 | 78 49 | (+) 27906 | 0.007883 |
| 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | 0.007377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.196837
Printed all double excitations greater than 0.007086
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.252709
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252785 6.878626
Converged root to diff. -0.000076 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.047616857817786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9241 %
Double Excitation Contribution (+/-): 0.8808 % / 2.1951 %
||T1||/||T2|| : 5.6135
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 | | 0.805296 |
| 1 3 | 2 1 | 80 | | 0.315831 |
| 1 3 | 3 1 | 81 | | -0.359384 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.038765 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.038206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.196900
Printed all double excitations greater than 0.035076
*******************************************************************************
--------------------------
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= 0.391237
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3167129026 8.6181964757
2 0.3180737098 8.6552259250
3 0.3896223387 10.6021631560
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.983688820382739
@@ 4 2 -106.982328013118391
@@ 4 3 -106.910779384208993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4295 %
Double Excitation Contribution : 8.5705 %
||T1||/||T2|| : 3.2662
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 | | 0.529571 |
| 2 3 | 2 1 | 65 | | -0.358802 |
| 3 2 | 1 1 | 33 | | 0.529571 |
| 3 2 | 2 1 | 34 | | -0.358802 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.012128 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.025664 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.018155 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025728 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.034210 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.024790 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.014919 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.014319 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.014198 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.011817 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.012000 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.026903 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.038040 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.052702 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.035752 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.050631 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.026003 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.027512 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.013219 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016351 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012912 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.033558 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.015527 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018652 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.018009 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024585 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.030888 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.022826 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.013714 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012466 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.012819 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.016463 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.021672 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.017701 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.031415 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.013840 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.014231 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.021625 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.025958 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035669 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.047830 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.032061 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.043350 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.020947 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022086 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013125 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.012358 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.012554 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.019715 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.014995 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.017113 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.028846 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.011782 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015200 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.012819 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.016463 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.021672 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.017701 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.031415 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.026903 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.038040 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.052702 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.035752 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.050631 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.026003 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.027512 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.013219 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.016351 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012912 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.012358 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.012554 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.019715 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.014995 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.017113 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025728 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.034210 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.024790 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.033558 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.015527 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.018652 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.013840 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.014231 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.021625 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.025664 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.018009 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.013714 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.012466 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.012128 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.014198 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.011817 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.012000 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.025958 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.035669 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.047830 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.032061 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.043350 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.020947 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.022086 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.013125 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024585 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.030888 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.022826 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.028846 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.011782 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.015200 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.018155 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.014919 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.014319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.191238
Printed all double excitations greater than 0.011710
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6191 %
Double Excitation Contribution : 8.3809 %
||T1||/||T2|| : 3.3063
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 | | -0.532342 |
| 2 3 | 2 1 | 65 | | 0.357255 |
| 3 2 | 1 1 | 33 | | 0.532342 |
| 3 2 | 2 1 | 34 | | -0.357255 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.012173 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.025779 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.016097 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024245 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.033129 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.024150 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.013177 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.013442 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.014259 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.011863 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.012048 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.026028 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037454 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.052466 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.035571 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.050647 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.026091 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.027539 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.013233 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016361 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012942 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.033003 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.015359 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018404 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.017773 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024245 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.030626 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.022569 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.013177 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012225 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.012875 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.016532 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.021786 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.017779 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.031569 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.013916 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.014289 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.011774 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.021724 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.026028 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035777 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.048037 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.032193 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.043591 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.021112 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022215 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013210 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.012286 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.012478 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.019599 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.014916 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.017019 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.028714 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.011823 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015141 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.012875 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.016532 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.021786 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.017779 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.031569 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.026028 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.037454 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.052466 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.035571 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.050647 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.026091 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.027539 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.013233 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016361 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012942 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.012286 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.012478 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.019599 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.014916 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.017019 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.024245 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.033129 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.024150 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.033003 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.015359 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018404 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.013916 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.014289 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.011774 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.021724 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.025779 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.017773 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.013177 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.012225 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.012173 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.014259 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.011863 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.012048 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.026028 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.035777 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.048037 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.032193 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.043591 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.021112 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022215 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013210 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.024245 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.030626 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.022569 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.028714 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.011823 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015141 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.016097 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.013177 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.013442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.191436
Printed all double excitations greater than 0.011580
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3916 %
Double Excitation Contribution : 8.6084 %
||T1||/||T2|| : 3.2583
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 | | 0.397070 |
| 2 3 | 2 1 | 65 | | 0.508018 |
| 2 3 | 4 1 | 67 | | 0.192385 |
| 3 2 | 1 1 | 33 | | 0.397113 |
| 3 2 | 2 1 | 34 | | 0.508073 |
| 3 2 | 4 1 | 36 | | 0.192406 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.019592 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | 0.013449 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.023940 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.036564 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.049177 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.034524 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | 0.016906 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | 0.013886 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.017366 |
| 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.014635 |
| 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | 0.014767 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.020776 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.028015 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.040972 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.025905 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.038622 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.021575 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.020650 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.011891 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.048037 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.024147 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.026443 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.012775 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.015845 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.012217 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.021552 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.034805 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.044061 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.031318 |
| 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | 0.013309 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | 0.014955 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.013007 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.018709 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.012620 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.025104 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.015960 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.020134 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.025170 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.037337 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.022318 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.032819 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.018081 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.016330 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | 0.012248 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | -0.015258 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.019640 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.017088 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.029384 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.012815 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.014265 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.020991 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.024649 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.040974 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.019081 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.021314 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.012788 |
| 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.014483 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.013006 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.018707 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.012619 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.025101 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.020774 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.028012 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.040968 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.025902 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.038618 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.021572 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.020647 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.011890 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.012247 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | -0.015257 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.019638 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.017086 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.029380 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.012813 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.014264 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.020989 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.024646 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.036560 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.049171 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.034520 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.048031 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.024144 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.026440 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.012774 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.015843 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.012216 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.015958 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.019590 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | 0.013447 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.021550 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.014633 |
| 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | 0.014765 |
| 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | 0.013308 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | 0.014953 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.020132 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.025167 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.037333 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.022315 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.032815 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.018080 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.016328 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.034802 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.044056 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.031314 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.040969 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.019079 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.021312 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | -0.012787 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.023937 |
| 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.014481 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | 0.016905 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | 0.013884 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.017364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.191198
Printed all double excitations greater than 0.011736
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= 0.389622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316716 8.618291
2 0.318075 8.655270
3 0.389627 10.602285
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.910774894592649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4343 %
Double Excitation Contribution : 8.5657 %
||T1||/||T2|| : 3.2672
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 | | 0.529588 |
| 2 3 | 2 1 | 65 | | -0.358808 |
| 3 2 | 1 1 | 33 | | 0.529588 |
| 3 2 | 2 1 | 34 | | -0.358808 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.012126 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.025660 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.018149 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025720 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.034197 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.024783 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.014916 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.014316 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.014196 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.011815 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.012000 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.026889 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.038023 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.052681 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.035739 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.050622 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.026000 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.027508 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.013218 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016350 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012911 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.033551 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.015525 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018650 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.018000 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024574 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.030876 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.022818 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.013710 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012464 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.012812 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.016454 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.021660 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.017694 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.031404 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.013836 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.014228 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.021621 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.025943 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035650 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.047807 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.032048 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.043340 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.020944 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022083 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013124 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.012352 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.012549 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.019709 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.014993 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.017111 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.028840 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.011781 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015199 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.012812 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.016454 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.021660 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.017694 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.031404 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.026889 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.038023 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.052681 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.035739 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.050622 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.026000 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.027508 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.013218 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.016350 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012911 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.012352 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.012549 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.019709 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.014993 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.017111 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025720 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.034197 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.024783 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.033551 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.015525 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.018650 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.013836 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.014228 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.021621 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.025660 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.018000 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.013710 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.012464 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.012126 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.014196 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.011815 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.012000 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.025943 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.035650 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.047807 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.032048 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.043340 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.020944 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.022083 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.013124 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024574 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.030876 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.022818 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.028840 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.011781 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.015199 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.018149 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.014916 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.014316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.191243
Printed all double excitations greater than 0.011707
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6240 %
Double Excitation Contribution : 8.3760 %
||T1||/||T2|| : 3.3074
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 | | -0.532367 |
| 2 3 | 2 1 | 65 | | 0.357253 |
| 3 2 | 1 1 | 33 | | 0.532367 |
| 3 2 | 2 1 | 34 | | -0.357253 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.012170 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.025777 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.016088 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024233 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.033114 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.024140 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.013175 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.013441 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.014256 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.011861 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.012047 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.026012 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037435 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.052445 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.035560 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.050635 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.026087 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.027537 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.013234 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016362 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012944 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.032994 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.015356 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018401 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.017764 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024233 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.030613 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.022560 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.013175 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012224 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.012867 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.016525 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.021776 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.017771 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.031559 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.013912 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.014285 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.011772 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.021720 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.026012 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035759 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.048015 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.032181 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.043580 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.021108 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022213 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013210 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.012280 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.012473 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.019592 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.014912 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.017016 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.028705 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.011820 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015137 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.012867 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.016525 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.021776 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.017771 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.031559 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.026012 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.037435 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.052445 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.035560 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.050635 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.026087 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.027537 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.013234 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016362 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012944 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.012280 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.012473 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.019592 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.014912 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.017016 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.024233 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.033114 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.024140 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.032994 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.015356 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018401 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.013912 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.014285 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.011772 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.021720 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.025777 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.017764 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.013175 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.012224 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.012170 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.014256 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.011861 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.012047 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.026012 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.035759 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.048015 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.032181 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.043580 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.021108 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022213 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013210 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.024233 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.030613 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.022560 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.028705 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.011820 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015137 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.016088 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.013175 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.013441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.191441
Printed all double excitations greater than 0.011577
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3968 %
Double Excitation Contribution : 8.6032 %
||T1||/||T2|| : 3.2594
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 | | 0.397083 |
| 2 3 | 2 1 | 65 | | 0.508031 |
| 2 3 | 4 1 | 67 | | 0.192391 |
| 3 2 | 1 1 | 33 | | 0.397126 |
| 3 2 | 2 1 | 34 | | 0.508087 |
| 3 2 | 4 1 | 36 | | 0.192412 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.019589 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | 0.013448 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.023927 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.036550 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.049157 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.034511 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | 0.016902 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | 0.013883 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.017363 |
| 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.014630 |
| 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | 0.014762 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.020763 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.027998 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.040954 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.025896 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.038611 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.021570 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.020648 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.011893 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.048026 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.024143 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.026441 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.012775 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.015845 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.012217 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.021538 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.034788 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.044041 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.031306 |
| 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | 0.013306 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | 0.014952 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.013000 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.018699 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.012614 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.025094 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.015956 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.020120 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.025153 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.037316 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.022307 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.032809 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.018078 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.016328 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | 0.012242 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | -0.015251 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.019630 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.017081 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.029373 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.012811 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.014261 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.020987 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.024645 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.040964 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.019078 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.021312 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.012788 |
| 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.014478 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.012999 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.018697 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.012612 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.025091 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.020760 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.027995 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.040950 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.025893 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.038607 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.021568 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.020646 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.011892 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.012240 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | -0.015249 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.019627 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.017079 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.029370 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.012810 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.014260 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.020985 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.024643 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.036547 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.049152 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.034508 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.048021 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.024141 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.026439 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.012774 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.015843 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.012216 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.015955 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.019587 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | 0.013446 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.021535 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.014629 |
| 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | 0.014760 |
| 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | 0.013305 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | 0.014950 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.020118 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.025151 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.037312 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.022305 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.032805 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.018076 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.016326 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.034784 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.044036 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.031303 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.040960 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.019076 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.021310 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | -0.012787 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.023924 |
| 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.014477 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | 0.016900 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | 0.013882 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.017361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.191203
Printed all double excitations greater than 0.011732
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= 0.318075
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316772 8.619799
2 0.318122 8.656550
Converged root to diff. -0.000047 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.982279345057876
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6326 %
Double Excitation Contribution : 8.3674 %
||T1||/||T2|| : 3.3092
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 | | 0.530253 |
| 2 3 | 2 1 | 65 | | -0.359108 |
| 3 2 | 1 1 | 33 | | 0.530253 |
| 3 2 | 2 1 | 34 | | -0.359108 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.012045 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.025572 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.017847 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025298 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.033680 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.024462 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.014789 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.014247 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.014160 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.011795 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.012025 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.026300 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037243 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.051778 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.035172 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.050176 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.025911 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.027410 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.013203 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016356 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012958 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.033280 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.015476 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018583 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.017660 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024105 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.030305 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.022467 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.013581 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012394 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.012478 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.016032 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.021183 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.017380 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.030938 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.013686 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.014099 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.011615 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.021468 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.025261 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034755 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.046787 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.031409 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.042841 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.020851 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.021974 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013124 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.012087 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.012352 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.019438 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.014894 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.017048 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.028543 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.011734 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015127 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.012478 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.016032 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.021183 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.017380 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.030938 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.026300 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037243 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.051778 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.035172 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.050176 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.025911 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.027410 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.013203 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.016356 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012958 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.012087 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.012352 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.019438 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.014894 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.017048 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025298 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.033680 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.024462 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.033280 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.015476 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.018583 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.013686 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.014099 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.011615 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.021468 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.025572 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.017660 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.013581 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.012394 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.012045 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.014160 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.011795 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.012025 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.025261 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.034755 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.046787 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.031409 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.042841 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.020851 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.021974 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.013124 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024105 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.030305 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.022467 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.028543 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.011734 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.015127 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.017847 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.014789 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.014247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.191450
Printed all double excitations greater than 0.011571
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8277 %
Double Excitation Contribution : 8.1723 %
||T1||/||T2|| : 3.3521
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 | | -0.533029 |
| 2 3 | 2 1 | 65 | | 0.357541 |
| 3 2 | 1 1 | 33 | | 0.533029 |
| 3 2 | 2 1 | 34 | | -0.357541 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 12 1 1 1 | 90 1 | 90 | -0.011437 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.011437 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.011437 |
| 3 1 1 2 | 1 44 1 1 | 1 106 | 14071 | -0.011437 |
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.012088 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.025690 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.015659 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.023743 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.032578 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.023802 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.013044 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.013380 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.014218 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.011840 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.012072 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.025312 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036594 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.051521 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.034976 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.050184 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.025997 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.027437 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.013218 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016367 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012990 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.032717 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.015305 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018329 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.017409 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023743 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.030030 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.022197 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.013044 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012159 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.012532 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.016104 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.021300 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.017457 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.031095 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.013762 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.014156 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.011687 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.021567 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.025312 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034844 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.046979 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.031533 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.043077 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.021015 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022104 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013212 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.012018 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.012278 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.019325 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.014814 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.016953 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.028404 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.011772 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015064 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.012532 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.016104 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.021300 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.017457 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.031095 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.025312 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.036594 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.051521 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.034976 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.050184 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.025997 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.027437 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.013218 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016367 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012990 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.012018 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.012278 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.019325 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.014814 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.016953 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.023743 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.032578 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.023802 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.032717 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.015305 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018329 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.013762 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.014156 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.011687 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.021567 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.025690 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.017409 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.013044 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.012159 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.012088 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.014218 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.011840 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.012072 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.025312 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.034844 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.046979 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.031533 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.043077 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.021015 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022104 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013212 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.023743 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.030030 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.022197 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.028404 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.011772 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015064 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.015659 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.013044 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.013380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.191654
Printed all double excitations greater than 0.011435
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.316772
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316771 8.619786
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.983630420388181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6358 %
Double Excitation Contribution : 8.3642 %
||T1||/||T2|| : 3.3100
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 | | 0.530252 |
| 2 3 | 2 1 | 65 | | -0.359119 |
| 3 2 | 1 1 | 33 | | 0.530252 |
| 3 2 | 2 1 | 34 | | -0.359119 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.012042 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.025568 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.017841 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025288 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.033674 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.024456 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.014790 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.014249 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.014156 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.011793 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.012024 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.026284 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037225 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.051757 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.035162 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.050168 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.025906 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.027408 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.013203 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016356 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012959 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.033278 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.015474 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018583 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.017652 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024097 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.030300 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.022462 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.013583 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012395 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.012472 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.016026 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.021171 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.017373 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.030928 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.013680 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.014095 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.011613 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.021463 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.025247 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034740 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.046769 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.031401 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.042834 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.020847 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.021975 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013126 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.012084 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.012349 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.019435 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.014892 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.017047 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.028541 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.011733 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015128 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.012472 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.016026 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.021171 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.017373 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.030928 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.026284 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037225 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.051757 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.035162 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.050168 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.025906 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.027408 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.013203 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.016356 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012959 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.012084 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.012349 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.019435 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.014892 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.017047 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025288 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.033674 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.024456 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.033278 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.015474 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.018583 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.013680 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.014095 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.011613 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.021463 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.025568 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.017652 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.013583 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.012395 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.012042 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.014156 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.011793 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.012024 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.025247 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.034740 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.046769 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.031401 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.042834 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.020847 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.021975 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.013126 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024097 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.030300 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.022462 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.028541 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.011733 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.015128 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.017841 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.014790 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.014249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.191453
Printed all double excitations greater than 0.011568
*******************************************************************************
--------------------------
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= 0.390270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3143188936 8.5530521780
2 0.3178433549 8.6489576501
3 0.3888917590 10.5822830696
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.986082829344667
@@ 4 2 -106.982558367989142
@@ 4 3 -106.911509963963852
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1903 %
Double Excitation Contribution (+/-): 0.6906 % / 2.1191 %
||T1||/||T2|| : 5.8814
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 | | 0.534701 |
| 2 3 | 2 1 | 65 | | -0.373922 |
| 3 2 | 1 1 | 33 | | 0.534702 |
| 3 2 | 2 1 | 34 | | -0.373922 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.011196 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.012957 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.008336 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012525 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.017246 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.012499 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.007380 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007672 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.007151 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.012997 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018712 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.026251 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.017807 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.025417 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.013116 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013855 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008258 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.017265 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.008112 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009656 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.007225 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011257 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.009908 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.015081 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.006777 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.011241 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.007779 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.008296 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.009853 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.010879 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.008287 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.008935 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.014198 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.015831 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.006965 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.007194 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009501 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010916 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.011877 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008669 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017059 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.018862 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.023517 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.012157 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.015761 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.018676 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021625 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.009008 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.010537 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009248 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011067 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.008926 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.010273 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006783 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007819 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.007654 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.008931 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.012282 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014634 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007787 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.007779 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.008296 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.009853 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.010879 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.008287 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.008935 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.014198 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.015831 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.012997 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018712 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.026251 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.017807 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.025417 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.013116 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.013855 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008258 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.008926 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.010273 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.006783 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007819 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007654 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.008931 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012525 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.017246 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.012499 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.017265 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.008112 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009656 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.006965 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.007194 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.009501 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.010916 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011196 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.012957 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.008669 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.007225 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.018862 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.009908 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.012157 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.006777 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.009008 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.009248 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.007151 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.011877 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.017059 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.023517 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.015761 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021625 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.010537 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.011067 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.011257 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.015081 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.011241 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014634 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007787 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.008336 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.007380 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007672 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018676 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.012282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9335
Printed all single excitations greater than 0.197170
Printed all double excitations greater than 0.006705
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0692 %
Double Excitation Contribution (+/-): 0.7267 % / 2.2041 %
||T1||/||T2|| : 5.7550
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 | | -0.547189 |
| 2 3 | 2 1 | 65 | | 0.367842 |
| 3 2 | 1 1 | 33 | | 0.547190 |
| 3 2 | 2 1 | 34 | | -0.367843 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.011460 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.013256 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.009249 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.013099 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.017515 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.012645 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.007551 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007378 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.007327 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.013877 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019626 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.027226 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.018461 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.026187 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.013472 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014237 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008469 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.017234 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.008018 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009590 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.007204 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011267 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.010178 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.014976 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.006994 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.011225 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.007994 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.008519 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.010115 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.011180 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.008509 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.009159 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.014574 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.016236 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.007147 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.007355 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009726 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.011172 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.012247 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009235 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017581 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.019827 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.024203 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.012778 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.016200 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.019573 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.022173 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.009336 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.010774 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009652 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011313 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.008814 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.010130 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007700 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.007529 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.008778 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.012618 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014447 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007660 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.007994 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.008518 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.010115 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.011180 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.008509 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.009159 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.014574 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.016236 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.013877 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.019626 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.027226 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.018461 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.026187 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.013472 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014237 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008469 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.008814 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.010130 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007700 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.007529 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.008778 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.013099 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.017515 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.012645 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.017234 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.008018 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009590 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.007147 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.007355 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009726 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.011172 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011460 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013256 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.009235 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.007204 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.019827 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.010178 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.012778 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.006994 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.009336 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009652 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.007327 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.012247 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017581 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.024203 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.016200 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.022173 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.010774 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011313 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.011267 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.014976 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.011225 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.014447 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007660 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.009249 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | -0.007551 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007378 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.019573 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.012618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.197047
Printed all double excitations greater than 0.006848
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8523 %
Double Excitation Contribution (+/-): 0.9067 % / 2.2410 %
||T1||/||T2|| : 5.5470
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 | | 0.422050 |
| 2 3 | 2 1 | 65 | | 0.510191 |
| 2 3 | 4 1 | 67 | | 0.199371 |
| 3 2 | 1 1 | 33 | | 0.422142 |
| 3 2 | 2 1 | 34 | | 0.510311 |
| 3 2 | 4 1 | 36 | | 0.199417 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.009041 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.010409 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.012728 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.017220 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.024566 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.016772 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | -0.008626 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | -0.008790 |
| 4 1 1 1 | 16 11 2 2 | 32 67 | (-) 24192 | -0.007489 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.010693 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.015515 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.021827 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.014114 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.020613 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.011408 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.011013 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.023953 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.012165 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.013206 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.007944 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.012326 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.015387 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.019685 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.021938 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008196 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.014823 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | (-) 24196 | -0.007446 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.009079 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.009918 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.012194 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.013324 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007398 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.008493 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.009882 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.024173 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.014645 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.018847 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.019946 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.014903 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.012477 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.015966 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.017610 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.008282 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.009542 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007426 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.008755 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | 0.007701 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.008872 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.009823 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.007771 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.008594 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.013035 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.014755 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.007164 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.009104 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.010542 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.010622 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.012383 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.017360 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.020302 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.008184 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.009630 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.008748 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.010592 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.009077 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.009916 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.012191 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.013321 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.010690 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.015511 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.021822 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.014111 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.020609 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.011405 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.011011 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | 0.007699 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.008870 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.009821 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.007770 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.008592 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.013032 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.014751 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.007163 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.009101 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.010539 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.010620 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.012380 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.017216 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.024560 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.016768 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.023948 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.012162 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.013203 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.007942 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.007396 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.008492 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.009039 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.010407 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.024168 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.012323 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.018843 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.019680 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.014899 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.008194 |
| 3 2 2 2 | 5 12 1 1 | 37 124 | (-) 29555 | -0.007488 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | (-) 29559 | -0.007444 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.008280 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | 0.008182 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007425 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.008746 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.009880 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.014642 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.019942 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.012474 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.017606 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.009540 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.008753 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.015383 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.021933 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.014819 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.020298 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.009627 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.010589 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.012726 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | -0.008624 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | -0.008788 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.015962 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.017355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.196827
Printed all double excitations greater than 0.007097
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= 0.388892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314305 8.552679
2 0.317830 8.648581
3 0.388877 10.581872
Converged root to diff. 0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.911525062093759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1903 %
Double Excitation Contribution (+/-): 0.6906 % / 2.1191 %
||T1||/||T2|| : 5.8814
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 | | 0.534710 |
| 2 3 | 2 1 | 65 | | -0.373911 |
| 3 2 | 1 1 | 33 | | 0.534711 |
| 3 2 | 2 1 | 34 | | -0.373912 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.011197 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.012957 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.008336 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012525 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.017245 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.012499 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.007380 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007672 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.007151 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.012997 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018713 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.026252 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.017808 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.025417 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.013116 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013855 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008258 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.017264 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.008112 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009656 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.007225 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011256 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.009908 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.015081 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.006777 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.011241 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.007779 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.008296 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.009854 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.010879 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.008287 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.008935 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.014199 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.015831 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.006965 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.007195 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009502 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010916 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.011877 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008670 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017060 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.018862 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.023517 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.012158 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.015761 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.018677 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021625 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.009009 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.010538 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009248 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011067 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.008926 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.010273 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006783 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007819 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.007653 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.008931 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.012282 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014634 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007787 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.007779 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.008296 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.009854 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.010879 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.008287 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.008935 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.014199 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.015831 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.012997 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018713 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.026252 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.017808 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.025417 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.013116 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.013855 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008258 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.008926 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.010273 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.006783 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007819 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007653 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.008931 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012525 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.017245 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.012499 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.017264 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.008112 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009656 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.006965 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.007195 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.009502 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.010916 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011197 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.012957 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.008670 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.007225 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.018862 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.009908 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.012158 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.006777 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.009009 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.009248 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.007151 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.011877 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.017060 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.023517 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.015761 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021625 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.010538 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.011067 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.011256 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.015081 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.011241 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014634 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007787 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.008336 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.007380 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007672 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018677 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.012282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9335
Printed all single excitations greater than 0.197170
Printed all double excitations greater than 0.006705
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0692 %
Double Excitation Contribution (+/-): 0.7267 % / 2.2041 %
||T1||/||T2|| : 5.7550
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 | | -0.547189 |
| 2 3 | 2 1 | 65 | | 0.367842 |
| 3 2 | 1 1 | 33 | | 0.547190 |
| 3 2 | 2 1 | 34 | | -0.367843 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.011460 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.013256 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.009249 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.013099 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.017515 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.012645 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.007551 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007378 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.007327 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.013877 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019626 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.027226 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.018461 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.026187 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.013472 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014237 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008469 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.017234 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.008018 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009590 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.007204 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011267 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.010178 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.014976 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.006994 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.011225 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.007994 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.008519 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.010115 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.011180 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.008509 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.009159 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.014574 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.016236 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.007147 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.007355 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009726 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.011172 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.012247 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009235 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017581 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.019827 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.024203 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.012778 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.016200 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.019573 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.022173 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.009336 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.010774 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009652 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011313 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.008814 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.010130 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007700 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.007529 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.008778 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.012618 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014447 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007660 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.007994 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.008518 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.010115 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.011180 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.008509 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.009159 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.014574 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.016236 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.013877 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.019626 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.027226 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.018461 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.026187 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.013472 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014237 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008469 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.008814 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.010130 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007700 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.007529 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.008778 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.013099 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.017515 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.012645 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.017234 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.008018 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009590 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.007147 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.007355 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009726 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.011172 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011460 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013256 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.009235 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.007204 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.019827 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.010178 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.012778 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.006994 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.009336 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009652 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.007327 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.012247 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017581 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.024203 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.016200 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.022173 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.010774 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011313 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.011267 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.014976 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.011225 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.014447 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007660 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.009249 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | -0.007551 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007378 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.019573 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.012618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.197047
Printed all double excitations greater than 0.006848
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8523 %
Double Excitation Contribution (+/-): 0.9067 % / 2.2410 %
||T1||/||T2|| : 5.5470
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 | | 0.422037 |
| 2 3 | 2 1 | 65 | | 0.510200 |
| 2 3 | 4 1 | 67 | | 0.199375 |
| 3 2 | 1 1 | 33 | | 0.422129 |
| 3 2 | 2 1 | 34 | | 0.510321 |
| 3 2 | 4 1 | 36 | | 0.199420 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.009041 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.010409 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.012729 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.017220 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.024566 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.016772 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | -0.008626 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | -0.008790 |
| 4 1 1 1 | 16 11 2 2 | 32 67 | (-) 24192 | -0.007489 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.010693 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.015514 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.021826 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.014113 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.020613 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.011408 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.011013 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.023954 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.012165 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.013206 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.007944 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.012326 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.015387 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.019685 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.021939 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008196 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.014823 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | (-) 24196 | -0.007446 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.009079 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.009918 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.012194 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.013324 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007398 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.008493 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.009882 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.024173 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.014645 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.018847 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.019946 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.014902 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.012476 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.015965 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.017609 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.008282 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.009542 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007426 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.008755 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | 0.007701 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.008873 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.009824 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.007772 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.008594 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.013035 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.014755 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.007164 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.009104 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.010542 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.010622 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.012383 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.017360 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.020303 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.008184 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.009630 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.008749 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.010592 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.009077 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.009916 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.012191 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.013321 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.010690 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.015511 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.021821 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.014110 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.020608 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.011405 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.011010 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | 0.007699 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.008870 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.009821 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.007770 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.008592 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.013032 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.014751 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.007163 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.009102 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.010539 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.010620 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.012380 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.017216 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.024560 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.016768 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.023948 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.012162 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.013203 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.007942 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.007396 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.008491 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.009039 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.010407 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.024167 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.012323 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.018843 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.019680 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.014899 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.008194 |
| 3 2 2 2 | 5 12 1 1 | 37 124 | (-) 29555 | -0.007488 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | (-) 29559 | -0.007444 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.008280 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | 0.008182 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007425 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.008746 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.009880 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.014642 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.019941 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.012473 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.017605 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.009540 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.008753 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.015384 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.021933 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.014820 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.020298 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.009628 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.010589 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.012726 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | -0.008624 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | -0.008788 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.015962 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.017356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.196827
Printed all double excitations greater than 0.007097
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= 0.317830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314339 8.553601
2 0.317875 8.649806
Converged root to diff. -0.000045 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.982527189350279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2671 %
Double Excitation Contribution (+/-): 0.6701 % / 2.0627 %
||T1||/||T2|| : 5.9659
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 | | 0.534888 |
| 2 3 | 2 1 | 65 | | -0.374040 |
| 3 2 | 1 1 | 33 | | 0.534888 |
| 3 2 | 2 1 | 34 | | -0.374040 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.011139 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.012901 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.008103 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012255 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.016952 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.012312 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.007290 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007629 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.007125 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.012628 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018267 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.025759 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.017496 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.025166 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.013058 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013792 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.006655 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008253 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.017110 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.008081 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009614 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.006965 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010959 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.009662 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.014763 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.006634 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.011038 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.007540 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.008080 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.009602 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.010632 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.008109 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.008770 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.013940 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.015585 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.006884 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.007123 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009413 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010829 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.011453 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008386 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016552 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.018354 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.022968 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.011853 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.015414 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.018397 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021354 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.008949 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.010482 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009184 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011002 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.008777 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.010131 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006727 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007765 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.007616 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.008895 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.012114 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014471 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007744 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.007540 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.008080 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.009602 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.010632 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.008109 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.008770 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.013940 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.015585 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.012628 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018267 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.025759 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.017496 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.025166 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.013058 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.013792 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.006655 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008253 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.008777 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.010131 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.006727 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007765 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007616 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.008895 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012255 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.016952 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.012312 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.017110 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.008081 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009614 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.006884 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.007123 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.009413 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.010829 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011139 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.012901 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.008386 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.006965 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.018354 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.009662 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.011853 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.006634 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.008949 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.009184 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.007125 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.011453 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016552 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.022968 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.015414 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021354 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.010482 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.011002 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010959 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.014763 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.011038 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014471 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007744 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.008103 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.007290 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007629 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018397 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.012114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9335
Printed all single excitations greater than 0.197248
Printed all double excitations greater than 0.006613
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1477 %
Double Excitation Contribution (+/-): 0.7050 % / 2.1474 %
||T1||/||T2|| : 5.8360
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 | | -0.547523 |
| 2 3 | 2 1 | 65 | | 0.367888 |
| 3 2 | 1 1 | 33 | | 0.547523 |
| 3 2 | 2 1 | 34 | | -0.367888 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.011405 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.013203 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.009076 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012859 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.017229 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.012465 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.007473 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007336 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.007304 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.013548 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019197 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.026730 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.018150 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.025935 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.013416 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014177 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.006832 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008469 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.017080 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.007987 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009548 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.006951 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010982 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.009926 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.014666 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.006853 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.011030 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.007747 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.008294 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.009855 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.010926 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.008327 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.008991 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.014308 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.015983 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.007065 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.007284 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009637 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.011086 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.011819 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008938 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017071 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.019302 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.023649 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.012463 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.015849 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.019285 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021898 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.009277 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.010719 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009588 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011249 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.008662 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.009984 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007645 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.007492 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.008741 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.012447 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014285 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007618 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.007747 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.008294 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.009855 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.010926 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.008327 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.008991 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.014308 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.015983 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.013548 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.019197 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.026730 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.018150 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.025935 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.013416 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014177 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.006832 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008469 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.008662 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.009984 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007645 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.007492 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.008741 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.012859 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.017229 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.012465 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.017080 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.007987 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009548 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.007065 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.007284 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009637 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.011086 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011405 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013203 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.008938 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.006951 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.019302 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.009926 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.012463 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.006853 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.009277 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009588 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.007304 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.011819 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017071 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.023649 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.015849 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.021898 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.010719 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011249 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.010982 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.014666 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.011030 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.014285 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007618 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.009076 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | -0.007473 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007336 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.019285 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.012447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.197127
Printed all double excitations greater than 0.006756
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.314339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314335 8.553491
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.986066713638863
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2702 %
Double Excitation Contribution (+/-): 0.6692 % / 2.0606 %
||T1||/||T2|| : 5.9693
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 | | 0.534904 |
| 2 3 | 2 1 | 65 | | -0.374041 |
| 3 2 | 1 1 | 33 | | 0.534903 |
| 3 2 | 2 1 | 34 | | -0.374041 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.011135 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.012897 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.008098 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012246 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.016941 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.012305 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.007290 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007631 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.007123 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.012610 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018243 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.025731 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.017481 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.025155 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.013054 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013789 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.006654 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008253 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.017107 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.008080 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009614 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.006960 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010951 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.009652 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.014755 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.006628 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.011032 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.007531 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.008070 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.009589 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.010618 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.008101 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.008762 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.013928 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.015572 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.006878 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.007119 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009408 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010824 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.011437 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008373 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016533 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.018329 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.022945 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.011840 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.015402 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.018384 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021342 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.008945 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.010477 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009182 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011000 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.008773 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.010126 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006725 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007763 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.007615 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.008894 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.012108 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014468 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007744 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.007531 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.008070 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.009589 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.010618 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.008101 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.008762 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.013928 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.015572 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.012610 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018243 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.025731 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.017481 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.025155 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.013054 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.013789 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.006654 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008253 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.008773 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.010126 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.006725 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007763 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007615 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.008894 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012246 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.016941 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.012305 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.017107 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.008080 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009614 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.006878 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.007119 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.009408 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.010824 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011135 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.012897 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.008373 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.006960 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.018329 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.009652 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.011840 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.006628 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.008945 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.009182 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.007123 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.011437 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016533 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.022945 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.015402 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021342 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.010477 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.011000 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010951 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.014755 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.011032 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014468 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007744 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.008098 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.007290 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007631 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018384 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.012108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9335
Printed all single excitations greater than 0.197251
Printed all double excitations greater than 0.006609
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9891083971
Total MP2 energy: -107.2948003331
Total CC2 energy: -107.2987135474
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2304767 | 6.27159 | 50583.792 | 92.05 |
| ^1A1 | 2 | 0.2866243 | 7.79944 | 62906.766 | 92.36 |
| ^1A1 | 3 | 0.2923503 | 7.95526 | 64163.463 | 91.30 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2295802 | 6.24720 | 50387.030 | 96.82 |
| ^3A1 | 2 | 0.2818370 | 7.66917 | 61856.062 | 97.41 |
| ^3A1 | 3 | 0.2853120 | 7.76373 | 62618.745 | 97.26 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2223332 | 6.04999 | 48796.495 | 91.98 |
| ^1B1 | 2 | 0.2958305 | 8.04996 | 64927.298 | 92.12 |
| ^1B1 | 3 | 0.3017558 | 8.21119 | 66227.734 | 92.16 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2218045 | 6.03561 | 48680.460 | 97.09 |
| ^3B1 | 2 | 0.2948648 | 8.02368 | 64715.349 | 96.94 |
| ^3B1 | 3 | 0.2997738 | 8.15726 | 65792.745 | 97.10 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2223332 | 6.04999 | 48796.495 | 91.98 |
| ^1B2 | 2 | 0.2958305 | 8.04996 | 64927.298 | 92.12 |
| ^1B2 | 3 | 0.3017558 | 8.21119 | 66227.734 | 92.16 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2218045 | 6.03561 | 48680.460 | 97.09 |
| ^3B2 | 2 | 0.2948648 | 8.02368 | 64715.349 | 96.94 |
| ^3B2 | 3 | 0.2997738 | 8.15726 | 65792.745 | 97.10 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2866245 | 7.79945 | 62906.805 | 92.06 |
| ^1A2 | 2 | 0.2878408 | 7.83255 | 63173.751 | 92.30 |
| ^1A2 | 3 | 0.3529259 | 9.60360 | 77458.282 | 91.76 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2853102 | 7.76369 | 62618.360 | 97.26 |
| ^3A2 | 2 | 0.2875869 | 7.82564 | 63118.022 | 97.12 |
| ^3A2 | 3 | 0.3523796 | 9.58874 | 77338.382 | 96.91 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0682368285
2 ^1A1 -107.0120892272
3 ^1A1 -107.0063632943
1 ^3A1 -107.0691333434
2 ^3A1 -107.0168765879
3 ^3A1 -107.0134015480
1 ^1B1 -107.0763803542
2 ^1B1 -107.0028830092
3 ^1B1 -106.9969577840
1 ^3B1 -107.0769090506
2 ^3B1 -107.0038487201
3 ^3B1 -106.9989397396
1 ^1B2 -107.0763803542
2 ^1B2 -107.0028830092
3 ^1B2 -106.9969577840
1 ^3B2 -107.0769090506
2 ^3B2 -107.0038487201
3 ^3B2 -106.9989397396
1 ^1A2 -107.0120890513
2 ^1A2 -107.0108727561
3 ^1A2 -106.9457876414
1 ^3A2 -107.0134033047
2 ^3A2 -107.0111266768
3 ^3A2 -106.9463339477
Total SCF energy: -106.9891083971
Total RSTAR energy: -107.2987135474
Total CCSD energy: -107.2900876167
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2711188 | 7.37752 | 59503.689 | 95.38 |
| ^1A1 | 2 | 0.3178751 | 8.64982 | 69765.510 | 95.25 |
| ^1A1 | 3 | 0.3335185 | 9.07550 | 73198.855 | 95.12 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2688451 | 7.31565 | 59004.676 | 98.37 |
| ^3A1 | 2 | 0.3088701 | 8.40478 | 67789.158 | 98.60 |
| ^3A1 | 3 | 0.3146198 | 8.56124 | 69051.059 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2569989 | 6.99329 | 56404.728 | 95.16 |
| ^1B1 | 2 | 0.3334315 | 9.07313 | 73179.752 | 95.41 |
| ^1B1 | 3 | 0.3362009 | 9.14849 | 73787.568 | 95.30 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2543796 | 6.92202 | 55829.867 | 98.41 |
| ^3B1 | 2 | 0.3311288 | 9.01047 | 72674.377 | 98.44 |
| ^3B1 | 3 | 0.3326889 | 9.05293 | 73016.773 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2569989 | 6.99329 | 56404.728 | 95.16 |
| ^1B2 | 2 | 0.3334315 | 9.07313 | 73179.752 | 95.41 |
| ^1B2 | 3 | 0.3362009 | 9.14849 | 73787.568 | 95.30 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2543796 | 6.92202 | 55829.867 | 98.41 |
| ^3B2 | 2 | 0.3311288 | 9.01047 | 72674.377 | 98.44 |
| ^3B2 | 3 | 0.3326889 | 9.05293 | 73016.773 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3178762 | 8.64985 | 69765.763 | 95.11 |
| ^1A2 | 2 | 0.3191747 | 8.68518 | 70050.740 | 95.34 |
| ^1A2 | 3 | 0.3912366 | 10.64609 | 85866.498 | 95.27 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3146188 | 8.56121 | 69050.848 | 98.51 |
| ^3A2 | 2 | 0.3187420 | 8.67341 | 69955.777 | 98.44 |
| ^3A2 | 3 | 0.3902698 | 10.61978 | 85654.329 | 98.41 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0189688567
2 ^1A1 -106.9722125622
3 ^1A1 -106.9565690912
1 ^3A1 -107.0212425293
2 ^3A1 -106.9812174832
3 ^3A1 -106.9754678393
1 ^1B1 -107.0330887637
2 ^1B1 -106.9566561295
3 ^1B1 -106.9538867176
1 ^3B1 -107.0357080239
2 ^3B1 -106.9589587883
3 ^3B1 -106.9573987156
1 ^1B2 -107.0330887637
2 ^1B2 -106.9566561295
3 ^1B2 -106.9538867176
1 ^3B2 -107.0357080239
2 ^3B2 -106.9589587883
3 ^3B2 -106.9573987156
1 ^1A2 -106.9722114080
2 ^1A2 -106.9709129562
3 ^1A2 -106.8988510617
1 ^3A2 -106.9754688022
2 ^3A2 -106.9713456424
3 ^3A2 -106.8998177761
Total SCF energy: -106.9891083971
Total RSTAR energy: -107.2900876167
Total CC3 energy: -107.3004017229
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2667238 | 7.25792 | 58539.097 | 91.18 |
| ^1A1 | 2 | 0.3167701 | 8.61975 | 69522.995 | 91.93 |
| ^1A1 | 3 | 0.3293667 | 8.96252 | 72287.637 | 90.57 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2650637 | 7.21275 | 58174.756 | 96.52 |
| ^3A1 | 2 | 0.3095256 | 8.42262 | 67933.026 | 97.44 |
| ^3A1 | 3 | 0.3143343 | 8.55347 | 68988.402 | 97.27 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2544980 | 6.92524 | 55855.863 | 91.34 |
| ^1B1 | 2 | 0.3305465 | 8.99463 | 72546.566 | 91.52 |
| ^1B1 | 3 | 0.3347909 | 9.11012 | 73478.106 | 91.62 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2527849 | 6.87863 | 55479.865 | 96.92 |
| ^3B1 | 2 | 0.3288570 | 8.94865 | 72175.765 | 96.86 |
| ^3B1 | 3 | 0.3318710 | 9.03067 | 72837.264 | 97.02 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2544980 | 6.92524 | 55855.863 | 91.34 |
| ^1B2 | 2 | 0.3305465 | 8.99463 | 72546.566 | 91.52 |
| ^1B2 | 3 | 0.3347909 | 9.11012 | 73478.106 | 91.62 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2527849 | 6.87863 | 55479.865 | 96.92 |
| ^3B2 | 2 | 0.3288570 | 8.94865 | 72175.765 | 96.86 |
| ^3B2 | 3 | 0.3318710 | 9.03067 | 72837.264 | 97.02 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3167713 | 8.61979 | 69523.264 | 91.64 |
| ^1A2 | 2 | 0.3181224 | 8.65655 | 69819.791 | 91.83 |
| ^1A2 | 3 | 0.3896268 | 10.60229 | 85513.204 | 91.40 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3143350 | 8.55349 | 68988.560 | 97.27 |
| ^3A2 | 2 | 0.3178745 | 8.64981 | 69765.395 | 97.15 |
| ^3A2 | 3 | 0.3888767 | 10.58187 | 85348.561 | 96.85 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0336779689
2 ^1A1 -106.9836316456
3 ^1A1 -106.9710350114
1 ^3A1 -107.0353380292
2 ^3A1 -106.9908760806
3 ^3A1 -106.9860674306
1 ^1B1 -107.0459036838
2 ^1B1 -106.9698552454
3 ^1B1 -106.9656108340
1 ^3B1 -107.0476168578
2 ^3B1 -106.9715447365
3 ^3B1 -106.9685307276
1 ^1B2 -107.0459036838
2 ^1B2 -106.9698552454
3 ^1B2 -106.9656108340
1 ^3B2 -107.0476168578
2 ^3B2 -106.9715447365
3 ^3B2 -106.9685307276
1 ^1A2 -106.9836304204
2 ^1A2 -106.9822793451
3 ^1A2 -106.9107748946
1 ^3A2 -106.9860667136
2 ^3A2 -106.9825271894
3 ^3A2 -106.9115250621
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 23809.086 6020.407
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 36 minutes 56 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
Reference in New Issue Copy Permalink