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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 22:21:05 2020
Host name : nazare078.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ
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
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.400
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.64727254 Isotope 1
3 : 0.00000000 0.00000000 -1.75272746 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 12.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.7527274578
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6472725422
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 F z 6
Symmetry B1 ( 2)
3 Li x 1
4 F x 4
Symmetry B2 ( 3)
5 Li y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li F
------ ------
Li : 0.000000
F : 1.270025 0.000000
Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.270025
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 8.264523 0.000000 1.000000 0.000000
IC 8.264523 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 61150.42 MHz ( 2.039758 cm-1)
@ Nuclear repulsion energy : 11.250000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 60 32 32 16
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li s 5
6 Li pz 8
7 Li pz 11
8 Li pz 14
9 Li pz 17
10 Li dxx 18
11 Li dyy 21
12 Li dzz 23
13 Li dxx 24
14 Li dyy 27
15 Li dzz 29
16 Li dxx 30
17 Li dyy 33
18 Li dzz 35
19 Li fxxz 38
20 Li fyyz 43
21 Li fzzz 45
22 Li fxxz 48
23 Li fyyz 53
24 Li fzzz 55
25 Li g500 56
26 Li g500 59
27 Li g500 61
28 Li g500 66
29 Li g500 68
30 Li g500 70
31 F s 71
32 F s 72
33 F s 73
34 F s 74
35 F s 75
36 F pz 78
37 F pz 81
38 F pz 84
39 F pz 87
40 F dxx 88
41 F dyy 91
42 F dzz 93
43 F dxx 94
44 F dyy 97
45 F dzz 99
46 F dxx 100
47 F dyy 103
48 F dzz 105
49 F fxxz 108
50 F fyyz 113
51 F fzzz 115
52 F fxxz 118
53 F fyyz 123
54 F fzzz 125
55 F g500 126
56 F g500 129
57 F g500 131
58 F g500 136
59 F g500 138
60 F g500 140
Symmetry B1 ( 2)
61 Li px 6
62 Li px 9
63 Li px 12
64 Li px 15
65 Li dxz 20
66 Li dxz 26
67 Li dxz 32
68 Li fxxx 36
69 Li fxyy 39
70 Li fxzz 41
71 Li fxxx 46
72 Li fxyy 49
73 Li fxzz 51
74 Li g500 58
75 Li g500 63
76 Li g500 65
77 F px 76
78 F px 79
79 F px 82
80 F px 85
81 F dxz 90
82 F dxz 96
83 F dxz 102
84 F fxxx 106
85 F fxyy 109
86 F fxzz 111
87 F fxxx 116
88 F fxyy 119
89 F fxzz 121
90 F g500 128
91 F g500 133
92 F g500 135
Symmetry B2 ( 3)
93 Li py 7
94 Li py 10
95 Li py 13
96 Li py 16
97 Li dyz 22
98 Li dyz 28
99 Li dyz 34
100 Li fxxy 37
101 Li fyyy 42
102 Li fyzz 44
103 Li fxxy 47
104 Li fyyy 52
105 Li fyzz 54
106 Li g500 60
107 Li g500 67
108 Li g500 69
109 F py 77
110 F py 80
111 F py 83
112 F py 86
113 F dyz 92
114 F dyz 98
115 F dyz 104
116 F fxxy 107
117 F fyyy 112
118 F fyzz 114
119 F fxxy 117
120 F fyyy 122
121 F fyzz 124
122 F g500 130
123 F g500 137
124 F g500 139
Symmetry A2 ( 4)
125 Li dxy 19
126 Li dxy 25
127 Li dxy 31
128 Li fxyz 40
129 Li fxyz 50
130 Li g500 57
131 Li g500 62
132 Li g500 64
133 F dxy 89
134 F dxy 95
135 F dxy 101
136 F fxyz 110
137 F fxyz 120
138 F g500 127
139 F g500 132
140 F g500 134
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 -0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.56727051 1.44185772 4.80951964
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 4.26 seconds
Total CPU time used in HERMIT: 4.54 seconds
Total wall time used in HERMIT: 1.16 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383250 -2.556556 -1.569829 -0.693797 -0.180469
-0.105298
Huckel EWMO eigenvalues for symmetry : 2
-0.739041 -0.120959
Huckel EWMO eigenvalues for symmetry : 3
-0.739041 -0.120959
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 22:21:06 2020
Host name : nazare078.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
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.14 seconds
WALL time used in FORMSUP is 0.56 seconds
@ 1 -106.822003745 1.92D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.971040
@ MULPOP Li 0.91; F -0.91;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.925422705 8.01D-01 -1.03D-01 4 1 1 0
Virial theorem: -V/T = 2.007448
@ MULPOP Li 0.53; F -0.53;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.946560503 1.36D-01 -2.11D-02 4 1 1 0
Virial theorem: -V/T = 1.993893
@ MULPOP Li 0.53; F -0.53;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -106.948121551 2.69D-02 -1.56D-03 4 1 1 0
Virial theorem: -V/T = 1.995425
@ MULPOP Li 0.50; F -0.50;
-----------------------------------------------------------------------------
@ 5 -106.948277661 6.26D-03 -1.56D-04 4 1 1 0
Virial theorem: -V/T = 1.995409
@ MULPOP Li 0.50; F -0.50;
-----------------------------------------------------------------------------
@ 6 -106.948287340 1.43D-03 -9.68D-06 4 1 1 0
Virial theorem: -V/T = 1.995422
@ MULPOP Li 0.50; F -0.50;
-----------------------------------------------------------------------------
@ 7 -106.948287815 2.32D-04 -4.75D-07 4 1 1 0
Virial theorem: -V/T = 1.995426
@ MULPOP Li 0.50; F -0.50;
-----------------------------------------------------------------------------
@ 8 -106.948287822 2.80D-05 -6.95D-09 4 1 1 0
Virial theorem: -V/T = 1.995426
@ MULPOP Li 0.50; F -0.50;
-----------------------------------------------------------------------------
@ 9 -106.948287822 3.36D-06 -1.09D-10 4 1 1 0
Virial theorem: -V/T = 1.995426
@ MULPOP Li 0.50; F -0.50;
-----------------------------------------------------------------------------
@ 10 -106.948287822 6.98D-07 -1.38D-12 4 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.948287822311 6.98D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 12
Orbital occupations : 4 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.12289509 -2.39659022 -1.40919540 -0.53028018 -0.00006355
0.04885532 0.05994304 0.13703152 0.17117656 0.18792845
0.22205709 0.35129962 0.43364887 0.45329118 0.46534244
0.50905945 0.62336281 0.73611956 0.82191419 0.92127321
1.00528903 1.11538075 1.21778839 1.25578544
2 B1 -0.51354777 0.03404460 0.11617162 0.19882935 0.31005167
0.46327800 0.49515990 0.58586129 0.67519271 0.94082948
1.09014318 1.25538662 1.36441294 1.36997702 1.48066968
1.56157516 1.94460714 2.53278922 3.10317835 4.38901530
4.77666995
3 B2 -0.51354777 0.03404460 0.11617162 0.19882935 0.31005167
0.46327800 0.49515990 0.58586129 0.67519271 0.94082948
1.09014318 1.25538662 1.36441294 1.36997702 1.48066968
1.56157516 1.94460714 2.53278922 3.10317835 4.38901530
4.77666995
4 A2 0.17117656 0.46534244 0.50905945 1.00528903 1.21778839
1.25578544 1.33651817 1.99541293 2.31620282 4.84121151
5.88158383 12.09484695 12.10034177 15.22076967 15.54591439
31.84506710
E(LUMO) : -0.00006355 au (symmetry 1)
- E(HOMO) : -0.51354777 au (symmetry 3)
------------------------------------------
gap : 0.51348422 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.336 0.859
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.948287822311
@ Nuclear repulsion: 11.250000000000
@ Electronic energy: -118.198287822311
@ Final gradient norm: 0.000000698246
Date and time (Linux) : Wed Jan 22 22:21:07 2020
Host name : nazare078.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.0000 0.9948 -0.1060 0.0384 0.0042 0.0383 0.0475
2 Li :s 0.0001 0.0222 0.0912 -0.1912 0.1027 0.0836 -0.0528
3 Li :s 0.0003 0.0347 0.0915 -0.1455 10.3485 13.2134 35.8016
4 Li :s 0.0005 -0.0386 -0.0118 0.0622 -18.3570 -24.5897 -63.2216
5 Li :s -0.0000 0.0016 0.0007 -0.0032 2.6798 2.8270 6.2158
6 Li :pz -0.0000 -0.0175 0.0575 -0.1239 -0.0215 0.0047 0.0319
7 Li :pz 0.0004 -0.0248 -0.0422 -0.0236 -0.0101 -0.9260 0.4147
8 Li :pz -0.0000 0.0007 0.0016 0.0222 0.0120 -0.9587 0.9619
9 Li :pz 0.0000 -0.0002 -0.0003 -0.0010 -0.4653 1.3435 -0.6863
10 Li :dxx 0.0000 -0.0007 -0.0031 0.0099 -0.0325 0.0205 -0.0792
11 Li :dyy 0.0000 -0.0007 -0.0031 0.0099 -0.0325 0.0205 -0.0792
12 Li :dzz -0.0000 -0.0072 0.0124 -0.0215 0.0179 -0.2845 0.0371
13 Li :dxx -0.0001 -0.0050 -0.0130 0.0155 0.1494 0.0716 0.3285
14 Li :dyy -0.0001 -0.0050 -0.0130 0.0155 0.1494 0.0716 0.3285
15 Li :dzz 0.0001 -0.0050 -0.0186 0.0070 -0.0013 0.6990 0.1720
16 Li :dxx -0.0001 0.0049 0.0001 -0.0075 1.9888 2.7848 6.9214
17 Li :dyy -0.0001 0.0049 0.0001 -0.0075 1.9888 2.7848 6.9214
18 Li :dzz -0.0001 0.0055 0.0031 0.0116 2.0481 2.5795 6.9008
19 Li :fxxz 0.0000 0.0021 0.0052 0.0018 -0.0065 0.0614 -0.0263
20 Li :fyyz 0.0000 0.0021 0.0052 0.0018 -0.0065 0.0614 -0.0263
21 Li :fzzz -0.0000 -0.0006 0.0114 -0.0115 0.0052 -0.0277 0.0237
22 Li :fxxz -0.0000 0.0014 0.0035 -0.0013 -0.0131 0.1288 -0.0671
23 Li :fyyz -0.0000 0.0014 0.0035 -0.0013 -0.0131 0.1288 -0.0671
24 Li :fzzz -0.0000 0.0019 0.0047 0.0030 -0.0172 0.1431 -0.0800
25 Li :g500 0.0000 0.0004 0.0003 -0.0001 -0.0073 0.0079 -0.0137
26 Li :g500 0.0000 0.0007 0.0005 -0.0002 -0.0146 0.0159 -0.0273
27 Li :g500 0.0000 0.0006 0.0015 0.0005 -0.0030 -0.0406 -0.0131
28 Li :g500 0.0000 0.0004 0.0003 -0.0001 -0.0073 0.0079 -0.0137
29 Li :g500 0.0000 0.0006 0.0015 0.0005 -0.0030 -0.0406 -0.0131
30 Li :g500 0.0000 -0.0002 0.0026 -0.0014 0.0065 -0.0636 0.0096
31 F :s 1.0018 -0.0015 -0.0082 -0.0014 0.0008 -0.0023 0.0025
32 F :s 0.0074 0.0765 0.9387 0.0479 -0.0203 -0.0463 0.0345
33 F :s 0.0002 -0.0021 0.0025 0.0169 -0.0124 0.0318 -0.0324
34 F :s -0.0025 -0.0002 -0.0057 -0.0069 -0.0221 0.0202 -0.0368
35 F :s -0.0043 0.0228 -0.0472 0.0805 0.0237 0.6421 -0.1730
36 F :pz -0.0011 -0.0447 -0.0432 0.9569 0.0002 -0.0280 -0.0013
37 F :pz 0.0005 0.0033 0.0043 0.0042 -0.0118 0.0867 -0.0490
38 F :pz 0.0003 -0.0119 -0.0105 -0.0664 0.0519 -0.3687 0.2072
39 F :pz 0.0005 -0.0006 0.0119 0.0262 -0.0037 -0.1903 0.0726
46 F :dxx 0.0003 -0.0012 0.0036 0.0108 -0.0124 0.0258 -0.0313
47 F :dyy 0.0003 -0.0012 0.0036 0.0108 -0.0124 0.0258 -0.0313
48 F :dzz 0.0003 0.0036 0.0118 0.0001 -0.0130 0.0424 -0.0338
52 F :fxxz 0.0000 0.0014 0.0009 0.0060 -0.0052 0.0348 -0.0196
53 F :fyyz 0.0000 0.0014 0.0009 0.0060 -0.0052 0.0348 -0.0196
54 F :fzzz 0.0000 0.0003 -0.0006 0.0090 -0.0049 0.0339 -0.0195
Orbital 8 9 10 11 12 13 14
1 Li :s -0.0592 -0.0000 0.0523 -0.0179 0.1041 0.0759 0.2474
2 Li :s -0.0980 -0.0000 0.2571 0.0633 0.0640 -0.0610 0.5396
3 Li :s -26.2274 -0.0000 61.5171 3.2686 45.7066 39.7915 -41.8778
4 Li :s 49.9428 0.0000-103.3832 -7.2643 -88.2150 -75.0768 55.5508
5 Li :s -3.6535 -0.0000 6.6526 0.2882 4.3888 3.4879 -2.7186
6 Li :pz -0.0067 -0.0000 -0.0526 0.0023 0.0856 0.0184 -0.0443
7 Li :pz 3.1204 0.0000 1.3609 -1.3002 -6.6507 -3.9300 -13.1372
8 Li :pz 1.9270 0.0000 0.8958 2.2883 -2.0031 0.7926 -1.6460
9 Li :pz -0.9378 -0.0000 -0.3423 -0.8262 0.5744 -0.2379 0.4341
10 Li :dxx 0.1363 0.4119 0.0057 -0.2897 -0.0570 0.3667 -0.1170
11 Li :dyy 0.1363 -0.4119 0.0057 -0.2897 -0.0570 0.3667 -0.1170
12 Li :dzz 0.2781 0.0000 0.0645 0.5743 -0.5911 -0.7533 -2.2135
13 Li :dxx -1.1128 -1.8494 -0.1786 1.3346 1.3962 -1.3833 1.9577
14 Li :dyy -1.1128 1.8494 -0.1786 1.3346 1.3962 -1.3833 1.9577
15 Li :dzz 0.1875 0.0000 0.6701 -2.1991 -0.7362 2.3772 3.9917
16 Li :dxx -5.4418 0.9127 12.1804 0.5017 10.7673 9.8299 -6.7608
17 Li :dyy -5.4418 -0.9127 12.1804 0.5017 10.7673 9.8299 -6.7608
18 Li :dzz -6.3432 -0.0000 11.6434 1.8355 11.5048 8.9706 -6.9457
19 Li :fxxz -0.1546 0.0137 -0.0757 -0.0665 0.3271 -0.0116 0.3804
20 Li :fyyz -0.1546 -0.0137 -0.0757 -0.0665 0.3271 -0.0116 0.3804
21 Li :fzzz 0.0431 -0.0000 0.0434 0.0660 -0.1127 -0.0179 -0.2545
22 Li :fxxz -0.3845 -0.0397 -0.2344 0.0132 0.8658 0.4948 1.7237
23 Li :fyyz -0.3845 0.0397 -0.2344 0.0132 0.8658 0.4948 1.7237
24 Li :fzzz -0.3488 -0.0000 -0.2058 -0.2307 0.7803 -0.1489 0.9179
25 Li :g500 0.0475 0.1406 0.0238 -0.0897 -0.0313 0.1474 -0.0454
26 Li :g500 0.0951 -0.0000 0.0475 -0.1793 -0.0626 0.2949 -0.0907
27 Li :g500 0.0339 0.1411 0.0044 0.0498 0.0024 -0.0851 -0.4641
28 Li :g500 0.0475 -0.1406 0.0238 -0.0897 -0.0313 0.1474 -0.0454
29 Li :g500 0.0339 -0.1411 0.0044 0.0498 0.0024 -0.0851 -0.4641
30 Li :g500 0.0193 -0.0000 0.0032 0.1541 -0.0408 -0.2694 -0.5763
31 F :s -0.0034 -0.0000 0.0003 0.0185 0.0059 0.0264 0.0255
32 F :s -0.0829 -0.0000 -0.0118 -0.0403 -0.1062 0.1619 0.0589
33 F :s 0.0309 0.0000 -0.0074 -0.2663 -0.0781 -0.3412 -0.3247
34 F :s 0.1861 -0.0000 0.0610 -0.5695 -0.4564 -0.8224 -1.2122
35 F :s -3.1544 0.0000 -1.5545 2.7612 7.0027 6.8314 15.4216
36 F :pz 0.0379 0.0000 0.0615 -0.0993 0.0165 -0.0271 0.1103
37 F :pz -0.1697 -0.0000 -0.0923 -0.2048 0.3458 -0.0738 0.4189
38 F :pz 0.6968 0.0000 0.3823 0.8929 -1.4336 0.3002 -1.7735
39 F :pz 0.7602 -0.0000 0.4006 -0.5193 -1.7198 -1.0695 -3.1621
42 F :dzz 0.0017 -0.0000 -0.0002 -0.0075 -0.0045 -0.0089 -0.0109
43 F :dxx 0.0038 0.0002 0.0001 -0.0200 -0.0080 -0.0245 -0.0240
44 F :dyy 0.0038 -0.0002 0.0001 -0.0200 -0.0080 -0.0245 -0.0240
45 F :dzz -0.0009 -0.0000 -0.0019 -0.0191 -0.0005 -0.0272 -0.0238
46 F :dxx 0.0690 0.0006 0.0093 -0.2916 -0.1535 -0.3772 -0.4381
47 F :dyy 0.0690 -0.0006 0.0093 -0.2916 -0.1535 -0.3772 -0.4381
48 F :dzz 0.0014 -0.0000 -0.0161 -0.2923 -0.0301 -0.4004 -0.3595
52 F :fxxz -0.0630 0.0001 -0.0354 -0.0875 0.1289 -0.0239 0.1669
53 F :fyyz -0.0630 -0.0001 -0.0354 -0.0875 0.1289 -0.0239 0.1669
54 F :fzzz -0.0603 -0.0000 -0.0336 -0.0864 0.1256 -0.0268 0.1608
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.0534 -0.0053 -0.0483 -0.0015 0.0883 -0.0035 0.0000
2 Li :px -0.0379 -0.1653 0.3844 0.3117 1.5802 0.0192 -0.0000
3 Li :px -0.0252 0.6361 -2.1910 -1.1717 -2.5308 0.1275 -0.0000
4 Li :px 0.0035 -1.3378 1.2389 0.4625 0.8448 -0.0429 -0.0000
5 Li :dxz -0.0269 0.0957 0.2184 -0.8970 0.4386 0.9669 0.0000
6 Li :dxz 0.0025 -0.3998 -0.9722 3.9969 -2.1916 -4.4701 0.0000
7 Li :dxz -0.0241 0.2014 0.6114 -1.7756 0.5980 1.0863 -0.0000
8 Li :fxxx 0.0002 0.0098 -0.0305 -0.0059 -0.0767 0.0794 -0.0831
9 Li :fxyy 0.0002 0.0098 -0.0305 -0.0059 -0.0767 0.0794 0.2492
10 Li :fxzz -0.0095 0.0150 -0.0348 -0.0699 -0.0780 -0.2094 0.0000
11 Li :fxxx -0.0006 -0.0267 0.0748 0.0267 0.2138 -0.1998 0.2637
12 Li :fxyy -0.0006 -0.0267 0.0748 0.0267 0.2138 -0.1998 -0.7912
13 Li :fxzz -0.0019 -0.0299 0.0683 0.1794 0.1764 0.8501 -0.0000
14 Li :g500 -0.0000 0.0306 0.0753 -0.3001 0.1613 0.3662 -0.0066
15 Li :g500 -0.0000 0.0306 0.0753 -0.3001 0.1613 0.3662 0.0198
16 Li :g500 -0.0022 0.0320 0.0730 -0.3033 0.1568 0.3745 -0.0000
17 F :px -0.9103 0.0550 0.1052 0.1565 -0.1667 0.0403 0.0000
18 F :px 0.0064 0.0091 -0.0072 -0.0527 -0.0202 -0.1700 -0.0000
19 F :px 0.0080 -0.0410 0.0318 0.2151 0.0951 0.7120 -0.0000
20 F :px -0.0381 0.0180 0.0289 -0.0611 -0.0647 -0.7624 0.0000
23 F :dxz 0.0136 0.0033 -0.0052 -0.0263 -0.0198 -0.0527 0.0000
27 F :fxxx -0.0014 0.0041 -0.0030 -0.0206 -0.0099 -0.0701 0.0008
28 F :fxyy -0.0014 0.0041 -0.0030 -0.0206 -0.0099 -0.0701 -0.0024
29 F :fxzz -0.0046 0.0047 -0.0027 -0.0211 -0.0101 -0.0599 -0.0000
Orbital 8 9 10 11
1 Li :px 0.0216 -0.3340 -0.0145 -0.0989
2 Li :px -1.1958 -0.4119 2.8688 1.7913
3 Li :px 0.9084 -2.1527 -0.1795 -0.1210
4 Li :px -0.2401 0.5826 0.0390 0.0235
5 Li :dxz 1.9039 0.5571 1.5298 -2.3177
6 Li :dxz -8.8485 -2.6397 -3.1966 10.5376
7 Li :dxz 1.3348 0.3134 0.8206 -1.0078
8 Li :fxxx -0.0166 -0.1713 -0.0836 -0.1447
9 Li :fxyy -0.0166 -0.1713 -0.0836 -0.1447
10 Li :fxzz 0.2632 -0.1771 0.2311 0.5608
11 Li :fxxx 0.0598 0.5279 -0.2178 -0.0611
12 Li :fxyy 0.0598 0.5279 -0.2178 -0.0611
13 Li :fxzz -0.9541 0.2404 0.6660 0.1450
14 Li :g500 0.6247 0.1990 0.4751 -0.8818
15 Li :g500 0.6247 0.1990 0.4751 -0.8818
16 Li :g500 0.6176 0.1749 0.5834 -0.8337
17 F :px 0.3004 0.1314 0.1824 0.3504
18 F :px 0.3663 0.0457 -0.6070 -0.5007
19 F :px -1.5568 -0.1938 2.7258 2.2806
20 F :px 1.7758 0.7402 -4.7367 -3.2159
22 F :dxz 0.0040 0.0028 0.0038 0.0233
23 F :dxz 0.0384 -0.0238 0.1528 0.2422
24 F :fxxx 0.0048 0.0007 -0.0107 -0.0101
25 F :fxyy 0.0048 0.0007 -0.0107 -0.0101
26 F :fxzz 0.0051 0.0009 -0.0114 -0.0071
27 F :fxxx 0.1547 0.0210 -0.2756 -0.2273
28 F :fxyy 0.1547 0.0210 -0.2756 -0.2273
29 F :fxzz 0.1547 0.0170 -0.2732 -0.2456
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.0534 -0.0053 -0.0483 -0.0015 0.0883 -0.0035 0.0000
2 Li :py -0.0379 -0.1653 0.3844 0.3117 1.5802 0.0192 -0.0000
3 Li :py -0.0252 0.6361 -2.1910 -1.1717 -2.5308 0.1275 -0.0000
4 Li :py 0.0035 -1.3378 1.2389 0.4625 0.8448 -0.0429 -0.0000
5 Li :dyz -0.0269 0.0957 0.2184 -0.8970 0.4386 0.9669 0.0000
6 Li :dyz 0.0025 -0.3998 -0.9722 3.9969 -2.1916 -4.4701 0.0000
7 Li :dyz -0.0241 0.2014 0.6114 -1.7756 0.5980 1.0863 -0.0000
8 Li :fxxy 0.0002 0.0098 -0.0305 -0.0059 -0.0767 0.0794 0.2492
9 Li :fyyy 0.0002 0.0098 -0.0305 -0.0059 -0.0767 0.0794 -0.0831
10 Li :fyzz -0.0095 0.0150 -0.0348 -0.0699 -0.0780 -0.2094 0.0000
11 Li :fxxy -0.0006 -0.0267 0.0748 0.0267 0.2138 -0.1998 -0.7912
12 Li :fyyy -0.0006 -0.0267 0.0748 0.0267 0.2138 -0.1998 0.2637
13 Li :fyzz -0.0019 -0.0299 0.0683 0.1794 0.1764 0.8501 0.0000
14 Li :g500 -0.0000 0.0306 0.0753 -0.3001 0.1613 0.3662 0.0198
15 Li :g500 -0.0000 0.0306 0.0753 -0.3001 0.1613 0.3662 -0.0066
16 Li :g500 -0.0022 0.0320 0.0730 -0.3033 0.1568 0.3745 -0.0000
17 F :py -0.9103 0.0550 0.1052 0.1565 -0.1667 0.0403 0.0000
18 F :py 0.0064 0.0091 -0.0072 -0.0527 -0.0202 -0.1700 -0.0000
19 F :py 0.0080 -0.0410 0.0318 0.2151 0.0951 0.7120 0.0000
20 F :py -0.0381 0.0180 0.0289 -0.0611 -0.0647 -0.7624 0.0000
23 F :dyz 0.0136 0.0033 -0.0052 -0.0263 -0.0198 -0.0527 0.0000
27 F :fxxy -0.0014 0.0041 -0.0030 -0.0206 -0.0099 -0.0701 -0.0024
28 F :fyyy -0.0014 0.0041 -0.0030 -0.0206 -0.0099 -0.0701 0.0008
29 F :fyzz -0.0046 0.0047 -0.0027 -0.0211 -0.0101 -0.0599 -0.0000
Orbital 8 9 10 11
1 Li :py 0.0216 -0.3340 -0.0145 -0.0989
2 Li :py -1.1958 -0.4119 2.8688 1.7913
3 Li :py 0.9084 -2.1527 -0.1795 -0.1210
4 Li :py -0.2401 0.5826 0.0390 0.0235
5 Li :dyz 1.9039 0.5571 1.5298 -2.3177
6 Li :dyz -8.8485 -2.6397 -3.1966 10.5376
7 Li :dyz 1.3348 0.3134 0.8206 -1.0078
8 Li :fxxy -0.0166 -0.1713 -0.0836 -0.1447
9 Li :fyyy -0.0166 -0.1713 -0.0836 -0.1447
10 Li :fyzz 0.2632 -0.1771 0.2311 0.5608
11 Li :fxxy 0.0598 0.5279 -0.2178 -0.0611
12 Li :fyyy 0.0598 0.5279 -0.2178 -0.0611
13 Li :fyzz -0.9541 0.2404 0.6660 0.1450
14 Li :g500 0.6247 0.1990 0.4751 -0.8818
15 Li :g500 0.6247 0.1990 0.4751 -0.8818
16 Li :g500 0.6176 0.1749 0.5834 -0.8337
17 F :py 0.3004 0.1314 0.1824 0.3504
18 F :py 0.3663 0.0457 -0.6070 -0.5007
19 F :py -1.5568 -0.1938 2.7258 2.2806
20 F :py 1.7758 0.7402 -4.7367 -3.2159
22 F :dyz 0.0040 0.0028 0.0038 0.0233
23 F :dyz 0.0384 -0.0238 0.1528 0.2422
24 F :fxxy 0.0048 0.0007 -0.0107 -0.0101
25 F :fyyy 0.0048 0.0007 -0.0107 -0.0101
26 F :fyzz 0.0051 0.0009 -0.0114 -0.0071
27 F :fxxy 0.1547 0.0210 -0.2756 -0.2273
28 F :fyyy 0.1547 0.0210 -0.2756 -0.2273
29 F :fyzz 0.1547 0.0170 -0.2732 -0.2456
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy 0.8237 -1.6993 -0.8225 -3.0826 -0.0982 -0.0000 0.1612
2 Li :dxy -3.6987 7.8439 3.8333 11.5147 0.5145 0.0000 -0.5271
3 Li :dxy 1.8253 -1.6498 -0.7462 -1.4371 -0.0629 -0.0000 0.0564
4 Li :fxyz 0.0274 0.1720 -0.3843 0.1027 0.1239 0.0000 1.5805
5 Li :fxyz -0.0794 -0.5990 1.1417 -0.0489 -0.0107 -0.0000 -1.0327
6 Li :g500 0.2812 -0.5940 -0.2822 -1.0729 -0.1635 -0.2887 0.0542
7 Li :g500 0.2812 -0.5940 -0.2822 -1.0729 -0.1635 0.2887 0.0542
8 Li :g500 0.2822 -0.5788 -0.3210 -1.1060 0.6471 -0.0000 0.0184
9 F :dxy 0.0005 0.0008 0.0008 -0.0025 0.0119 -0.0000 0.0079
11 F :dxy 0.0013 -0.0014 0.0448 -0.0063 -0.1556 0.0000 0.0321
13 F :fxyz 0.0003 0.0067 -0.0145 0.0051 0.0381 0.0000 0.0257
Orbital 8 9 10
1 Li :dxy -0.8322 -0.3679 0.1873
2 Li :dxy 9.8838 0.1013 0.3962
3 Li :dxy -0.9523 0.0050 -0.0284
4 Li :fxyz -0.0738 -0.8692 0.3512
5 Li :fxyz 0.0167 0.2005 -0.2209
6 Li :g500 -1.0883 0.0444 -0.0625
7 Li :g500 -1.0883 0.0444 -0.0625
8 Li :g500 -1.1288 -0.4478 -0.0066
9 F :dxy 0.0005 -0.0029 -0.0388
10 F :dxy 0.0126 0.1565 -0.0269
11 F :dxy 0.1088 1.5189 -0.0370
12 F :fxyz -0.0013 0.0008 -0.0918
13 F :fxyz -0.0024 0.0067 1.0552
14 F :g500 -0.0021 -0.0319 -0.0259
15 F :g500 -0.0021 -0.0319 -0.0259
16 F :g500 -0.0024 -0.0308 -0.0282
Total CPU time used in SIRIUS : 2.44 seconds
Total wall time used in SIRIUS : 0.88 seconds
Date and time (Linux) : Wed Jan 22 22:21:07 2020
Host name : nazare078.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 *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 286
Number of t2 amplitudes : 87654
Total number of amplitudes in ccsd : 87940
Iter. 1: Coupled cluster MP2 energy : -107.3184294108234695
Iter. 1: Coupled cluster CC2 energy : -107.3183181662510037
Iter. 2: Coupled cluster CC2 energy : -107.3212477963907787
Iter. 3: Coupled cluster CC2 energy : -107.3221338588285221
Iter. 4: Coupled cluster CC2 energy : -107.3219895250884974
Iter. 5: Coupled cluster CC2 energy : -107.3219759336519559
Iter. 6: Coupled cluster CC2 energy : -107.3219937963803687
Iter. 7: Coupled cluster CC2 energy : -107.3219960129044068
Iter. 8: Coupled cluster CC2 energy : -107.3219951506849554
Iter. 9: Coupled cluster CC2 energy : -107.3219950771860312
Iter. 10: Coupled cluster CC2 energy : -107.3219950252893966
Iter. 11: Coupled cluster CC2 energy : -107.3219949985640085
Iter. 12: Coupled cluster CC2 energy : -107.3219950082612257
CC2 energy converged to within 0.10D-07 is -107.321995008261
Final 2-norm of the CC vector function: 5.01087624D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9482878223
Total MP2 energy: -107.3184294108
Total CC2 energy: -107.3219950083
+--------------------------------------------+
! 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: 87940
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.169
Start vector guessed from diagonal
... selected element no.256
Start vector guessed from diagonal
... selected element no.225
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2439498546 6.6382132223
2 0.3237057936 8.8084827209
3 0.3240747913 8.8185236596
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.078045153631933
@@ 1 2 -106.998289214650015
@@ 1 3 -106.997920216931647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5015 %
Double Excitation Contribution : 7.4985 %
||T1||/||T2|| : 3.5123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.789790 |
| 1 1 | 3 4 | 171 | | -0.455588 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.054796 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.059251 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.054796 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.059251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9189
Printed all single excitations greater than 0.192355
Printed all double excitations greater than 0.054767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9633 %
Double Excitation Contribution : 7.0367 %
||T1||/||T2|| : 3.6347
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 | 225 | | 0.572346 |
| 2 2 | 2 1 | 226 | | 0.328685 |
| 3 3 | 1 1 | 256 | | -0.572346 |
| 3 3 | 2 1 | 257 | | -0.328685 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | -0.053943 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.053943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9365
Printed all single excitations greater than 0.192835
Printed all double excitations greater than 0.053054
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4539 %
Double Excitation Contribution : 7.5461 %
||T1||/||T2|| : 3.5003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | -0.834117 |
| 1 1 | 4 4 | 172 | | -0.318671 |
| 1 1 | 7 4 | 175 | | -0.215691 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.057383 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | 25821 | 0.061651 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | 0.065506 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | 33323 | 0.061651 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | 0.065506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9291
Printed all single excitations greater than 0.192306
Printed all double excitations greater than 0.054940
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 175594
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.169
Start vector guessed from diagonal
... selected element no.256
Start vector guessed from diagonal
... selected element no.225
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2432325886 6.6186954204
2 0.3176284384 8.6431094743
3 0.3218974011 8.7592738576
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.078762419673453
@@ 1 2 -107.004366569824469
@@ 1 3 -107.000097607159617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9792 %
Double Excitation Contribution (+/-): 1.0995 % / 1.9213 %
||T1||/||T2|| : 5.6660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.803883 |
| 1 1 | 3 4 | 171 | | -0.466423 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | 0.006986 |
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.009455 |
| 1 1 1 1 | 24 1 4 3 | 192 113 | (+) 18449 | -0.007836 |
| 1 1 1 1 | 25 1 4 3 | 193 113 | (+) 18641 | -0.007149 |
| 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | 0.008072 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009220 |
| 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.009186 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.011130 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.012135 |
| 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | 0.007944 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.010072 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.022818 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.010069 |
| 1 1 1 1 | 10 1 4 4 | 178 169 | (-) 15922 | 0.017957 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.021569 |
| 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | 0.007792 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.020149 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.018250 |
| 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | 0.013952 |
| 1 1 1 1 | 23 1 4 4 | 191 169 | (-) 18314 | -0.007562 |
| 1 1 1 1 | 25 1 4 4 | 193 169 | (-) 18697 | -0.007986 |
| 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | -0.011527 |
| 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | -0.008129 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.011843 |
| 1 1 1 1 | 10 3 4 4 | 178 171 | (-) 15924 | -0.009380 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.011822 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.011520 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.009711 |
| 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | -0.008519 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.013541 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.015688 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | -0.022125 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | -0.025627 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.025296 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.027845 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.024522 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.027689 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.027353 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.030125 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.011525 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.012389 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | -0.009190 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | -0.009520 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.016823 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.017907 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | 0.009165 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.009638 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.011258 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.012842 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | 0.007742 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | 0.007406 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | (+) 29330 | 0.007420 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | 0.008364 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.008406 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.011723 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.014366 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.013112 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.014632 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.013963 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.016338 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.014759 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.016350 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.007370 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.007967 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.009561 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.010146 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.007330 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.007089 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.013541 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.015688 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | -0.022125 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | -0.025627 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.025296 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.027845 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.024522 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.027689 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.027353 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.030125 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.011525 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.012389 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | -0.009190 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | -0.009520 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.016823 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.017907 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | 0.009165 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.009638 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.011258 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.012842 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | 0.007742 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | 0.007406 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | (+) 37297 | 0.007420 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | 0.008364 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.008406 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.011723 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.014366 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.013112 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.014632 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.013963 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.016338 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.014759 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.016350 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.007370 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.007967 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.009561 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.010146 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.007330 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.007089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.196956
Printed all double excitations greater than 0.006952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6353 %
Double Excitation Contribution (+/-): 0.9444 % / 1.4203 %
||T1||/||T2|| : 6.4256
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 | 225 | | 0.546207 |
| 2 2 | 2 1 | 226 | | 0.350144 |
| 3 3 | 1 1 | 256 | | 0.546207 |
| 3 3 | 2 1 | 257 | | 0.350144 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | 0.007092 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | (+) 25336 | 0.006402 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | (-) 25336 | -0.006726 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (+) 25370 | -0.006680 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | -0.006438 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.006395 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.013261 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.013206 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | -0.007582 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.006180 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | (+) 25378 | 0.010365 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | (-) 25378 | -0.010843 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | -0.010962 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.011817 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | (+) 25606 | -0.006327 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | (-) 25606 | 0.006781 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.010412 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.010965 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.006341 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.006662 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.010275 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.010868 |
| 2 1 2 1 | 1 22 1 4 | 225 190 | (+) 25390 | 0.006502 |
| 2 1 2 1 | 1 22 1 4 | 225 190 | (-) 25390 | -0.006922 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | 0.007092 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | (+) 32776 | 0.006402 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | (-) 32776 | -0.006726 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (+) 32810 | -0.006680 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | -0.006438 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.006395 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.013261 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.013206 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | -0.007582 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | 0.006180 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | (+) 32818 | 0.010365 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | (-) 32818 | -0.010843 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | -0.010962 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.011817 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | (+) 33077 | -0.006327 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | (-) 33077 | 0.006781 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.010412 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.010965 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.006341 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.006662 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.010275 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.010868 |
| 3 1 3 1 | 1 22 1 4 | 256 190 | (+) 32830 | 0.006502 |
| 3 1 3 1 | 1 22 1 4 | 256 190 | (-) 32830 | -0.006922 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.012209 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.019777 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.018084 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.022636 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | -0.008334 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.008902 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.013454 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.007167 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.008148 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | 0.006611 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.008634 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.009359 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.013079 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | -0.008386 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.019352 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.020458 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.010587 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.019267 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.017182 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.016829 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.015609 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.018163 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.019729 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | (+) 34678 | -0.006507 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | (-) 34678 | -0.007100 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.006922 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.007648 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.010435 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.011713 |
| 3 2 3 2 | 13 1 1 1 | 268 225 | (-) 36003 | 0.006263 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (+) 36540 | 0.006715 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | 0.007420 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.020458 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.010587 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.017690 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.012040 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.007480 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.012109 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.008046 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.010148 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.011288 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | -0.007259 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.019267 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.017182 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.012040 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.007480 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.007112 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.016829 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.015609 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.012109 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.008046 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.006248 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.018163 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.019729 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.010148 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.011288 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | (+) 32872 | -0.006507 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | (-) 32872 | 0.007100 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | -0.006922 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.007648 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.010435 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.011713 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.007259 |
| 3 2 3 2 | 1 13 1 1 | 256 237 | (-) 32877 | -0.006263 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (+) 32879 | 0.006715 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.007420 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.012209 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.019777 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.018084 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.022636 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | -0.008334 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.008902 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.013454 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.007167 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.008148 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | 0.006611 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.008634 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.009359 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.013079 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.008386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9265
Printed all single excitations greater than 0.197621
Printed all double excitations greater than 0.006151
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4964 %
Double Excitation Contribution (+/-): 0.7403 % / 1.7633 %
||T1||/||T2|| : 6.2404
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 | 225 | | -0.575376 |
| 2 2 | 2 1 | 226 | | -0.344358 |
| 3 3 | 1 1 | 256 | | 0.575376 |
| 3 3 | 2 1 | 257 | | 0.344358 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 14 1 3 | 225 126 | (+) 25326 | 0.006362 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | -0.007534 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | (+) 25336 | -0.006774 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | (-) 25336 | 0.007115 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.013547 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.014794 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | 0.006567 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | -0.007176 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | (+) 25378 | -0.010819 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | (-) 25378 | 0.011585 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | 0.011709 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | -0.012551 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | (-) 25606 | -0.006742 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.011006 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.011628 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.006628 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.010831 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.011513 |
| 2 1 2 1 | 1 22 1 4 | 225 190 | (+) 25390 | -0.006912 |
| 2 1 2 1 | 1 22 1 4 | 225 190 | (-) 25390 | 0.007310 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | (+) 32766 | -0.006362 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | 0.007534 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | (+) 32776 | 0.006774 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | (-) 32776 | -0.007115 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.013547 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.014794 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | -0.006567 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | 0.007176 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | (+) 32818 | 0.010819 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | (-) 32818 | -0.011585 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | -0.011709 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.012551 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | (-) 33077 | 0.006742 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.011006 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.011628 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.006628 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.010831 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.011513 |
| 3 1 3 1 | 1 22 1 4 | 256 190 | (+) 32830 | 0.006912 |
| 3 1 3 1 | 1 22 1 4 | 256 190 | (-) 32830 | -0.007310 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.013416 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.021392 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.019417 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.024082 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | 0.008844 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.009439 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.014235 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | -0.007572 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.008597 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.006978 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.008951 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.009563 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.013125 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.008327 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | 0.022395 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.010849 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.023329 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.017369 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.021972 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.015603 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.019259 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.019696 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.020728 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | (+) 34678 | 0.006920 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | (-) 34678 | 0.007496 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.007444 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.007984 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | 0.011556 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.011941 |
| 3 2 3 2 | 13 1 1 1 | 268 225 | (-) 36003 | -0.006335 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (+) 36540 | -0.007525 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | -0.007463 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.010849 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.023329 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | 0.019436 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.007255 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.012845 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.007777 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.013140 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.010692 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.010827 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.006782 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.006469 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.017369 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.021972 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.007255 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.012845 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | 0.007256 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.015603 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.019259 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.007777 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.013140 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (-) 33639 | 0.006632 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.019696 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.020728 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.010692 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.010827 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | (+) 32872 | -0.006920 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | (-) 32872 | 0.007496 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | -0.007444 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.007984 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.011556 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.011941 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.006782 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.006469 |
| 3 2 3 2 | 1 13 1 1 | 256 237 | (-) 32877 | -0.006335 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (+) 32879 | 0.007525 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.007463 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.013416 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.021392 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.019417 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.024082 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | -0.008844 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.009439 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.014235 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.007572 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.008597 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | 0.006978 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.008951 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.009563 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.013125 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.008327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.197481
Printed all double excitations greater than 0.006329
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2559145200 6.9637883281
2 0.3131830997 8.5221456527
3 0.3358555463 9.1390943106
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.066080488282239
@@ 2 2 -107.008811908609587
@@ 2 3 -106.986139461919095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6586 %
Double Excitation Contribution : 7.3414 %
||T1||/||T2|| : 3.5527
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 | 125 | | 0.790200 |
| 1 2 | 3 1 | 127 | | -0.452117 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 15 1 4 | 18 183 | 35690 | -0.059170 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.061790 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.062311 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.063799 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | -0.055787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9204
Printed all single excitations greater than 0.192519
Printed all double excitations greater than 0.054190
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4913 %
Double Excitation Contribution : 7.5087 %
||T1||/||T2|| : 3.5097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.812431 |
| 2 1 | 2 4 | 95 | | 0.457999 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.059246 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.062855 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.060446 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.063439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.192345
Printed all double excitations greater than 0.054804
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7385 %
Double Excitation Contribution : 7.2615 %
||T1||/||T2|| : 3.5737
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 | 126 | | 0.838121 |
| 1 2 | 4 1 | 128 | | 0.331494 |
| 1 2 | 7 1 | 131 | | 0.217100 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 16 4 4 | 108 184 | 35976 | -0.056158 |
| 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | -0.071207 |
| 2 1 1 1 | 17 16 4 4 | 110 184 | 35978 | 0.057126 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | -0.071138 |
| 1 1 2 1 | 16 16 1 4 | 140 184 | 36008 | -0.060472 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | -0.062046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.192602
Printed all double excitations greater than 0.053894
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2551609848 6.9432835917
2 0.3121285727 8.4934505149
3 0.3340386186 9.0896531924
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.066834023502850
@@ 2 2 -107.009866435552823
@@ 2 3 -106.987956389636082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3848 %
Double Excitation Contribution (+/-): 0.8216 % / 1.7936 %
||T1||/||T2|| : 6.1024
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 | 125 | | 0.802890 |
| 1 2 | 3 1 | 127 | | -0.461817 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 4 4 | 107 182 | (-) 35583 | 0.007373 |
| 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | 0.008578 |
| 2 1 1 1 | 20 14 4 4 | 113 182 | (-) 35589 | 0.007747 |
| 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | 0.010657 |
| 2 1 1 1 | 31 14 4 4 | 124 182 | (-) 35600 | -0.009913 |
| 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.016493 |
| 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | 0.026726 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.030552 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.029315 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.032143 |
| 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | 0.013708 |
| 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | 0.012007 |
| 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | 0.019559 |
| 2 1 1 1 | 29 15 1 4 | 29 183 | (-) 35701 | -0.010468 |
| 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | -0.011833 |
| 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | -0.009344 |
| 2 1 1 1 | 3 15 2 4 | 34 183 | (-) 35706 | -0.006867 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.013278 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.015338 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | -0.021607 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | 0.024936 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.024607 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.026983 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.023772 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.026759 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.026209 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.028311 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | -0.011024 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | 0.012044 |
| 2 1 1 1 | 25 15 2 4 | 56 183 | (+) 35728 | -0.009262 |
| 2 1 1 1 | 25 15 2 4 | 56 183 | (-) 35728 | 0.010247 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | -0.015904 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | 0.017088 |
| 2 1 1 1 | 29 15 2 4 | 60 183 | (+) 35732 | 0.008575 |
| 2 1 1 1 | 29 15 2 4 | 60 183 | (-) 35732 | -0.009173 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (+) 35734 | 0.010393 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | -0.010846 |
| 2 1 1 1 | 2 15 3 4 | 64 183 | (+) 35736 | 0.007631 |
| 2 1 1 1 | 2 15 3 4 | 64 183 | (-) 35736 | -0.008180 |
| 2 1 1 1 | 3 15 3 4 | 65 183 | (+) 35737 | 0.006598 |
| 2 1 1 1 | 3 15 3 4 | 65 183 | (-) 35737 | -0.006673 |
| 2 1 1 1 | 16 16 4 4 | 109 184 | (-) 35977 | 0.006592 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.007357 |
| 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.008332 |
| 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | -0.014053 |
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.015777 |
| 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.016453 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | -0.017234 |
| 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | -0.008546 |
| 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | -0.011004 |
| 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.006734 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | 0.006615 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | -0.008123 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | 0.011301 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | -0.013864 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | 0.012562 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | -0.013988 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.013436 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.015721 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | 0.013969 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | -0.015184 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | 0.007062 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | -0.007756 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | 0.008967 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | -0.009611 |
| 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | -0.007693 |
| 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | -0.006880 |
| 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | 0.017474 |
| 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | -0.008805 |
| 2 1 1 1 | 3 25 1 4 | 3 193 | (+) 37635 | -0.008430 |
| 2 1 1 1 | 5 32 1 4 | 5 200 | (+) 39009 | 0.007053 |
| 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.016030 |
| 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | -0.008680 |
| 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | 0.008950 |
| 2 1 1 1 | 26 39 4 4 | 119 207 | (+) 40495 | -0.014141 |
| 2 1 1 1 | 28 39 4 4 | 121 207 | (+) 40497 | 0.007284 |
| 2 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | -0.010659 |
| 2 1 1 1 | 27 45 3 4 | 89 213 | (+) 41641 | 0.006639 |
| 2 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | -0.009432 |
| 2 1 1 1 | 8 54 2 4 | 39 222 | (+) 43355 | 0.008891 |
| 2 1 1 1 | 11 55 3 4 | 73 223 | (-) 43585 | -0.007036 |
| 1 1 2 1 | 38 14 1 4 | 162 182 | (-) 35638 | -0.007754 |
| 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | 0.019322 |
| 1 1 2 1 | 40 14 1 4 | 164 182 | (-) 35640 | -0.009370 |
| 1 1 2 1 | 42 14 1 4 | 166 182 | (-) 35642 | -0.014998 |
| 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.017282 |
| 1 1 2 1 | 46 14 1 4 | 170 182 | (-) 35646 | -0.006727 |
| 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | 0.016685 |
| 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | -0.015078 |
| 1 1 2 1 | 54 14 1 4 | 178 182 | (-) 35654 | -0.011197 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | (-) 36012 | 0.006670 |
| 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | -0.009804 |
| 1 1 2 1 | 26 17 1 4 | 150 185 | (-) 36214 | 0.007605 |
| 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | -0.009448 |
| 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | -0.009579 |
| 1 1 2 1 | 34 17 1 4 | 158 185 | (-) 36222 | 0.007777 |
| 1 1 2 1 | 38 17 1 4 | 162 185 | (-) 36226 | 0.006942 |
| 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | 0.007528 |
| 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | 0.015676 |
| 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | -0.008936 |
| 4 1 3 1 | 4 14 1 4 | 184 182 | (-) 35660 | 0.009329 |
| 4 1 3 1 | 6 14 1 4 | 186 182 | (-) 35662 | 0.007785 |
| 4 1 3 1 | 3 27 1 4 | 183 195 | (+) 38207 | -0.013987 |
| 4 1 3 1 | 5 27 1 4 | 185 195 | (+) 38209 | 0.007075 |
| 2 2 1 2 | 23 1 1 1 | 23 225 | (+) 43927 | 0.007281 |
| 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | 0.007036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.197368
Printed all double excitations greater than 0.006469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0546 %
Double Excitation Contribution (+/-): 1.0425 % / 1.9029 %
||T1||/||T2|| : 5.7403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.823058 |
| 2 1 | 2 4 | 95 | | 0.476815 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.008481 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.007328 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.009456 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.009671 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.009648 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.011263 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (+) 26734 | 0.008015 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.012488 |
| 2 1 1 1 | 17 25 3 3 | 79 137 | (+) 26735 | 0.007159 |
| 2 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | 0.008143 |
| 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.007681 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.010919 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.025127 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.009956 |
| 2 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.019607 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.022649 |
| 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | -0.007099 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.015007 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.016408 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.023617 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.025777 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.027553 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.029940 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.024619 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.026809 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.029025 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.031786 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.010413 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.011171 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.010499 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.010701 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.017148 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.018295 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.009257 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.009767 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.011382 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.013050 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | 0.008182 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | -0.007789 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.007418 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.008431 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.012163 |
| 2 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | -0.009617 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.011868 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.011281 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.010017 |
| 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.007987 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.013485 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.010706 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.014741 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.011346 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.015710 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.015742 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.016598 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.007143 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.010024 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.010049 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (+) 27123 | 0.006888 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007213 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.007462 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.008337 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.012534 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.013906 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.013511 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.014822 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.014066 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.015367 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.014968 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.016427 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.007087 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.009358 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.009964 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007207 |
| 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | 0.007270 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.020427 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.019729 |
| 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | -0.013364 |
| 1 1 2 1 | 9 25 1 3 | 133 137 | (-) 26789 | 0.007578 |
| 1 1 2 1 | 11 25 1 3 | 135 137 | (-) 26791 | 0.007391 |
| 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.011331 |
| 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.008676 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.015451 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | -0.016234 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | 0.025563 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.025865 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.030103 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.023298 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.026933 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.029588 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.032007 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | -0.010464 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | 0.011123 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | -0.010526 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | 0.010658 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.017547 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.018330 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | 0.009488 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | -0.009773 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.011709 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.013084 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | (+) 26839 | 0.008313 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | -0.007779 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | (+) 26840 | 0.007598 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | (-) 26840 | -0.008429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.197033
Printed all double excitations greater than 0.006865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3238 %
Double Excitation Contribution (+/-): 0.8456 % / 1.8306 %
||T1||/||T2|| : 6.0305
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 | 126 | | 0.839833 |
| 1 2 | 4 1 | 128 | | 0.353444 |
| 1 2 | 7 1 | 131 | | 0.241342 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 16 4 4 | 109 184 | (-) 35977 | 0.033357 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.034898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.197306
Printed all double excitations greater than 0.032718
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.141
Start vector guessed from diagonal
... selected element no.142
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2559145200 6.9637883281
2 0.3131830997 8.5221456527
3 0.3358555463 9.1390943106
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.066080488282225
@@ 3 2 -107.008811908609587
@@ 3 3 -106.986139461919095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6586 %
Double Excitation Contribution : 7.3414 %
||T1||/||T2|| : 3.5527
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 | 141 | | 0.790200 |
| 1 3 | 3 1 | 143 | | -0.452117 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | -0.055787 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | 40297 | -0.059170 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.061790 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.062311 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.063799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9204
Printed all single excitations greater than 0.192519
Printed all double excitations greater than 0.054190
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4913 %
Double Excitation Contribution : 7.5087 %
||T1||/||T2|| : 3.5097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.812431 |
| 3 1 | 2 4 | 95 | | 0.457999 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.060446 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.063439 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.059246 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.062855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.192345
Printed all double excitations greater than 0.054804
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7385 %
Double Excitation Contribution : 7.2615 %
||T1||/||T2|| : 3.5737
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 | 142 | | 0.838121 |
| 1 3 | 4 1 | 144 | | 0.331494 |
| 1 3 | 7 1 | 147 | | 0.217100 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 40 1 4 | 11 208 | 40583 | -0.056158 |
| 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | -0.071207 |
| 3 1 1 1 | 13 40 1 4 | 13 208 | 40585 | 0.057126 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | -0.071138 |
| 1 1 3 1 | 37 39 1 4 | 177 207 | 40553 | -0.060472 |
| 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | -0.062046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.192602
Printed all double excitations greater than 0.053894
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.141
Start vector guessed from diagonal
... selected element no.142
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2551609848 6.9432835917
2 0.3121285727 8.4934505149
3 0.3340386186 9.0896531924
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.066834023502835
@@ 3 2 -107.009866435552809
@@ 3 3 -106.987956389636082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3848 %
Double Excitation Contribution (+/-): 0.8216 % / 1.7936 %
||T1||/||T2|| : 6.1024
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 | 141 | | 0.802890 |
| 1 3 | 3 1 | 143 | | -0.461817 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | 0.007036 |
| 3 1 1 1 | 3 38 2 4 | 34 206 | (-) 40214 | -0.007754 |
| 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | 0.019322 |
| 3 1 1 1 | 5 38 2 4 | 36 206 | (-) 40216 | -0.009370 |
| 3 1 1 1 | 7 38 2 4 | 38 206 | (-) 40218 | -0.014998 |
| 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.017282 |
| 3 1 1 1 | 11 38 2 4 | 42 206 | (-) 40222 | -0.006727 |
| 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | 0.016685 |
| 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | -0.015078 |
| 3 1 1 1 | 19 38 2 4 | 50 206 | (-) 40230 | -0.011197 |
| 3 1 1 1 | 25 38 2 4 | 56 206 | (-) 40236 | 0.009329 |
| 3 1 1 1 | 27 38 2 4 | 58 206 | (-) 40238 | 0.007785 |
| 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.015338 |
| 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | 0.024936 |
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.026983 |
| 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.026759 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.028311 |
| 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | 0.012044 |
| 3 1 1 1 | 31 38 3 4 | 93 206 | (-) 40273 | 0.010247 |
| 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | 0.017088 |
| 3 1 1 1 | 4 38 4 4 | 97 206 | (-) 40277 | -0.009173 |
| 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | -0.010846 |
| 3 1 1 1 | 8 38 4 4 | 101 206 | (-) 40281 | -0.008180 |
| 3 1 1 1 | 9 38 4 4 | 102 206 | (-) 40282 | -0.006673 |
| 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.016493 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | 0.026726 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.030552 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.029315 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.032143 |
| 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | 0.013708 |
| 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | 0.012007 |
| 3 1 1 1 | 12 40 1 4 | 12 208 | (-) 40584 | 0.006592 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.007357 |
| 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | -0.009804 |
| 3 1 1 1 | 22 41 1 4 | 22 209 | (-) 40790 | 0.007605 |
| 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | -0.009448 |
| 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | -0.009579 |
| 3 1 1 1 | 30 41 1 4 | 30 209 | (-) 40798 | 0.007777 |
| 3 1 1 1 | 3 41 2 4 | 34 209 | (-) 40802 | 0.006942 |
| 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | -0.008123 |
| 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | -0.013864 |
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | -0.013988 |
| 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.015721 |
| 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | -0.015184 |
| 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | -0.007756 |
| 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | -0.009611 |
| 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.008332 |
| 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | -0.014053 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.015777 |
| 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.016453 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | -0.017234 |
| 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | -0.008546 |
| 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | -0.011004 |
| 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.006734 |
| 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | -0.007693 |
| 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.007528 |
| 3 1 1 1 | 9 48 3 4 | 71 216 | (+) 42211 | -0.008430 |
| 3 1 1 1 | 24 51 2 4 | 55 219 | (+) 42783 | -0.013987 |
| 3 1 1 1 | 26 51 2 4 | 57 219 | (+) 42785 | 0.007075 |
| 3 1 1 1 | 11 55 3 4 | 73 223 | (+) 43585 | 0.007053 |
| 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | 0.019559 |
| 4 1 2 1 | 4 38 1 4 | 128 206 | (-) 40308 | -0.010468 |
| 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | -0.011833 |
| 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | -0.009344 |
| 4 1 2 1 | 9 38 1 4 | 133 206 | (-) 40313 | -0.006867 |
| 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.016030 |
| 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | -0.008680 |
| 1 1 3 1 | 35 37 1 4 | 175 205 | (-) 40159 | 0.007373 |
| 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | 0.008578 |
| 1 1 3 1 | 41 37 1 4 | 181 205 | (-) 40165 | 0.007747 |
| 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | 0.010657 |
| 1 1 3 1 | 52 37 1 4 | 192 205 | (-) 40176 | -0.009913 |
| 1 1 3 1 | 41 39 1 4 | 181 207 | (-) 40557 | 0.006670 |
| 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | -0.006880 |
| 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | 0.017474 |
| 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | -0.008805 |
| 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | 0.008950 |
| 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | 0.015676 |
| 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | -0.008936 |
| 3 2 1 2 | 21 15 3 1 | 83 239 | (+) 46731 | -0.009432 |
| 3 2 1 2 | 14 21 4 1 | 107 245 | (+) 47931 | 0.008891 |
| 3 2 1 2 | 29 24 3 1 | 91 248 | (+) 48503 | 0.007281 |
| 1 2 3 2 | 47 6 1 1 | 187 230 | (+) 45071 | -0.014141 |
| 1 2 3 2 | 49 6 1 1 | 189 230 | (+) 45073 | 0.007284 |
| 1 2 3 2 | 15 12 1 1 | 155 236 | (+) 46215 | -0.010659 |
| 1 2 3 2 | 17 12 1 1 | 157 236 | (+) 46217 | 0.006639 |
| 1 2 3 2 | 1 22 1 1 | 141 246 | (-) 48161 | 0.007036 |
| 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | 0.021607 |
| 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | -0.011301 |
| 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.023772 |
| 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.013436 |
| 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.026209 |
| 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | -0.013969 |
| 4 1 1 2 | 11 38 2 1 | 27 162 | (+) 76369 | 0.009262 |
| 4 1 1 2 | 7 44 4 1 | 55 168 | (+) 77153 | -0.008575 |
| 4 1 1 2 | 11 52 2 1 | 27 176 | (+) 78133 | -0.006598 |
| 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | 0.011024 |
| 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | -0.007062 |
| 3 1 2 2 | 5 47 1 1 | 69 171 | (+) 77545 | -0.010393 |
| 3 1 2 2 | 19 50 1 1 | 83 174 | (+) 77937 | -0.007631 |
| 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.013278 |
| 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | -0.006615 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.024607 |
| 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | -0.012562 |
| 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | 0.015904 |
| 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | -0.008967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.197368
Printed all double excitations greater than 0.006469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0546 %
Double Excitation Contribution (+/-): 1.0425 % / 1.9029 %
||T1||/||T2|| : 5.7403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.823058 |
| 3 1 | 2 4 | 95 | | 0.476815 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.008481 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.007328 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.009456 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.009671 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.009648 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.011263 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (+) 26734 | 0.008015 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.012488 |
| 3 1 1 1 | 17 25 3 3 | 79 137 | (+) 26735 | 0.007159 |
| 3 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | 0.008143 |
| 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.007681 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.010919 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.025127 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.009956 |
| 3 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.019607 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.022649 |
| 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | -0.007099 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.015451 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.016234 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.025563 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.025865 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.030103 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.023298 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.026933 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.029588 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.032007 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.010464 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.011123 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.010526 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.010658 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.017547 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.018330 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.009488 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.009773 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.011709 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.013084 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | 0.008313 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | -0.007779 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.007598 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.008429 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.012163 |
| 3 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | -0.009617 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.011868 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.011281 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.010017 |
| 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.007987 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.008337 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.013906 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.014822 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.015367 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.016427 |
| 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.007087 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.009964 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007207 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.013485 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.010706 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.014741 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.011346 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.015710 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.015742 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.016598 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.007143 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.010024 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.010049 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | 0.006888 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007213 |
| 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | 0.007270 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.020427 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.019729 |
| 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | -0.013364 |
| 4 1 2 1 | 9 25 1 3 | 133 137 | (-) 26789 | 0.007578 |
| 4 1 2 1 | 11 25 1 3 | 135 137 | (-) 26791 | 0.007391 |
| 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.011331 |
| 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.008676 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.016408 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | 0.025777 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.029940 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.026809 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.031786 |
| 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | 0.011171 |
| 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | 0.010701 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.018295 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | -0.009767 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.013050 |
| 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | -0.007789 |
| 1 1 3 1 | 44 25 1 3 | 184 137 | (-) 26840 | -0.008431 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.015007 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | 0.023617 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.027553 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.024619 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.029025 |
| 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | 0.010413 |
| 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | 0.010499 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.017148 |
| 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | -0.009257 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.011382 |
| 4 2 1 1 | 6 8 4 4 | 54 101 | (+) 68710 | -0.008182 |
| 4 2 1 1 | 7 8 4 4 | 55 101 | (+) 68711 | -0.007418 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.007462 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.012534 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.013511 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.014066 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.014968 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.009358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.197033
Printed all double excitations greater than 0.006865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3238 %
Double Excitation Contribution (+/-): 0.8456 % / 1.8306 %
||T1||/||T2|| : 6.0305
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 | 142 | | 0.839833 |
| 1 3 | 4 1 | 144 | | 0.353444 |
| 1 3 | 7 1 | 147 | | 0.241342 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 40 1 4 | 12 208 | (-) 40584 | 0.033357 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.034898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.197306
Printed all double excitations greater than 0.032718
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 74578
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 96
Start vector guessed from diagonal
... selected element no. 65
Start vector guessed from diagonal
... selected element no. 66
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3237061845 8.8084933581
2 0.3248972227 8.8409031546
3 0.3903917859 10.6231008788
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.998288823740964
@@ 4 2 -106.997097785598314
@@ 4 3 -106.931603222353303
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7104 %
Double Excitation Contribution : 7.2896 %
||T1||/||T2|| : 3.5663
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 | 96 | | 0.571548 |
| 2 3 | 2 1 | 97 | | 0.328220 |
| 3 2 | 1 1 | 65 | | 0.571591 |
| 3 2 | 2 1 | 66 | | 0.328244 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.012223 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.011306 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.015002 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.014168 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.027355 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.040973 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.046708 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.041602 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.047367 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.017547 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.018686 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.027740 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.014697 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.016576 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.013664 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.024585 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.036534 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.041406 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.036596 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.041955 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.014919 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.015972 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.024274 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.012885 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.015246 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | 0.012010 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.011250 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.015734 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.023098 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.023414 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.023986 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.024333 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.010943 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.015009 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.012446 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.029519 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.012285 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.023107 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.025021 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.023164 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.022943 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | 0.014548 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | -0.012590 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | -0.011686 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.024583 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.036531 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.041403 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.036593 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.041952 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.014918 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.015971 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.024272 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.013749 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.011032 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.012928 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.012703 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.011250 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.015008 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.012447 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.029522 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.012285 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.023108 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.025023 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.023166 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.022945 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.014494 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.021337 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.020719 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.021984 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.021537 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.013211 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.012222 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.011305 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.015000 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.014167 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.012884 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.015244 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | 0.012009 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.027354 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.040969 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.046703 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.041599 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.047364 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.017546 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.018685 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.027737 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.014494 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.021336 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.020717 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.021982 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.021536 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | 0.014550 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | -0.012591 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | -0.011687 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.013751 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | 0.011033 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.012929 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.012704 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.014695 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016574 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.013663 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.013210 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.015735 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.023097 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.023413 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.023984 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.024330 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.010942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.192573
Printed all double excitations greater than 0.010800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9260 %
Double Excitation Contribution : 7.0740 %
||T1||/||T2|| : 3.6244
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 | 96 | | 0.574602 |
| 2 3 | 2 1 | 97 | | 0.325448 |
| 3 2 | 1 1 | 65 | | -0.574585 |
| 3 2 | 2 1 | 66 | | -0.325437 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.010665 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.012292 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.011371 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.015086 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.014247 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.024319 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.039575 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.046429 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.041411 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.047553 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.017578 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.018797 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.027872 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.014769 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016659 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013736 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.024319 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.036333 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.041472 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.036716 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.042318 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.015105 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.016121 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.024506 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.013025 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.015419 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.012109 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.011140 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.020282 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.022282 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.023086 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.023951 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.010750 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.014828 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.012528 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.029718 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.012359 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.023254 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.025174 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.023301 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.023081 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | 0.014629 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | -0.012659 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | -0.011753 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.024319 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.036334 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.041473 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.036717 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.042320 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.015106 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.016121 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.024506 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.013624 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.010928 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.012813 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.012595 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.011141 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.014829 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.012527 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.029717 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.012358 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | -0.023253 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.025173 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.023301 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.023081 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.013786 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.020282 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.020329 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.021375 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.021537 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013206 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.010665 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.012292 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.011371 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.015086 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.014248 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.013025 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.015419 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | 0.012109 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.024319 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.039576 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.046431 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.041413 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.047555 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.017578 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.018797 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.027872 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.013788 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.020283 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.020330 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.021375 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.021538 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.014629 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | 0.012659 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | 0.011753 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.013624 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | -0.010927 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.012812 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.012594 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.014770 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016659 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.013737 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.013207 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.020283 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.022283 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.023086 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.023952 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.010750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.192796
Printed all double excitations greater than 0.010639
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4477 %
Double Excitation Contribution : 7.5523 %
||T1||/||T2|| : 3.4987
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 | 96 | | -0.345085 |
| 2 3 | 2 1 | 97 | | 0.552544 |
| 3 2 | 1 1 | 65 | | -0.345040 |
| 3 2 | 2 1 | 66 | | 0.552463 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.018418 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.024220 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.031747 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.025086 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.031351 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.013121 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.017729 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.016373 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.020776 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.028146 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.021309 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.027760 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.011528 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.015499 |
| 4 1 1 1 | 14 37 4 3 | 62 149 | 57126 | -0.011658 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.021319 |
| 4 1 1 1 | 6 38 1 3 | 6 150 | 57196 | 0.014606 |
| 4 1 1 1 | 12 38 1 3 | 12 150 | 57202 | -0.012415 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.022420 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.040984 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.043138 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.041379 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.044559 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.017983 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.017162 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.026670 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.014079 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.015848 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | 0.012903 |
| 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.012730 |
| 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | -0.013427 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.020961 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | -0.016075 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.016518 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.014700 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.015590 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.016367 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.020782 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.028155 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.021312 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.027758 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.011531 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.015505 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.011390 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.027227 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.012176 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.021421 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.023663 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.022442 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.021322 |
| 4 1 1 1 | 4 52 4 4 | 52 220 | 66062 | 0.014608 |
| 4 1 1 1 | 10 52 4 4 | 58 220 | 66068 | -0.012417 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.026675 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.014081 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.015851 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | 0.012904 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.020956 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | -0.016077 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.016518 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.014696 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.015584 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | -0.014418 |
| 3 1 2 1 | 14 37 1 3 | 78 149 | 57142 | 0.013500 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.019793 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.036982 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.037945 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.037072 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.039316 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.015744 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.014501 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.023463 |
| 3 1 2 1 | 20 38 1 3 | 84 150 | 57274 | 0.012330 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | 0.014537 |
| 3 1 2 1 | 24 38 1 3 | 88 150 | 57278 | 0.011323 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.018412 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.024226 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.031757 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.025089 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.031349 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.013125 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.017735 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.019789 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.036987 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.037955 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.037081 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.039323 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.015747 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.014503 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.011387 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.027220 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.012173 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | 0.021417 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.023660 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.022438 |
| 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.013353 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.013853 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.011516 |
| 2 1 3 1 | 13 51 1 4 | 108 219 | 65992 | -0.011660 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | -0.014421 |
| 2 1 3 1 | 29 51 1 4 | 124 219 | 66008 | 0.013502 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.023467 |
| 2 1 3 1 | 4 52 1 4 | 99 220 | 66109 | 0.012332 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | 0.014540 |
| 2 1 3 1 | 8 52 1 4 | 103 220 | 66113 | 0.011324 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.022417 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.040989 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.043149 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.041390 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.044566 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.017986 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.017165 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.012730 |
| 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | -0.013427 |
| 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.013352 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.013853 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.011516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.192299
Printed all double excitations greater than 0.010993
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 149030
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 96
Start vector guessed from diagonal
... selected element no. 65
Start vector guessed from diagonal
... selected element no. 66
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3218947221 8.7592009594
2 0.3246181069 8.8333080277
3 0.3893543396 10.5948705283
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.000100286119348
@@ 4 2 -106.997376901385337
@@ 4 3 -106.932640668673216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4964 %
Double Excitation Contribution (+/-): 0.7403 % / 1.7633 %
||T1||/||T2|| : 6.2404
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 | 96 | | 0.575343 |
| 2 3 | 2 1 | 97 | | 0.344415 |
| 3 2 | 1 1 | 65 | | 0.575350 |
| 3 2 | 2 1 | 66 | | 0.344419 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 35 3 3 | 34 147 | (+) 56846 | -0.006361 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.007532 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | (+) 56856 | 0.006774 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | -0.007114 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.011892 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.019482 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.023009 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.020593 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.023766 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.008831 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.009394 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013958 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.007408 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008363 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | -0.006874 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.010502 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.010845 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.017256 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.017368 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.020349 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.015604 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018083 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.019697 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021049 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.006920 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.007510 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.007443 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.008027 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.011555 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.012215 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | -0.006496 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | 0.007523 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.007694 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.010185 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.011609 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.011881 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.012712 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.007872 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.013546 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.014793 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.010820 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.011586 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.011710 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.012552 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.011005 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.011627 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.010829 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.011511 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | (+) 65776 | 0.006911 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | -0.007309 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.010501 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017256 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.020349 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.018083 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.021049 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.007510 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.008027 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.012215 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.006569 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.007178 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.006744 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.006630 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.007872 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.013546 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.014793 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.010820 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.011586 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.011710 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.012552 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.011005 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.011628 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.010830 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.011511 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009256 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.007259 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.010194 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.007781 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.010829 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.010694 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.011246 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006783 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.006928 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (+) 65712 | -0.006361 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.007532 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | (+) 65722 | 0.006774 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | -0.007114 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | -0.006496 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.007694 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.011891 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.019481 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.023010 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.020594 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.023766 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.008831 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.009394 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013957 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.010844 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.009256 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.010194 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.010828 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.011246 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | (+) 56910 | 0.006911 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | -0.007309 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.006569 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.007178 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.006744 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.006630 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.007408 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008363 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.006874 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.006928 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.010185 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.011609 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.011880 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.012712 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.017368 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.007259 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.015604 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.007780 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.019697 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.010694 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.006920 |
| 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | -0.007523 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.007443 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.011555 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.197481
Printed all double excitations greater than 0.006329
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3672 %
Double Excitation Contribution (+/-): 0.7726 % / 1.8601 %
||T1||/||T2|| : 6.0813
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 | 96 | | -0.587262 |
| 2 3 | 2 1 | 97 | | -0.333988 |
| 3 2 | 1 1 | 65 | | 0.587263 |
| 3 2 | 2 1 | 66 | | 0.333988 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 35 3 3 | 34 147 | (+) 56846 | -0.006507 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.007708 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | (+) 56856 | 0.006929 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | -0.007279 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.013846 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.020844 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.023912 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.021332 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.024402 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.009069 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.009631 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.014301 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.007586 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008562 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | -0.007037 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.010996 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.011495 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.017932 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.018205 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.020991 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.016300 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018582 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.020474 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021511 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.007133 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.007630 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.007624 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.008207 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.011904 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.012459 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | -0.006615 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | 0.007758 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.007828 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.007697 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011294 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.011800 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.011976 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.012470 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.007689 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.013897 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.015180 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | -0.011098 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | 0.011879 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.011995 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.012860 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.011267 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.011904 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011096 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.011792 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | (+) 65776 | -0.007066 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | 0.007475 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.010997 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017932 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.020990 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.018582 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021512 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.007630 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.008207 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.012459 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.006990 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.006573 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.007689 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.013898 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.015180 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.011098 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.011879 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.011995 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.012860 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.011267 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.011904 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.011096 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.011792 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009510 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.007369 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.010058 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.007985 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.010825 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.010774 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.010865 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006750 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.006693 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (+) 65712 | 0.006507 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007708 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | (+) 65722 | -0.006929 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | 0.007279 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | 0.006615 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.007828 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.013847 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.020844 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.023912 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.021332 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024402 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.009069 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.009631 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.014301 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.011495 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.009509 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.010058 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.010825 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.010866 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | (+) 56910 | 0.007066 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | -0.007475 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.006989 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.006573 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.007586 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008561 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.007037 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.006693 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.007696 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.011294 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.011801 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.011977 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.012470 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.018205 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.007369 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.016299 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.007986 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.020475 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.010774 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.007133 |
| 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | 0.007758 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.007624 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.011904 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.197350
Printed all double excitations greater than 0.006490
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2046 %
Double Excitation Contribution (+/-): 0.8719 % / 1.9235 %
||T1||/||T2|| : 5.8968
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 | 96 | | -0.369432 |
| 2 3 | 2 1 | 97 | | 0.553512 |
| 3 2 | 1 1 | 65 | | -0.369718 |
| 3 2 | 2 1 | 66 | | 0.553936 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.008695 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.014785 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.016969 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.014063 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.016790 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.006994 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.009497 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.007606 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.021049 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.012957 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.013915 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.015041 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.013343 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.012056 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.013753 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.014867 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.007546 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.008306 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.009985 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.010664 |
| 4 1 1 1 | 6 38 1 3 | 6 150 | (+) 57196 | 0.006889 |
| 4 1 1 1 | 6 38 1 3 | 6 150 | (-) 57196 | -0.007293 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.012847 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.017649 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.021550 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.019621 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.022276 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.008883 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.008592 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.013321 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.007103 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.008001 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.010280 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.011185 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | -0.008060 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | 0.008577 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.008266 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.008842 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.007448 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.007882 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.007856 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.008324 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.007604 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.012950 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.015029 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.012044 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.014853 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.008301 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.012474 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.013589 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | (+) 66050 | 0.009909 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | -0.010699 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.010972 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.011802 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.010558 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.011200 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.009976 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.010655 |
| 4 1 1 1 | 4 52 4 4 | 52 220 | (+) 66062 | 0.006884 |
| 4 1 1 1 | 4 52 4 4 | 52 220 | (-) 66062 | -0.007287 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.013309 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.007097 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.007994 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.010289 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.011194 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | -0.008068 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | 0.008586 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.008273 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.008849 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.007452 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.007887 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.007860 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.008328 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | (-) 57132 | 0.007205 |
| 3 1 2 1 | 14 37 1 3 | 78 149 | (-) 57142 | -0.006749 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.011528 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.015637 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.017506 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.018948 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.011959 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.017460 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.018443 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.019651 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.006798 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.007763 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.007254 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.011068 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.011712 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | (+) 57276 | 0.007296 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | (-) 57276 | -0.007343 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.008693 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.014778 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.016956 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.014050 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.016774 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.006989 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.009492 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.021034 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.011517 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.015623 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.018932 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.017447 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.019637 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.007757 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.007247 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.012484 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.013600 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | (+) 57184 | 0.009916 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | -0.010707 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.010980 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.011811 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.010567 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.011210 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | (-) 65998 | 0.007200 |
| 2 1 3 1 | 29 51 1 4 | 124 219 | (-) 66008 | -0.006745 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.011702 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | (-) 66111 | -0.007337 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.012836 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.017631 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.021532 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.019606 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.022260 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.008876 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.008585 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.013903 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.017494 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.013331 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.011949 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.013741 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.018428 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.006792 |
| 4 2 1 2 | 10 26 2 1 | 26 250 | (+) 69816 | -0.007291 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.007542 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.011058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.197185
Printed all double excitations greater than 0.006688
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 286
Number of t2 amplitudes : 87654
Total number of amplitudes in ccsd : 87940
Iter. 1: Coupled cluster RSTAR energy : -107.3219950082612257
Iter. 1: Coupled cluster CCSD energy : -107.3145615445175451
Iter. 2: Coupled cluster CCSD energy : -107.3181697284993987
Iter. 3: Coupled cluster CCSD energy : -107.3198463407571239
Iter. 4: Coupled cluster CCSD energy : -107.3197235002672727
Iter. 5: Coupled cluster CCSD energy : -107.3196854114711130
Iter. 6: Coupled cluster CCSD energy : -107.3196764340272580
Iter. 7: Coupled cluster CCSD energy : -107.3196709674197820
Iter. 8: Coupled cluster CCSD energy : -107.3196685556651175
Iter. 9: Coupled cluster CCSD energy : -107.3196684790934228
Iter. 10: Coupled cluster CCSD energy : -107.3196684663548410
Iter. 11: Coupled cluster CCSD energy : -107.3196684538251020
Iter. 12: Coupled cluster CCSD energy : -107.3196684550504614
CCSD energy converged to within 0.10D-07 is -107.319668455050
Final 2-norm of the CC vector function: 6.06110251D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9482878223
Total RSTAR energy: -107.3219950083
Total CCSD energy: -107.3196684551
+--------------------------------------------+
! 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: 87940
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 0.2832739102 7.7082752080
2 0.3518772293 9.5750664809
3 0.3640718382 9.9068986692
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.036394544818563
@@ 1 2 -106.967791225760649
@@ 1 3 -106.955596616853342
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4850 %
Double Excitation Contribution : 4.5150 %
||T1||/||T2|| : 4.5987
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.774283 |
| 1 1 | 3 4 | 171 | | -0.476947 |
| 1 1 | 6 4 | 174 | | 0.205519 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.043061 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.043061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9343
Printed all single excitations greater than 0.195433
Printed all double excitations greater than 0.042497
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4640 %
Double Excitation Contribution : 4.5360 %
||T1||/||T2|| : 4.5876
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 | 225 | | 0.537972 |
| 2 2 | 2 1 | 226 | | 0.372274 |
| 3 3 | 1 1 | 256 | | -0.537972 |
| 3 3 | 2 1 | 257 | | -0.372274 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | -0.009569 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | -0.009047 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | -0.011974 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | 0.011269 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | -0.016296 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | 25600 | -0.010082 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | 25378 | 0.014559 |
| 2 1 2 1 | 2 10 1 4 | 226 178 | 25603 | 0.009253 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | -0.016334 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | 25606 | -0.010633 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.016017 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | -0.011131 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.016651 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | 0.010383 |
| 2 1 2 1 | 1 22 1 4 | 225 190 | 25390 | 0.010312 |
| 2 1 2 1 | 1 28 1 4 | 225 196 | 25396 | -0.009405 |
| 2 1 2 1 | 1 30 1 4 | 225 198 | 25398 | -0.008906 |
| 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | 0.009569 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | 0.009047 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | 0.011974 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | -0.011269 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | 0.016296 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | 33071 | 0.010082 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | 32818 | -0.014559 |
| 3 1 3 1 | 2 10 1 4 | 257 178 | 33074 | -0.009253 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | 0.016334 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | 33077 | 0.010633 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.016017 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | 0.011131 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.016651 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.010383 |
| 3 1 3 1 | 1 22 1 4 | 256 190 | 32830 | -0.010312 |
| 3 1 3 1 | 1 28 1 4 | 256 196 | 32836 | 0.009405 |
| 3 1 3 1 | 1 30 1 4 | 256 198 | 32838 | 0.008906 |
| 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.014079 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | -0.033888 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.033869 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.032737 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | -0.038541 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | 27021 | -0.015668 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | -0.014977 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.025141 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | 0.013774 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | 0.015808 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | 0.012794 |
| 2 2 2 2 | 18 1 1 1 | 242 225 | 29386 | 0.008693 |
| 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.017245 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.026931 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | 0.028113 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.027046 |
| 2 2 2 2 | 8 2 1 1 | 232 226 | 27022 | -0.013048 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | -0.008846 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | -0.017681 |
| 2 2 2 2 | 13 2 1 1 | 237 226 | 28192 | 0.009603 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | 0.010940 |
| 2 2 2 2 | 3 3 1 1 | 227 227 | 25878 | -0.008934 |
| 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | 0.014854 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | -0.013203 |
| 2 2 2 2 | 4 4 1 1 | 228 228 | 26106 | -0.008913 |
| 2 2 2 2 | 7 4 1 1 | 231 228 | 26793 | 0.010397 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | -0.011461 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | -0.020654 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.020107 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | -0.028665 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | 34678 | -0.010824 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | -0.011536 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.018794 |
| 3 2 3 2 | 13 1 1 1 | 268 225 | 36003 | 0.010326 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | 0.012313 |
| 3 2 3 2 | 17 1 1 1 | 272 225 | 37081 | 0.009689 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.011461 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.010653 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | 0.011639 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.018548 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | -0.012816 |
| 3 2 3 2 | 15 2 1 1 | 270 226 | 36541 | 0.008633 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.020654 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | 0.010653 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | -0.020107 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | -0.011639 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | 0.028665 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | 0.018548 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | 32872 | 0.010824 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.011536 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | 0.018794 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | 0.012816 |
| 3 2 3 2 | 1 13 1 1 | 256 237 | 32877 | -0.010326 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | -0.012313 |
| 3 2 3 2 | 2 15 1 1 | 257 239 | 33135 | -0.008633 |
| 3 2 3 2 | 1 17 1 1 | 256 241 | 32881 | -0.009689 |
| 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | 0.014079 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.033888 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.033869 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | -0.032737 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | 0.038541 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | 34709 | 0.015668 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.014977 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | 0.025141 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | -0.013774 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | -0.015808 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | -0.012794 |
| 3 3 3 3 | 18 1 1 1 | 273 256 | 37384 | -0.008693 |
| 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | 0.017245 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | 0.026931 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | -0.028113 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | 0.027046 |
| 3 3 3 3 | 8 2 1 1 | 263 257 | 34710 | 0.013048 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | 0.008846 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.017681 |
| 3 3 3 3 | 13 2 1 1 | 268 257 | 36035 | -0.009603 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | -0.010940 |
| 3 3 3 3 | 3 3 1 1 | 258 258 | 33411 | 0.008934 |
| 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | -0.014854 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | 0.013203 |
| 3 3 3 3 | 4 4 1 1 | 259 259 | 33670 | 0.008913 |
| 3 3 3 3 | 7 4 1 1 | 262 259 | 34450 | -0.010397 |
| 1 2 2 1 | 29 1 1 3 | 153 63 | 52732 | -0.010143 |
| 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | 0.010215 |
| 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | -0.010215 |
| 1 3 3 1 | 29 1 1 3 | 169 63 | 74606 | -0.010143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.195411
Printed all double excitations greater than 0.008519
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5275 %
Double Excitation Contribution : 4.4725 %
||T1||/||T2|| : 4.6216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | -0.697906 |
| 1 1 | 4 4 | 172 | | -0.294991 |
| 1 1 | 7 4 | 175 | | -0.251215 |
| 2 2 | 1 1 | 225 | | 0.297481 |
| 3 3 | 1 1 | 256 | | 0.297481 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 24 2 4 3 | 192 114 | 18450 | -0.009279 |
| 1 1 1 1 | 30 2 4 3 | 198 114 | 19617 | -0.011573 |
| 1 1 1 1 | 2 4 4 3 | 170 116 | 14481 | 0.008863 |
| 1 1 1 1 | 2 7 4 3 | 170 119 | 14484 | 0.012294 |
| 1 1 1 1 | 2 8 4 3 | 170 120 | 14485 | 0.012992 |
| 1 1 1 1 | 2 13 4 3 | 170 125 | 14490 | 0.014187 |
| 1 1 1 1 | 2 14 4 3 | 170 126 | 14491 | 0.015778 |
| 1 1 1 1 | 2 24 4 3 | 170 136 | 14501 | -0.018524 |
| 1 1 1 1 | 2 31 4 3 | 170 143 | 14508 | 0.012228 |
| 1 1 1 1 | 6 2 4 4 | 174 170 | 15221 | -0.013720 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.031020 |
| 1 1 1 1 | 10 2 4 4 | 178 170 | 15923 | -0.025530 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.030020 |
| 1 1 1 1 | 15 2 4 4 | 183 170 | 16823 | 0.012400 |
| 1 1 1 1 | 16 2 4 4 | 184 170 | 17006 | 0.027860 |
| 1 1 1 1 | 18 2 4 4 | 186 170 | 17375 | -0.030376 |
| 1 1 1 1 | 22 2 4 4 | 190 170 | 18125 | -0.017536 |
| 1 1 1 1 | 23 2 4 4 | 191 170 | 18315 | 0.010714 |
| 1 1 1 1 | 24 2 4 4 | 192 170 | 18506 | -0.008969 |
| 1 1 1 1 | 25 2 4 4 | 193 170 | 18698 | 0.009462 |
| 1 1 1 1 | 28 2 4 4 | 196 170 | 19280 | 0.016892 |
| 1 1 1 1 | 30 2 4 4 | 198 170 | 19673 | 0.014580 |
| 1 1 1 1 | 33 2 4 4 | 201 170 | 20270 | -0.008905 |
| 1 1 1 1 | 7 4 4 4 | 175 172 | 15397 | 0.010606 |
| 1 1 1 1 | 10 4 4 4 | 178 172 | 15925 | -0.009941 |
| 1 1 1 1 | 13 4 4 4 | 181 172 | 16462 | 0.012117 |
| 1 1 1 1 | 16 4 4 4 | 184 172 | 17008 | 0.011691 |
| 1 1 1 1 | 18 4 4 4 | 186 172 | 17377 | -0.011995 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | 15399 | -0.010121 |
| 1 1 1 1 | 7 7 4 4 | 175 175 | 15400 | 0.011055 |
| 1 1 1 1 | 10 7 4 4 | 178 175 | 15928 | -0.011793 |
| 1 1 1 1 | 13 7 4 4 | 181 175 | 16465 | 0.012928 |
| 1 1 1 1 | 16 7 4 4 | 184 175 | 17011 | 0.010168 |
| 1 1 1 1 | 18 7 4 4 | 186 175 | 17380 | -0.012543 |
| 2 1 2 1 | 16 2 1 3 | 240 114 | 28794 | -0.009062 |
| 2 1 2 1 | 17 2 1 3 | 241 114 | 29034 | 0.009031 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.008541 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | 25370 | 0.011847 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | 25595 | 0.022539 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | 25821 | 0.030733 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | 26048 | -0.027497 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | 0.039771 |
| 2 1 2 1 | 8 2 1 4 | 232 170 | 26966 | 0.012708 |
| 2 1 2 1 | 9 2 1 4 | 233 170 | 27198 | 0.015829 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | 27431 | 0.025142 |
| 2 1 2 1 | 13 2 1 4 | 237 170 | 28136 | -0.013747 |
| 2 1 2 1 | 15 2 1 4 | 239 170 | 28611 | -0.018676 |
| 2 1 2 1 | 17 2 1 4 | 241 170 | 29090 | -0.011525 |
| 2 1 2 1 | 18 2 1 4 | 242 170 | 29331 | -0.012560 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | 25597 | 0.011173 |
| 2 1 2 1 | 3 4 1 4 | 227 172 | 25823 | 0.012726 |
| 2 1 2 1 | 4 4 1 4 | 228 172 | 26050 | -0.012690 |
| 2 1 2 1 | 7 4 1 4 | 231 172 | 26737 | 0.016515 |
| 2 1 2 1 | 10 4 1 4 | 234 172 | 27433 | 0.010568 |
| 2 1 2 1 | 3 7 1 4 | 227 175 | 25826 | 0.009194 |
| 2 1 2 1 | 7 7 1 4 | 231 175 | 26740 | 0.013964 |
| 2 1 2 1 | 10 7 1 4 | 234 175 | 27436 | 0.008677 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | -0.008514 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.008694 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.009230 |
| 3 1 3 1 | 16 2 1 3 | 271 114 | 36699 | -0.009062 |
| 3 1 3 1 | 17 2 1 3 | 272 114 | 36970 | 0.009031 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.008541 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | 32810 | 0.011847 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | 33066 | 0.022539 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | 33323 | 0.030733 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | 33581 | -0.027497 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | 0.039771 |
| 3 1 3 1 | 8 2 1 4 | 263 170 | 34623 | 0.012708 |
| 3 1 3 1 | 9 2 1 4 | 264 170 | 34886 | 0.015829 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | 35150 | 0.025142 |
| 3 1 3 1 | 13 2 1 4 | 268 170 | 35948 | -0.013747 |
| 3 1 3 1 | 15 2 1 4 | 270 170 | 36485 | -0.018676 |
| 3 1 3 1 | 17 2 1 4 | 272 170 | 37026 | -0.011525 |
| 3 1 3 1 | 18 2 1 4 | 273 170 | 37298 | -0.012560 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | 33068 | 0.011173 |
| 3 1 3 1 | 3 4 1 4 | 258 172 | 33325 | 0.012726 |
| 3 1 3 1 | 4 4 1 4 | 259 172 | 33583 | -0.012690 |
| 3 1 3 1 | 7 4 1 4 | 262 172 | 34363 | 0.016515 |
| 3 1 3 1 | 10 4 1 4 | 265 172 | 35152 | 0.010568 |
| 3 1 3 1 | 3 7 1 4 | 258 175 | 33328 | 0.009194 |
| 3 1 3 1 | 7 7 1 4 | 262 175 | 34366 | 0.013964 |
| 3 1 3 1 | 10 7 1 4 | 265 175 | 35155 | 0.008677 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | -0.008514 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | -0.008694 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | 0.009230 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | -0.017504 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.017842 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.016989 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | -0.020846 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.013719 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | 0.008676 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.011113 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | 0.011301 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.011316 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | 32865 | -0.012546 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | -0.013992 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | -0.014128 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.013237 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | -0.016156 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.010339 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | -0.013992 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | 33122 | -0.011918 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.008483 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | 0.008710 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.008460 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | -0.014128 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | -0.008483 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | 0.013237 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | 0.008710 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.016156 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | -0.008460 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | -0.010339 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | -0.017504 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.017842 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.016989 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.020846 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | -0.013719 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | 0.008676 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | -0.011113 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | 0.011301 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | -0.011316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9189
Printed all single excitations greater than 0.195476
Printed all double excitations greater than 0.008459
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 175594
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 0.2815546502 7.6614917636
2 0.3414258300 9.2906694403
3 0.3481125299 9.4726237996
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.038113804815509
@@ 1 2 -106.978242625015923
@@ 1 3 -106.971555925142852
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3743 %
Double Excitation Contribution (+/-): 0.4876 % / 1.1381 %
||T1||/||T2|| : 7.7789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.777343 |
| 1 1 | 2 4 | 170 | | 0.204896 |
| 1 1 | 3 4 | 171 | | -0.483672 |
| 1 1 | 6 4 | 174 | | 0.210382 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.006522 |
| 1 1 1 1 | 25 1 4 3 | 193 113 | (+) 18641 | -0.005284 |
| 1 1 1 1 | 30 1 4 3 | 198 113 | (-) 19616 | 0.006628 |
| 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | 0.006088 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.007268 |
| 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.007248 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.009017 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | -0.005698 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.010106 |
| 1 1 1 1 | 3 24 4 3 | 171 136 | (-) 14671 | 0.006220 |
| 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | 0.006689 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.006354 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.013919 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.005959 |
| 1 1 1 1 | 10 1 4 4 | 178 169 | (-) 15922 | 0.012821 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.015601 |
| 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | 0.005146 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.015687 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.015436 |
| 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | 0.011210 |
| 1 1 1 1 | 23 1 4 4 | 191 169 | (-) 18314 | -0.006405 |
| 1 1 1 1 | 25 1 4 4 | 193 169 | (-) 18697 | -0.006779 |
| 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | -0.010364 |
| 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | -0.007197 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.008322 |
| 1 1 1 1 | 10 3 4 4 | 178 171 | (-) 15924 | -0.007617 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.009490 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.009846 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.009166 |
| 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | -0.007466 |
| 1 1 1 1 | 28 3 4 4 | 196 171 | (-) 19281 | 0.006793 |
| 2 1 2 1 | 17 1 1 3 | 241 113 | (-) 29033 | -0.005251 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.006675 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.008212 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | -0.011616 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | -0.014297 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.014078 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.016835 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.014404 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.017503 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.017689 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.021668 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.007750 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.009170 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | -0.006011 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | -0.006916 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.011816 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.014284 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | 0.006584 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.007916 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.008218 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.010838 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | 0.005439 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | 0.005808 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | (+) 29330 | 0.005448 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | 0.007303 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.005881 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.007021 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.009072 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.008269 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.010165 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.009149 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.011423 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.010584 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.013216 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.005428 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.006381 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.007367 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.008957 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | (+) 28612 | -0.005176 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.006831 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.005489 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | -0.005455 |
| 3 1 3 1 | 17 1 1 3 | 272 113 | (-) 36969 | -0.005251 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.006675 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.008212 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | -0.011616 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | -0.014297 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.014078 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.016835 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.014404 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.017503 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.017689 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.021668 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.007750 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.009170 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | -0.006011 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | -0.006916 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.011816 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.014284 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | 0.006584 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.007916 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.008218 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.010838 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | 0.005439 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | 0.005808 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | (+) 37297 | 0.005448 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | 0.007303 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.005881 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.007021 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.009072 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.008269 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.010165 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.009149 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.011423 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.010584 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.013216 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.005428 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.006381 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.007367 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.008957 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | (+) 36486 | -0.005176 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.006831 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.005489 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | -0.005455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.198368
Printed all double excitations greater than 0.005100
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6869 %
Double Excitation Contribution (+/-): 0.4749 % / 0.8382 %
||T1||/||T2|| : 8.6692
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 | 225 | | 0.502603 |
| 2 2 | 2 1 | 226 | | 0.394182 |
| 2 2 | 3 1 | 227 | | 0.199114 |
| 3 3 | 1 1 | 256 | | 0.502603 |
| 3 3 | 2 1 | 257 | | 0.394182 |
| 3 3 | 3 1 | 258 | | 0.199114 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | 0.005492 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | (-) 25336 | -0.005227 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.006812 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.007242 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | -0.005135 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.004797 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | (+) 25378 | 0.005961 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | (-) 25378 | -0.006696 |
| 2 1 2 1 | 2 10 1 4 | 226 178 | (-) 25603 | -0.004782 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | -0.006590 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.007521 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | (+) 25606 | -0.005022 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | (-) 25606 | 0.005488 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.006528 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.007430 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.005243 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.005813 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.006618 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.007725 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.004659 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.005473 |
| 2 1 2 1 | 1 22 1 4 | 225 190 | (-) 25390 | -0.004825 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | 0.005492 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | (-) 32776 | -0.005227 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.006812 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.007242 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | -0.005135 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | 0.004797 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | (+) 32818 | 0.005961 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | (-) 32818 | -0.006696 |
| 3 1 3 1 | 2 10 1 4 | 257 178 | (-) 33074 | -0.004782 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | -0.006590 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.007521 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | (+) 33077 | -0.005022 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | (-) 33077 | 0.005488 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.006528 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.007430 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.005243 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.005813 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.006618 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.007725 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.004659 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.005473 |
| 3 1 3 1 | 1 22 1 4 | 256 190 | (-) 32830 | -0.004825 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.006071 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.011368 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.011414 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.016731 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | -0.006590 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.006907 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.011415 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.006347 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007362 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | 0.005964 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.006414 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.007191 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.012136 |
| 2 2 2 2 | 8 2 1 1 | 232 226 | (-) 27022 | -0.005248 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.004645 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | -0.008739 |
| 2 2 2 2 | 13 2 1 1 | 237 226 | (-) 28192 | 0.004948 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | 0.005826 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | -0.005182 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.009331 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.011459 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.004872 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.011264 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.009123 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.010611 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.008976 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.012034 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.013068 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | (+) 34678 | -0.004637 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | (-) 34678 | -0.004954 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.005315 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.007388 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.008666 |
| 3 2 3 2 | 13 1 1 1 | 268 225 | (-) 36003 | 0.004776 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (+) 36540 | 0.004803 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | 0.005713 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.011459 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.004872 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.012621 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.009903 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.005112 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.010414 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.005682 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.009482 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.009376 |
| 3 2 3 2 | 8 2 1 1 | 263 226 | (+) 34679 | -0.004661 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | -0.005892 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | -0.006607 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.011264 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.009123 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.009903 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.005112 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.007236 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | 0.005804 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | -0.005372 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.010611 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.008976 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.010414 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.005682 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | 0.005804 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.007275 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.012034 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.013068 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.009482 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.009376 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | -0.005372 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | (+) 32872 | -0.004637 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | (-) 32872 | 0.004954 |
| 3 2 3 2 | 2 8 1 1 | 257 232 | (+) 33128 | -0.004661 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.005315 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.007388 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.008666 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.005892 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.006607 |
| 3 2 3 2 | 1 13 1 1 | 256 237 | (-) 32877 | -0.004776 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (+) 32879 | 0.004803 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.005713 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.006071 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.011368 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.011414 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.016731 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | -0.006590 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.006907 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.011415 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.006347 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007362 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | 0.005964 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.006414 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.007191 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.012136 |
| 3 3 3 3 | 8 2 1 1 | 263 257 | (-) 34710 | -0.005248 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.004645 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.008739 |
| 3 3 3 3 | 13 2 1 1 | 268 257 | (-) 36035 | 0.004948 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | 0.005826 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | -0.005182 |
| 1 2 2 1 | 29 1 1 3 | 153 63 | (-) 52732 | -0.004766 |
| 4 2 3 1 | 9 1 1 3 | 189 63 | (-) 58870 | 0.004766 |
| 4 3 2 1 | 9 1 1 3 | 133 63 | (-) 69188 | 0.004766 |
| 1 3 3 1 | 29 1 1 3 | 169 63 | (-) 74606 | 0.004766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.198683
Printed all double excitations greater than 0.004584
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5887 %
Double Excitation Contribution (+/-): 0.3229 % / 1.0885 %
||T1||/||T2|| : 8.3579
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 | 225 | | -0.529332 |
| 2 2 | 2 1 | 226 | | -0.386599 |
| 3 3 | 1 1 | 256 | | 0.529332 |
| 3 3 | 2 1 | 257 | | 0.386599 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | -0.005889 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | (-) 25336 | 0.005546 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.006867 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.008038 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | -0.005286 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | (+) 25378 | -0.006094 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | (-) 25378 | 0.007179 |
| 2 1 2 1 | 2 10 1 4 | 226 178 | (-) 25603 | 0.004855 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | 0.006856 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | -0.008056 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | (-) 25606 | -0.005566 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.006754 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.007902 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.004956 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.005824 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.006867 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.008200 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.005432 |
| 2 1 2 1 | 1 22 1 4 | 225 190 | (-) 25390 | 0.005097 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | 0.005889 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | (-) 32776 | -0.005546 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.006867 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.008038 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | 0.005286 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | (+) 32818 | 0.006094 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | (-) 32818 | -0.007179 |
| 3 1 3 1 | 2 10 1 4 | 257 178 | (-) 33074 | -0.004855 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | -0.006856 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.008056 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | (-) 33077 | 0.005566 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.006754 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.007902 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.004956 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.005824 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.006867 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.008200 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.005432 |
| 3 1 3 1 | 1 22 1 4 | 256 190 | (-) 32830 | -0.005097 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.006759 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.012382 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.012336 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.017863 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | 0.007017 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.007327 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.012105 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | -0.006719 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007779 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.006304 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.006676 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.007365 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.012209 |
| 2 2 2 2 | 8 2 1 1 | 232 226 | (-) 27022 | 0.005270 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.008689 |
| 2 2 2 2 | 13 2 1 1 | 237 226 | (-) 28192 | -0.004904 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | -0.005757 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | 0.004869 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | 0.011265 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.013632 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.008665 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.013490 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.008340 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.012866 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.011926 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.014896 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | (-) 34678 | 0.005868 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.005711 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | 0.007631 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.009423 |
| 3 2 3 2 | 13 1 1 1 | 268 225 | (-) 36003 | -0.005115 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (+) 36540 | -0.005112 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | -0.006054 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.013632 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | 0.014349 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.011132 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.005104 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.011729 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.008077 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.010932 |
| 3 2 3 2 | 8 2 1 1 | 263 226 | (-) 34679 | 0.005339 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.005521 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.006974 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.008665 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.013490 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.011132 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | 0.007664 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | -0.006240 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | 0.005644 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.008340 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.012866 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.005104 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.011729 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | -0.006240 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (-) 33639 | 0.007783 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.011926 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.014896 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.008077 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.010932 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | 0.005644 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | (-) 32872 | 0.005868 |
| 3 2 3 2 | 2 8 1 1 | 257 232 | (-) 33128 | 0.005339 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.005711 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.007631 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.009423 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.005521 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.006974 |
| 3 2 3 2 | 1 13 1 1 | 256 237 | (-) 32877 | -0.005115 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (+) 32879 | 0.005112 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.006054 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.006759 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.012382 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.012336 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.017863 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | -0.007017 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.007327 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.012105 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.006719 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007779 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | 0.006304 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.006676 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.007365 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.012209 |
| 3 3 3 3 | 8 2 1 1 | 263 257 | (-) 34710 | -0.005270 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.008689 |
| 3 3 3 3 | 13 2 1 1 | 268 257 | (-) 36035 | 0.004904 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | 0.005757 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | -0.004869 |
| 1 2 2 1 | 29 1 1 3 | 153 63 | (-) 52732 | 0.005025 |
| 4 2 3 1 | 9 1 1 3 | 189 63 | (-) 58870 | -0.004959 |
| 4 3 2 1 | 9 1 1 3 | 133 63 | (-) 69188 | 0.004959 |
| 1 3 3 1 | 29 1 1 3 | 169 63 | (-) 74606 | 0.005025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9319
Printed all single excitations greater than 0.198584
Printed all double excitations greater than 0.004752
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
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 0.2863080930 7.7908395212
2 0.3509340120 9.5494002341
3 0.3673546368 9.9962281644
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.033360362043155
@@ 2 2 -106.968734443006710
@@ 2 3 -106.952313818208864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3222 %
Double Excitation Contribution : 4.6778 %
||T1||/||T2|| : 4.5142
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 | 125 | | 0.779400 |
| 1 2 | 2 1 | 126 | | 0.196305 |
| 1 2 | 3 1 | 127 | | -0.470603 |
| 1 2 | 6 1 | 130 | | 0.199270 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.044645 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.054011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.195266
Printed all double excitations greater than 0.043256
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5513 %
Double Excitation Contribution : 4.4487 %
||T1||/||T2|| : 4.6345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.756605 |
| 2 1 | 2 4 | 95 | | 0.529214 |
| 2 1 | 3 4 | 96 | | 0.224664 |
| 2 1 | 4 4 | 97 | | -0.207352 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.042447 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.043283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.195501
Printed all double excitations greater than 0.042184
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4931 %
Double Excitation Contribution : 4.5069 %
||T1||/||T2|| : 4.6031
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 | 126 | | 0.812253 |
| 1 2 | 4 1 | 128 | | 0.361658 |
| 1 2 | 7 1 | 131 | | 0.261438 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | -0.046148 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | -0.057336 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | -0.044734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9308
Printed all single excitations greater than 0.195441
Printed all double excitations greater than 0.042459
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
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 0.2832456520 7.7075062625
2 0.3486273260 9.4866321150
3 0.3643031681 9.9131934762
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.036422803047273
@@ 2 2 -106.971041129008000
@@ 2 3 -106.955365286944883
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4780 %
Double Excitation Contribution (+/-): 0.3807 % / 1.1414 %
||T1||/||T2|| : 8.0437
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 | 125 | | 0.777123 |
| 1 2 | 2 1 | 126 | | 0.215488 |
| 1 2 | 3 1 | 127 | | -0.476580 |
| 1 2 | 6 1 | 130 | | 0.204295 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.026441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.198472
Printed all double excitations greater than 0.024674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4617 %
Double Excitation Contribution (+/-): 0.4431 % / 1.0953 %
||T1||/||T2|| : 8.0003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.752038 |
| 2 1 | 2 4 | 95 | | 0.545102 |
| 2 1 | 3 4 | 96 | | 0.238693 |
| 2 1 | 4 4 | 97 | | -0.224542 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 36 3 2 | 88 92 | (-) 17924 | -0.005022 |
| 2 1 1 1 | 1 36 4 2 | 94 92 | (-) 17930 | -0.006284 |
| 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.006115 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.006955 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.007261 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.006240 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.008506 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.009780 |
| 2 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | 0.006447 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.006322 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.014137 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.005360 |
| 2 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.012850 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.015393 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.006845 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.007879 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.011542 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.013359 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.014277 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.016590 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.013562 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.015918 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.017592 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.021129 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.006546 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.007800 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.006601 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.007361 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.011276 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.013529 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.006215 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.007439 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.007752 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.010204 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | 0.005480 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | -0.005738 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.005055 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.006829 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.009567 |
| 2 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | -0.008744 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.010713 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.010832 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.010482 |
| 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.007788 |
| 2 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.007139 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.009136 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.006716 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.011235 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.007255 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.012225 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.011862 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.014929 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | -0.005055 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.006584 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.008194 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.009842 |
| 2 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.005422 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (+) 27123 | 0.005917 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007473 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.005681 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.008502 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.009951 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.009752 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.011540 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.010454 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.012238 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.012178 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.014794 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.005620 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.006493 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.008109 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.009731 |
| 2 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.005373 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | 0.005660 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007391 |
| 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.005333 |
| 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.005316 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.005445 |
| 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.005353 |
| 1 1 2 1 | 13 36 1 2 | 137 92 | (-) 17973 | 0.004963 |
| 1 1 2 1 | 44 36 1 2 | 168 92 | (-) 18004 | 0.004965 |
| 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | 0.005505 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.014939 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.015477 |
| 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | -0.010054 |
| 1 1 2 1 | 9 25 1 3 | 133 137 | (-) 26789 | 0.005980 |
| 1 1 2 1 | 11 25 1 3 | 135 137 | (-) 26791 | 0.005810 |
| 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.009458 |
| 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.007255 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.007077 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | -0.006744 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | 0.012916 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.012479 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.016511 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.011920 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.015877 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.017454 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.021288 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | -0.006300 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | 0.007797 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | -0.006529 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | 0.007329 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.011343 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.013595 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | 0.006293 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | -0.007473 |
| 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | 0.005047 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | 0.006191 |
| 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | -0.006879 |
| 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | 0.006643 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.007909 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.010273 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | (+) 26839 | 0.005525 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | -0.005733 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | (+) 26840 | 0.005157 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | (-) 26840 | -0.006837 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | 0.005137 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | -0.005276 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | 0.006499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198456
Printed all double excitations greater than 0.004961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5087 %
Double Excitation Contribution (+/-): 0.3735 % / 1.1178 %
||T1||/||T2|| : 8.1274
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 | 125 | | -0.231877 |
| 1 2 | 2 1 | 126 | | 0.793609 |
| 1 2 | 4 1 | 128 | | 0.382977 |
| 1 2 | 7 1 | 131 | | 0.286272 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.027359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.198503
Printed all double excitations greater than 0.024424
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
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 0.2863080930 7.7908395212
2 0.3509340120 9.5494002341
3 0.3673546368 9.9962281644
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.033360362043197
@@ 3 2 -106.968734443006710
@@ 3 3 -106.952313818208893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3222 %
Double Excitation Contribution : 4.6778 %
||T1||/||T2|| : 4.5142
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 | 141 | | 0.779400 |
| 1 3 | 2 1 | 142 | | 0.196305 |
| 1 3 | 3 1 | 143 | | -0.470603 |
| 1 3 | 6 1 | 146 | | 0.199270 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.044645 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.054011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.195266
Printed all double excitations greater than 0.043256
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5513 %
Double Excitation Contribution : 4.4487 %
||T1||/||T2|| : 4.6345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.756605 |
| 3 1 | 2 4 | 95 | | 0.529214 |
| 3 1 | 3 4 | 96 | | 0.224664 |
| 3 1 | 4 4 | 97 | | -0.207352 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.043283 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.042447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.195501
Printed all double excitations greater than 0.042184
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4931 %
Double Excitation Contribution : 4.5069 %
||T1||/||T2|| : 4.6031
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 | 142 | | 0.812253 |
| 1 3 | 4 1 | 144 | | 0.361658 |
| 1 3 | 7 1 | 147 | | 0.261438 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | -0.046148 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | -0.057336 |
| 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | -0.044734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9308
Printed all single excitations greater than 0.195441
Printed all double excitations greater than 0.042459
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
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 0.2832456520 7.7075062625
2 0.3486273260 9.4866321150
3 0.3643031681 9.9131934762
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.036422803047301
@@ 3 2 -106.971041129007986
@@ 3 3 -106.955365286944911
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4780 %
Double Excitation Contribution (+/-): 0.3807 % / 1.1414 %
||T1||/||T2|| : 8.0437
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 | 141 | | 0.777123 |
| 1 3 | 2 1 | 142 | | 0.215488 |
| 1 3 | 3 1 | 143 | | -0.476580 |
| 1 3 | 6 1 | 146 | | 0.204295 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.026441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.198472
Printed all double excitations greater than 0.024674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4617 %
Double Excitation Contribution (+/-): 0.4431 % / 1.0953 %
||T1||/||T2|| : 8.0003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.752038 |
| 3 1 | 2 4 | 95 | | 0.545102 |
| 3 1 | 3 4 | 96 | | 0.238693 |
| 3 1 | 4 4 | 97 | | -0.224542 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 36 3 2 | 88 92 | (-) 17924 | -0.005022 |
| 3 1 1 1 | 1 36 4 2 | 94 92 | (-) 17930 | -0.006284 |
| 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.006115 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.006955 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.007261 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.006240 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.008506 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.009780 |
| 3 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | 0.006447 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.006322 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.014137 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.005360 |
| 3 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.012850 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.015393 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.007077 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.006744 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.012916 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.012479 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.016511 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.011920 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.015877 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.017454 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.021288 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.006300 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.007797 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.006529 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.007329 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.011343 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.013595 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.006293 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.007473 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.007909 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.010273 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | 0.005525 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | -0.005733 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.005157 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.006837 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.009567 |
| 3 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | -0.008744 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.010713 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.010832 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.010482 |
| 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.007788 |
| 3 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.007139 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.005681 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.009951 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.011540 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.012238 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.014794 |
| 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.006493 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.009731 |
| 3 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.005373 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007391 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.009136 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.006716 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.011235 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.007255 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.012225 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.011862 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.014929 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.005055 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.006584 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.008194 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.009842 |
| 3 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.005422 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | 0.005917 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007473 |
| 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.005445 |
| 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.005353 |
| 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.005333 |
| 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.005316 |
| 4 1 2 1 | 13 36 1 2 | 137 92 | (-) 17973 | 0.004965 |
| 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | 0.005505 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.014939 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.015477 |
| 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | -0.010054 |
| 4 1 2 1 | 9 25 1 3 | 133 137 | (-) 26789 | 0.005980 |
| 4 1 2 1 | 11 25 1 3 | 135 137 | (-) 26791 | 0.005810 |
| 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.009458 |
| 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.007255 |
| 1 1 3 1 | 28 36 1 2 | 168 92 | (-) 18004 | 0.004963 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.007879 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | 0.013359 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.016590 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.015918 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.021129 |
| 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | 0.007800 |
| 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | 0.007361 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.013529 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | -0.007439 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.010204 |
| 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | -0.005738 |
| 1 1 3 1 | 44 25 1 3 | 184 137 | (-) 26840 | -0.006829 |
| 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | 0.005047 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | 0.006191 |
| 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | -0.006879 |
| 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | 0.005137 |
| 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | 0.006499 |
| 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | 0.006643 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.006845 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | 0.011542 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.014277 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.013562 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.017592 |
| 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | 0.006546 |
| 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | 0.006601 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.011276 |
| 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | -0.006215 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.007752 |
| 4 2 1 1 | 6 8 4 4 | 54 101 | (+) 68710 | -0.005480 |
| 4 2 1 1 | 7 8 4 4 | 55 101 | (+) 68711 | -0.005055 |
| 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | 0.005276 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.008502 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.009752 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.010454 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.012178 |
| 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | 0.005620 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.008109 |
| 2 2 3 1 | 27 9 1 4 | 122 102 | (+) 68904 | -0.005660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198456
Printed all double excitations greater than 0.004961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5087 %
Double Excitation Contribution (+/-): 0.3735 % / 1.1178 %
||T1||/||T2|| : 8.1274
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 | 141 | | -0.231877 |
| 1 3 | 2 1 | 142 | | 0.793609 |
| 1 3 | 4 1 | 144 | | 0.382977 |
| 1 3 | 7 1 | 147 | | 0.286272 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.027359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.198503
Printed all double excitations greater than 0.024424
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 74578
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 0.3518781649 9.5750919415
2 0.3532022780 9.6111228906
3 0.4245961919 11.5538501116
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.967790290100595
@@ 4 2 -106.966466177047693
@@ 4 3 -106.895072263160742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3304 %
Double Excitation Contribution : 4.6696 %
||T1||/||T2|| : 4.5183
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 | 96 | | 0.537601 |
| 2 3 | 2 1 | 97 | | 0.372006 |
| 3 2 | 1 1 | 65 | | 0.537602 |
| 3 2 | 2 1 | 66 | | 0.372006 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | -0.010207 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | 0.010135 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | 0.010135 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | 0.010207 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.009563 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.009041 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.011967 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.011262 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.015090 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.024634 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.029873 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.029161 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.037321 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.014987 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.014964 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.024781 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.013652 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015674 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012785 |
| 4 1 1 1 | 8 36 2 3 | 24 148 | 56962 | 0.008718 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.013050 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.020681 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.024613 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.023647 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.029839 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.011487 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.011530 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.019122 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.010430 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.012426 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | 0.009681 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.010376 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.011714 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.018349 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.020537 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.021482 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.025280 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.011563 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.008980 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.017097 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.009443 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.010845 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.016285 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.014549 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.016323 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.016006 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.016639 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | 0.010305 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | -0.009398 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | -0.008898 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.013050 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.020681 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.024613 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.023647 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.029839 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.011487 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.011530 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.019122 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.010074 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.009246 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.010626 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.011123 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.010376 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.017097 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.009443 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.010845 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.009258 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.009487 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.010953 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.016285 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.014549 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.016323 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.016006 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.016639 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.010695 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.016116 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.017022 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.018246 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.020283 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.009501 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.013379 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | 0.008715 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.009487 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.010953 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.009563 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.009041 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.011967 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.011262 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.010430 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.012426 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | 0.009681 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.015090 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.024634 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.029873 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.029161 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.037321 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.014987 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.014964 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.024781 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.010695 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.016116 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.017022 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.018246 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.020283 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.009501 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | 0.010305 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | -0.009398 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | -0.008898 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.010074 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | 0.009246 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.010626 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.011123 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.009258 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.009253 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.008753 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.013652 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.015674 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012785 |
| 2 1 3 1 | 6 50 1 4 | 101 218 | 65859 | 0.008718 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.013379 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | 0.008715 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.011714 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.018349 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.020537 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.021482 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.025280 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.011563 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.008980 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.009253 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.008753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.195275
Printed all double excitations greater than 0.008644
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5581 %
Double Excitation Contribution : 4.4419 %
||T1||/||T2|| : 4.6382
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 | 96 | | 0.540043 |
| 2 3 | 2 1 | 97 | | 0.370532 |
| 3 2 | 1 1 | 65 | | -0.540043 |
| 3 2 | 2 1 | 66 | | -0.370533 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | 0.010271 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | -0.010271 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | 0.010271 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | 0.010271 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.009573 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.009076 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.012003 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.011305 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.012919 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.023181 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.029279 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.028645 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.037203 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.014873 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.015008 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.024751 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.013641 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.015661 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012800 |
| 4 1 1 1 | 8 36 2 3 | 24 148 | 56962 | -0.008711 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.012919 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.020528 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.024546 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.023599 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.029922 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.011527 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.011619 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.019215 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.010493 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012517 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.009747 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.010334 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.015567 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.019158 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.020342 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.024687 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.011249 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.008897 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.016804 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | -0.009289 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.010666 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.016377 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.014620 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.016407 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.016079 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.016716 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | 0.010356 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | -0.009444 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | -0.008938 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.012919 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.020528 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.024546 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.023599 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.029922 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.011527 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.011619 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.019215 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.010062 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.009214 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.010600 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.011089 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.010334 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.016804 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.009289 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.010666 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.009014 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.010270 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.016377 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | -0.014620 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.016407 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.016079 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.016716 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.010347 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.015567 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.016678 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.017819 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.020126 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.009416 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013323 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | -0.008766 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.010270 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.009573 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.009076 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.012003 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.011305 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.010493 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.012517 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | 0.009747 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.012919 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.023181 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.029279 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.028645 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.037203 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.014873 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.015008 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.024751 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.010347 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.015567 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.016678 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.017819 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.020126 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.009416 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.010356 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | 0.009444 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | 0.008938 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.010062 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | -0.009214 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.010600 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.011089 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.009014 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.013641 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.015661 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012800 |
| 2 1 3 1 | 6 50 1 4 | 101 218 | 65859 | 0.008711 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.013323 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | 0.008766 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.015567 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.019158 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.020342 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.024687 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.011249 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.008897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.195508
Printed all double excitations greater than 0.008430
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4480 %
Double Excitation Contribution : 4.5520 %
||T1||/||T2|| : 4.5791
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 | 96 | | -0.410139 |
| 2 3 | 2 1 | 97 | | 0.512346 |
| 2 3 | 4 1 | 99 | | -0.205000 |
| 3 2 | 1 1 | 65 | | -0.410126 |
| 3 2 | 2 1 | 66 | | 0.512329 |
| 3 2 | 4 1 | 68 | | -0.204993 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 2 1 3 | 153 64 | 12501 | -0.009750 |
| 1 2 3 1 | 49 2 1 3 | 189 64 | 12537 | 0.009667 |
| 3 1 1 2 | 2 9 3 1 | 64 133 | 25936 | 0.009667 |
| 3 1 1 2 | 2 45 3 1 | 64 169 | 32992 | 0.009750 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.009153 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.008870 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.011454 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.016650 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.022998 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.020655 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.028917 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.010342 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.012660 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.018993 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.010455 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.012007 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.010393 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.009799 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.012919 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.018855 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.015784 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.022964 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.010222 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.014479 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.009399 |
| 4 1 1 1 | 14 37 4 3 | 62 149 | 57126 | -0.009097 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.015400 |
| 4 1 1 1 | 6 38 1 3 | 6 150 | 57196 | 0.010341 |
| 4 1 1 1 | 12 38 1 3 | 12 150 | 57202 | -0.009321 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.011682 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024796 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.027677 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.028818 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.035179 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.015080 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.013610 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.023697 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.013064 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.014952 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | 0.011953 |
| 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.011281 |
| 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | -0.011857 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | 0.010531 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.013569 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | -0.011854 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.013107 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.012252 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.013735 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.009799 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.012920 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.018856 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.015784 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.022965 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.010222 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.014480 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.014958 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.013528 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.015252 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.015423 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.015400 |
| 4 1 1 1 | 4 52 4 4 | 52 220 | 66062 | 0.010342 |
| 4 1 1 1 | 10 52 4 4 | 58 220 | 66068 | -0.009321 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.023698 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.013064 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.014953 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | 0.011953 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.013568 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | -0.011854 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.013107 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.012251 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.013735 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | -0.011454 |
| 3 1 2 1 | 14 37 1 3 | 78 149 | 57142 | 0.010633 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.009081 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.021402 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.022441 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.023919 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.027968 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.012035 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.010181 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.018395 |
| 3 1 2 1 | 20 38 1 3 | 84 150 | 57274 | 0.010032 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | 0.011876 |
| 3 1 2 1 | 24 38 1 3 | 88 150 | 57278 | 0.009005 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.009153 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.008870 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.009399 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.011454 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.016650 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.022999 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.020656 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.028918 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.010342 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.012661 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.018994 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.009081 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.021403 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.022442 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.023920 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.027969 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.012035 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.010182 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.014957 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | 0.013527 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.015252 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.015423 |
| 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.011891 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | 0.010206 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.013097 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.013217 |
| 2 1 3 1 | 23 42 1 3 | 118 154 | 57812 | 0.009411 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.010455 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.012007 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.010393 |
| 2 1 3 1 | 13 51 1 4 | 108 219 | 65992 | -0.009097 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | -0.011454 |
| 2 1 3 1 | 29 51 1 4 | 124 219 | 66008 | 0.010633 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.018396 |
| 2 1 3 1 | 4 52 1 4 | 99 220 | 66109 | 0.010032 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | 0.011876 |
| 2 1 3 1 | 8 52 1 4 | 103 220 | 66113 | 0.009006 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.011682 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.024797 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.027678 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.028819 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.035180 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.015080 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.013611 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.011281 |
| 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | -0.011858 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | 0.010531 |
| 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.011892 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | 0.010206 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.013097 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.013217 |
| 3 2 2 2 | 5 1 1 1 | 69 225 | 66709 | 0.009412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.195395
Printed all double excitations greater than 0.008534
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 149030
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 0.3481124136 9.4726206356
2 0.3527045307 9.5975784973
3 0.4231598709 11.5147658296
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.971556041418893
@@ 4 2 -106.966963924356335
@@ 4 3 -106.896508584140520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5886 %
Double Excitation Contribution (+/-): 0.3229 % / 1.0885 %
||T1||/||T2|| : 8.3578
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 | 96 | | 0.529319 |
| 2 3 | 2 1 | 97 | | 0.386614 |
| 3 2 | 1 1 | 65 | | 0.529318 |
| 3 2 | 2 1 | 66 | | 0.386614 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | (-) 12305 | 0.004959 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | -0.005025 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | 0.005025 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | (-) 32991 | 0.004959 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.005890 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | -0.005547 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.006261 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.011256 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.014274 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.013993 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.018237 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.007314 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.007368 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.012166 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.006715 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007722 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | -0.006292 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.005002 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.009133 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.008665 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.011600 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.008340 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.011208 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.011927 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.014519 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.005571 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.005669 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007631 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.009360 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | -0.005117 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | 0.005111 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.006109 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | -0.004756 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.005433 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.007919 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.009905 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.010449 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.012907 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.005856 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.008817 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.004901 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.005658 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.006867 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.008038 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.006093 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.007179 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.006856 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.008055 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.006754 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.007902 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.006867 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.008200 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | -0.005097 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.005002 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.009133 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.011600 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.011208 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.014519 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.005571 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.005669 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.009360 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.005286 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | -0.004856 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.005567 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.004956 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.005825 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.005433 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.008818 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.004901 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.005658 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.005786 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.006867 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.008038 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.006093 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.007179 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.006856 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.008055 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.006754 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.007902 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.006867 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.008200 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.006430 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.007906 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.005104 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.008649 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.008077 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.010239 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.004754 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.005521 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.006848 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.005786 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.005890 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | -0.005547 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | -0.005117 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.006109 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | -0.004756 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.006261 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.011256 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.014274 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.013993 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.018237 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.007314 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.007368 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.012166 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.006430 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.007906 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.008649 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.010239 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.004754 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | -0.005097 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.005286 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | -0.004856 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.005567 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.004956 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.005825 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.006715 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007722 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.006292 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.006848 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.007919 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.009905 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.010449 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.012907 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.005856 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.008665 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.008340 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.005104 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.011927 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.008077 |
| 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | -0.005111 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007631 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.005521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9318
Printed all single excitations greater than 0.198584
Printed all double excitations greater than 0.004752
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5106 %
Double Excitation Contribution (+/-): 0.3369 % / 1.1525 %
||T1||/||T2|| : 8.1328
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 | 96 | | -0.546566 |
| 2 3 | 2 1 | 97 | | -0.377162 |
| 3 2 | 1 1 | 65 | | 0.546567 |
| 3 2 | 2 1 | 66 | | 0.377163 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | (-) 12305 | 0.005147 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | -0.005147 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | -0.005147 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | (-) 32991 | -0.005147 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.006081 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | -0.005720 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.007594 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.012422 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.015120 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.014768 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.018963 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.007621 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.007627 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.012614 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.006957 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007996 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | -0.006516 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.005251 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.005133 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.009555 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.009239 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.012069 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.008878 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.011628 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.012619 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.014993 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.005724 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.004887 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.005837 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008020 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.009631 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | -0.005256 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | 0.005389 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.006264 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | -0.004893 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.005265 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.005803 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.009096 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.010308 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.010737 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.012806 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.005845 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.008685 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.005556 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.007072 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.008288 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | -0.006285 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | 0.007402 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.007057 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.008305 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.006955 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.008140 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.007088 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.008459 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | 0.005242 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.005251 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.009555 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.012069 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.011628 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.014993 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.005725 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.005837 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.009631 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.005116 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.005401 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.005654 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.005265 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.008685 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.005556 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.005544 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.007072 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.008288 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.006285 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.007402 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.007057 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.008305 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.006955 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.008140 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.007088 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.008459 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.006508 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.007823 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.005287 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.008626 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.008242 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.009983 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.005595 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.006646 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.005545 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.006081 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | 0.005720 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | 0.005256 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.006264 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | 0.004893 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.007594 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.012422 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.015120 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.014768 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.018963 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.007621 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.007627 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.012614 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.005133 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.006508 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.007823 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.008626 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.009983 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | -0.005242 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.005116 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.005401 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.005654 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.006957 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007996 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006516 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.006646 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.005803 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.009096 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.010308 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.010737 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.012806 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.005845 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.009239 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.008878 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.005287 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.012619 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.008242 |
| 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | 0.005389 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.004887 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.008020 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.005595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.198505
Printed all double excitations greater than 0.004882
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4902 %
Double Excitation Contribution (+/-): 0.3746 % / 1.1351 %
||T1||/||T2|| : 8.0769
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 | 96 | | -0.438439 |
| 2 3 | 2 1 | 97 | | 0.499782 |
| 2 3 | 4 1 | 99 | | -0.211950 |
| 3 2 | 1 1 | 65 | | -0.438206 |
| 3 2 | 2 1 | 66 | | 0.499490 |
| 3 2 | 4 1 | 68 | | -0.211835 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.005211 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.010069 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.012259 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.011602 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.015510 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.005673 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.006698 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.010183 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.005595 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.006411 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.005536 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.011325 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.008341 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.008827 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.010046 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.009327 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.009121 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.010673 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.012350 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.005385 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.006436 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.007792 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.005032 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.006210 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.007527 |
| 4 1 1 1 | 6 38 1 3 | 6 150 | (-) 57196 | -0.005055 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.007243 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.010097 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.013494 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.013103 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017015 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.007128 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.006690 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.011467 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.006350 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.007296 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | (-) 57247 | -0.005819 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | (-) 57840 | -0.005227 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.006232 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.007200 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | -0.005477 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | 0.006304 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.005967 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.006972 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.005601 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.006541 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.006223 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.007304 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.008345 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.010051 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.009126 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.012357 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.005388 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.007796 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.006267 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.007333 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | (+) 66050 | 0.005517 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | -0.006623 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.006330 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.007465 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006402 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007542 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.006214 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.007531 |
| 4 1 1 1 | 4 52 4 4 | 52 220 | (-) 66062 | -0.005058 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.011474 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.006353 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.007300 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | (-) 66144 | -0.005822 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.006229 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.007196 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | -0.005474 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | 0.006301 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.005963 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.006969 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.005598 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.006538 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.006220 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.007300 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | (-) 57132 | 0.005576 |
| 3 1 2 1 | 14 37 1 3 | 78 149 | (-) 57142 | -0.005188 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.006378 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.007998 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.009218 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.010957 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.005953 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.010550 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011013 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.013467 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.005610 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.005028 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.007146 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.008865 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | (-) 57276 | -0.005778 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.005035 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.005214 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.010074 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.012265 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.011608 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.015518 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.005676 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.006702 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.010189 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.011331 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.006381 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.008002 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.010963 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.010557 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.013475 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.005614 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.005031 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.006263 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.007329 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | (+) 57184 | 0.005514 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | -0.006619 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.006327 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.007461 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006398 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007537 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | -0.005276 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | (-) 57806 | 0.005471 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | -0.006654 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.005598 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.006415 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.005539 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | (-) 65998 | 0.005579 |
| 2 1 3 1 | 29 51 1 4 | 124 219 | (-) 66008 | -0.005191 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.008870 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | (-) 66111 | -0.005781 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.007246 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.010104 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.013502 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.013111 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.017025 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.007132 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.006694 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.008831 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.009223 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.009332 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.005957 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | (-) 66675 | -0.005230 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | -0.005278 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | (-) 66703 | 0.005474 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.010679 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.011020 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | -0.006658 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.006439 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.007151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198485
Printed all double excitations greater than 0.004915
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 286
Number of t2 amplitudes : 87654
Total number of amplitudes in ccsd : 87940
Iter. 1: Coupled cluster RSTAR energy : -107.3196684550504614
Iter. 1: Coupled cluster CC3 energy : -107.3302433190388570
Iter. 2: Coupled cluster CC3 energy : -107.3297141294491297
Iter. 3: Coupled cluster CC3 energy : -107.3298156105470866
Iter. 4: Coupled cluster CC3 energy : -107.3298810262568708
Iter. 5: Coupled cluster CC3 energy : -107.3298842413613841
Iter. 6: Coupled cluster CC3 energy : -107.3298786878336273
Iter. 7: Coupled cluster CC3 energy : -107.3298791350232335
Iter. 8: Coupled cluster CC3 energy : -107.3298795238188887
Iter. 9: Coupled cluster CC3 energy : -107.3298794124317652
Iter. 10: Coupled cluster CC3 energy : -107.3298794402429479
Iter. 11: Coupled cluster CC3 energy : -107.3298794461118177
CC3 energy converged to within 0.10D-07 is -107.329879446112
Final 2-norm of the CC vector function: 4.49059390D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9482878223
Total RSTAR energy: -107.3196684551
Total CC3 energy: -107.3298794461
+--------------------------------------------+
! 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: 87940
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= 0.364072
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2788736028 7.5885367522
2 0.3512370552 9.5576464581
3 0.3612158645 9.8291836710
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.051005843296053
@@ 1 2 -106.978642390901427
@@ 1 3 -106.968663581634090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4433 %
Double Excitation Contribution : 8.5567 %
||T1||/||T2|| : 3.2691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.758013 |
| 1 1 | 3 4 | 171 | | -0.469935 |
| 1 1 | 6 4 | 174 | | 0.204501 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.058601 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.061215 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.058601 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.061215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9228
Printed all single excitations greater than 0.191252
Printed all double excitations greater than 0.058504
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5826 %
Double Excitation Contribution : 7.4174 %
||T1||/||T2|| : 3.5330
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 | 225 | | 0.528976 |
| 2 2 | 2 1 | 226 | | 0.367563 |
| 3 3 | 1 1 | 256 | | -0.528976 |
| 3 3 | 2 1 | 257 | | -0.367563 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | -0.011456 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | -0.013441 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | 0.011471 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | 0.012017 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | -0.027281 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | 25600 | -0.016526 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | 25378 | 0.021510 |
| 2 1 2 1 | 2 10 1 4 | 226 178 | 25603 | 0.013345 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | -0.022623 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | 25606 | -0.014446 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.020152 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | -0.013849 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.019912 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | 0.012262 |
| 2 1 2 1 | 1 22 1 4 | 225 190 | 25390 | 0.011738 |
| 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | 0.011456 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | 0.013441 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | -0.011471 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | -0.012017 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | 0.027281 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | 33071 | 0.016526 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | 32818 | -0.021510 |
| 3 1 3 1 | 2 10 1 4 | 257 178 | 33074 | -0.013345 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | 0.022623 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | 33077 | 0.014446 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.020152 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | 0.013849 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.019912 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.012262 |
| 3 1 3 1 | 1 22 1 4 | 256 190 | 32830 | -0.011738 |
| 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.022447 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | -0.051835 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.048789 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.046108 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | -0.048246 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | 27021 | -0.020006 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | -0.017193 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.028292 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | 0.014822 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | 0.016386 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | 0.012427 |
| 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.025223 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.037371 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | 0.037992 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.032929 |
| 2 2 2 2 | 8 2 1 1 | 232 226 | 27022 | -0.016353 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | -0.019673 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | 0.011347 |
| 2 2 2 2 | 3 3 1 1 | 227 227 | 25878 | -0.011315 |
| 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | 0.018896 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | -0.014717 |
| 2 2 2 2 | 4 4 1 1 | 228 228 | 26106 | -0.011041 |
| 2 2 2 2 | 7 4 1 1 | 231 228 | 26793 | 0.011556 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | -0.019651 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | -0.033355 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.031250 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | -0.039006 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | 34678 | -0.014818 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | -0.013892 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.022180 |
| 3 2 3 2 | 13 1 1 1 | 268 225 | 36003 | 0.011492 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | 0.013162 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.019651 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.016921 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | 0.017475 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.025033 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | -0.015192 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.033355 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | 0.016921 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | -0.031250 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | -0.017475 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | 0.039006 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | 0.025033 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | 32872 | 0.014818 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.013892 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | 0.022180 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | 0.015192 |
| 3 2 3 2 | 1 13 1 1 | 256 237 | 32877 | -0.011492 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | -0.013162 |
| 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | 0.022447 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.051835 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.048789 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | -0.046108 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | 0.048246 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | 34709 | 0.020006 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.017193 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | 0.028292 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | -0.014822 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | -0.016386 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | -0.012427 |
| 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | 0.025223 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | 0.037371 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | -0.037992 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | 0.032929 |
| 3 3 3 3 | 8 2 1 1 | 263 257 | 34710 | 0.016353 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.019673 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | -0.011347 |
| 3 3 3 3 | 3 3 1 1 | 258 258 | 33411 | 0.011315 |
| 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | -0.018896 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | 0.014717 |
| 3 3 3 3 | 4 4 1 1 | 259 259 | 33670 | 0.011041 |
| 3 3 3 3 | 7 4 1 1 | 262 259 | 34450 | -0.011556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.192440
Printed all double excitations greater than 0.010894
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9205 %
Double Excitation Contribution : 8.0795 %
||T1||/||T2|| : 3.3730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | -0.704376 |
| 1 1 | 4 4 | 172 | | -0.305169 |
| 1 1 | 7 4 | 175 | | -0.247032 |
| 2 2 | 1 1 | 225 | | 0.264233 |
| 3 3 | 1 1 | 256 | | 0.264233 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | 0.057248 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | 0.057248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8925
Printed all single excitations greater than 0.191750
Printed all double excitations greater than 0.056849
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= 0.361216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278881 7.588735
2 0.351238 9.557674
3 0.361221 9.829322
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.968658486051822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4526 %
Double Excitation Contribution : 8.5474 %
||T1||/||T2|| : 3.2710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.758056 |
| 1 1 | 3 4 | 171 | | -0.469949 |
| 1 1 | 6 4 | 174 | | 0.204500 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.058552 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.061186 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.058552 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.061186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9229
Printed all single excitations greater than 0.191262
Printed all double excitations greater than 0.058472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5882 %
Double Excitation Contribution : 7.4118 %
||T1||/||T2|| : 3.5344
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 | 225 | | 0.529009 |
| 2 2 | 2 1 | 226 | | 0.367554 |
| 3 3 | 1 1 | 256 | | -0.529009 |
| 3 3 | 2 1 | 257 | | -0.367554 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | -0.011453 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | -0.013437 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | 0.011469 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | 0.012009 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | -0.027262 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | 25600 | -0.016515 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | 25378 | 0.021500 |
| 2 1 2 1 | 2 10 1 4 | 226 178 | 25603 | 0.013339 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | -0.022614 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | 25606 | -0.014440 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.020146 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | -0.013844 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.019908 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | 0.012259 |
| 2 1 2 1 | 1 22 1 4 | 225 190 | 25390 | 0.011736 |
| 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | 0.011453 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | 0.013437 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | -0.011469 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | -0.012009 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | 0.027262 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | 33071 | 0.016515 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | 32818 | -0.021500 |
| 3 1 3 1 | 2 10 1 4 | 257 178 | 33074 | -0.013339 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | 0.022614 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | 33077 | 0.014440 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.020146 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | 0.013844 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.019908 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.012259 |
| 3 1 3 1 | 1 22 1 4 | 256 190 | 32830 | -0.011736 |
| 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.022430 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | -0.051800 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.048762 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.046087 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | -0.048231 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | 27021 | -0.020001 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | -0.017189 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.028288 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | 0.014821 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | 0.016386 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | 0.012428 |
| 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.025207 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.037356 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | 0.037976 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.032920 |
| 2 2 2 2 | 8 2 1 1 | 232 226 | 27022 | -0.016348 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | -0.019669 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | 0.011346 |
| 2 2 2 2 | 3 3 1 1 | 227 227 | 25878 | -0.011313 |
| 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | 0.018894 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | -0.014716 |
| 2 2 2 2 | 4 4 1 1 | 228 228 | 26106 | -0.011039 |
| 2 2 2 2 | 7 4 1 1 | 231 228 | 26793 | 0.011556 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | -0.019636 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | -0.033332 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.031232 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | -0.038991 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | 34678 | -0.014813 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | -0.013888 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.022176 |
| 3 2 3 2 | 13 1 1 1 | 268 225 | 36003 | 0.011490 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | 0.013161 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.019636 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.016909 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | 0.017465 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.025024 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | -0.015189 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.033332 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | 0.016909 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | -0.031232 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | -0.017465 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | 0.038991 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | 0.025024 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | 32872 | 0.014813 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.013888 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | 0.022176 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | 0.015189 |
| 3 2 3 2 | 1 13 1 1 | 256 237 | 32877 | -0.011490 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | -0.013161 |
| 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | 0.022430 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.051800 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.048762 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | -0.046087 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | 0.048231 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | 34709 | 0.020001 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.017189 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | 0.028288 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | -0.014821 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | -0.016386 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | -0.012428 |
| 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | 0.025207 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | 0.037356 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | -0.037976 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | 0.032920 |
| 3 3 3 3 | 8 2 1 1 | 263 257 | 34710 | 0.016348 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.019669 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | -0.011346 |
| 3 3 3 3 | 3 3 1 1 | 258 258 | 33411 | 0.011313 |
| 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | -0.018894 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | 0.014716 |
| 3 3 3 3 | 4 4 1 1 | 259 259 | 33670 | 0.011039 |
| 3 3 3 3 | 7 4 1 1 | 262 259 | 34450 | -0.011556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.192445
Printed all double excitations greater than 0.010890
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9284 %
Double Excitation Contribution : 8.0716 %
||T1||/||T2|| : 3.3748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | -0.704411 |
| 1 1 | 4 4 | 172 | | -0.305170 |
| 1 1 | 7 4 | 175 | | -0.247029 |
| 2 2 | 1 1 | 225 | | 0.264247 |
| 3 3 | 1 1 | 256 | | 0.264247 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | 0.057222 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | 0.057222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8925
Printed all single excitations greater than 0.191759
Printed all double excitations greater than 0.056821
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= 0.351238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278895 7.589117
2 0.351236 9.557609
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.978643757818304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4851 %
Double Excitation Contribution : 8.5149 %
||T1||/||T2|| : 3.2778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.758199 |
| 1 1 | 3 4 | 171 | | -0.470026 |
| 1 1 | 6 4 | 174 | | 0.204529 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.061084 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.061084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9193
Printed all single excitations greater than 0.191296
Printed all double excitations greater than 0.058361
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6074 %
Double Excitation Contribution : 7.3926 %
||T1||/||T2|| : 3.5393
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 | 225 | | 0.529093 |
| 2 2 | 2 1 | 226 | | 0.367561 |
| 3 3 | 1 1 | 256 | | -0.529093 |
| 3 3 | 2 1 | 257 | | -0.367561 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | -0.011446 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | -0.013435 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | 0.011474 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | 0.011971 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | -0.027182 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | 25600 | -0.016468 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | 25378 | 0.021458 |
| 2 1 2 1 | 2 10 1 4 | 226 178 | 25603 | 0.013313 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | -0.022580 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | 25606 | -0.014419 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.020129 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | -0.013832 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.019898 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | 0.012252 |
| 2 1 2 1 | 1 22 1 4 | 225 190 | 25390 | 0.011734 |
| 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | 0.011446 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | 0.013435 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | -0.011474 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | -0.011971 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | 0.027182 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | 33071 | 0.016468 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | 32818 | -0.021458 |
| 3 1 3 1 | 2 10 1 4 | 257 178 | 33074 | -0.013313 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | 0.022580 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | 33077 | 0.014419 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.020129 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | 0.013832 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.019898 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.012252 |
| 3 1 3 1 | 1 22 1 4 | 256 190 | 32830 | -0.011734 |
| 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.022368 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | -0.051675 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.048667 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.046006 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | -0.048185 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | 27021 | -0.019980 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | -0.017184 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.028280 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | 0.014821 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | 0.016389 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | 0.012435 |
| 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.025155 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.037290 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | 0.037920 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.032889 |
| 2 2 2 2 | 8 2 1 1 | 232 226 | 27022 | -0.016331 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | -0.019662 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | 0.011346 |
| 2 2 2 2 | 3 3 1 1 | 227 227 | 25878 | -0.011302 |
| 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | 0.018872 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | -0.014711 |
| 2 2 2 2 | 4 4 1 1 | 228 228 | 26106 | -0.011030 |
| 2 2 2 2 | 7 4 1 1 | 231 228 | 26793 | 0.011550 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | -0.019575 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | -0.033242 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.031159 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | -0.038938 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | 34678 | -0.014793 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | -0.013881 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.022166 |
| 3 2 3 2 | 13 1 1 1 | 268 225 | 36003 | 0.011489 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | 0.013163 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.019575 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.016864 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | 0.017428 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.024988 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | -0.015179 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.033242 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | 0.016864 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | -0.031159 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | -0.017428 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | 0.038938 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | 0.024988 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | 32872 | 0.014793 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.013881 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | 0.022166 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | 0.015179 |
| 3 2 3 2 | 1 13 1 1 | 256 237 | 32877 | -0.011489 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | -0.013163 |
| 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | 0.022368 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.051675 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.048667 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | -0.046006 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | 0.048185 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | 34709 | 0.019980 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.017184 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | 0.028280 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | -0.014821 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | -0.016389 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | -0.012435 |
| 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | 0.025155 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | 0.037290 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | -0.037920 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | 0.032889 |
| 3 3 3 3 | 8 2 1 1 | 263 257 | 34710 | 0.016331 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.019662 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | -0.011346 |
| 3 3 3 3 | 3 3 1 1 | 258 258 | 33411 | 0.011302 |
| 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | -0.018872 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | 0.014711 |
| 3 3 3 3 | 4 4 1 1 | 259 259 | 33670 | 0.011030 |
| 3 3 3 3 | 7 4 1 1 | 262 259 | 34450 | -0.011550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.192465
Printed all double excitations greater than 0.010876
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.278895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279027 7.592700
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.279027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279027 7.592710
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 -107.050852494789055
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7042 %
Double Excitation Contribution : 8.2958 %
||T1||/||T2|| : 3.3248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.758988 |
| 1 1 | 3 4 | 171 | | -0.470495 |
| 1 1 | 6 4 | 174 | | 0.204715 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.060359 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.060359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9201
Printed all single excitations greater than 0.191525
Printed all double excitations greater than 0.057605
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 175594
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= 0.348113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2775706480 7.5530815485
2 0.3425187154 9.3204083635
3 0.3482335687 9.4759174330
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.052308798097840
@@ 1 2 -106.987360730725641
@@ 1 3 -106.981645877401576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5968 %
Double Excitation Contribution (+/-): 1.1859 % / 2.2173 %
||T1||/||T2|| : 5.3277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.772166 |
| 1 1 | 3 4 | 171 | | -0.482486 |
| 1 1 | 6 4 | 174 | | 0.211647 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.007890 |
| 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | 0.007910 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009124 |
| 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.008539 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.010450 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.010541 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.010986 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.023233 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.009420 |
| 1 1 1 1 | 10 1 4 4 | 178 169 | (-) 15922 | 0.018854 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.021671 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.019832 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.018298 |
| 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | 0.013037 |
| 1 1 1 1 | 23 1 4 4 | 191 169 | (-) 18314 | -0.007390 |
| 1 1 1 1 | 25 1 4 4 | 193 169 | (-) 18697 | -0.007638 |
| 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | -0.010374 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.013876 |
| 1 1 1 1 | 10 3 4 4 | 178 171 | (-) 15924 | -0.011134 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.013156 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.012428 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.010829 |
| 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | -0.008756 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.014992 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.016679 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | -0.024341 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | -0.027283 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.026731 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.029744 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.026280 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.029632 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.026654 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.031117 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.012017 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.013468 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | -0.008112 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.014801 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.017371 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | 0.007616 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.008982 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.009012 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.011905 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.007849 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | 0.008799 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.010183 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.014613 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.016979 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.015673 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.017827 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.016448 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.018935 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.015888 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.018863 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.008287 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.009239 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.009250 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.010909 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.007545 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.008778 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | -0.007728 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.014992 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.016679 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | -0.024341 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | -0.027283 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.026731 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.029744 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.026280 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.029632 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.026654 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.031117 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.012017 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.013468 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | -0.008112 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.014801 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.017371 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | 0.007616 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.008982 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.009012 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.011905 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.007849 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | 0.008799 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.010183 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.014613 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.016979 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.015673 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.017827 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.016448 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.018935 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.015888 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.018863 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.008287 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.009239 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.009250 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.010909 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.007545 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.008778 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | -0.007728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.196567
Printed all double excitations greater than 0.007379
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7196 %
Double Excitation Contribution (+/-): 0.9674 % / 1.3130 %
||T1||/||T2|| : 6.5462
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 | 225 | | 0.504432 |
| 2 2 | 2 1 | 226 | | 0.390617 |
| 3 3 | 1 1 | 256 | | 0.504432 |
| 3 3 | 2 1 | 257 | | 0.390617 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | 0.006264 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.012105 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.012210 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | -0.008621 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.007698 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | (+) 25378 | 0.009349 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | (-) 25378 | -0.010005 |
| 2 1 2 1 | 2 10 1 4 | 226 178 | (+) 25603 | 0.006364 |
| 2 1 2 1 | 2 10 1 4 | 226 178 | (-) 25603 | -0.006815 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | -0.009591 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.010533 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | (+) 25606 | -0.006954 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | (-) 25606 | 0.007364 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.008588 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.009473 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.006639 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007169 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.008259 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.009378 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.006416 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | 0.006264 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.012105 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.012210 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | -0.008621 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | 0.007698 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | (+) 32818 | 0.009349 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | (-) 32818 | -0.010005 |
| 3 1 3 1 | 2 10 1 4 | 257 178 | (+) 33074 | 0.006364 |
| 3 1 3 1 | 2 10 1 4 | 257 178 | (-) 33074 | -0.006815 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | -0.009591 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.010533 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | (+) 33077 | -0.006954 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | (-) 33077 | 0.007364 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.008588 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.009473 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.006639 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.007169 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.008259 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.009378 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.006416 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.009566 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.016953 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.016449 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.021572 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | -0.008538 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.008166 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.013171 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.006998 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007828 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.009279 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.009925 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.015243 |
| 2 2 2 2 | 8 2 1 1 | 232 226 | (-) 27022 | -0.006607 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | -0.009915 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | 0.006159 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | -0.006202 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.018195 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.021085 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.008565 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.019175 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.014996 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.017546 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.014191 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.017041 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.018045 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | (+) 34678 | -0.006725 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | (-) 34678 | -0.006871 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.006499 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.008993 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.010376 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | 0.006193 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.021085 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.008565 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.021708 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.015834 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.008111 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.016079 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.008544 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.012715 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.012571 |
| 3 2 3 2 | 8 2 1 1 | 263 226 | (+) 34679 | -0.006426 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | -0.006949 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | -0.007768 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.019175 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.014996 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.015834 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.008111 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.010374 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | 0.008233 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | -0.006482 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.017546 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.014191 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.016079 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.008544 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | 0.008233 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.010031 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.017041 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.018045 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.012715 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.012571 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | -0.006482 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | (+) 32872 | -0.006725 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | (-) 32872 | 0.006871 |
| 3 2 3 2 | 2 8 1 1 | 257 232 | (+) 33128 | -0.006426 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.006499 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.008993 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.010376 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.006949 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.007768 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.006193 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.009566 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.016953 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.016449 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.021572 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | -0.008538 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.008166 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.013171 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.006998 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007828 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.009279 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.009925 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.015243 |
| 3 3 3 3 | 8 2 1 1 | 263 257 | (-) 34710 | -0.006607 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.009915 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | 0.006159 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | -0.006202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9111
Printed all single excitations greater than 0.197706
Printed all double excitations greater than 0.006040
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5416 %
Double Excitation Contribution (+/-): 0.5972 % / 1.8612 %
||T1||/||T2|| : 6.2989
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 | 225 | | -0.528131 |
| 2 2 | 2 1 | 226 | | -0.383809 |
| 3 3 | 1 1 | 256 | | 0.528131 |
| 3 3 | 2 1 | 257 | | 0.383809 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | -0.006691 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.012248 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.013500 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | 0.007694 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | -0.008526 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | (+) 25378 | -0.009594 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | (-) 25378 | 0.010677 |
| 2 1 2 1 | 2 10 1 4 | 226 178 | (-) 25603 | 0.006948 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | 0.009992 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | -0.011240 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | (+) 25606 | 0.006632 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | (-) 25606 | -0.007504 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.008875 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.010037 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.006346 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.007220 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.008542 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.009913 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.006402 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | 0.006691 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.012248 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.013500 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | -0.007694 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | 0.008526 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | (+) 32818 | 0.009594 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | (-) 32818 | -0.010677 |
| 3 1 3 1 | 2 10 1 4 | 257 178 | (-) 33074 | -0.006948 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | -0.009992 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.011240 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | (+) 33077 | -0.006632 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | (-) 33077 | 0.007504 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.008875 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.010037 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.006346 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.007220 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.008542 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.009913 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.006402 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.010536 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.018339 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.017668 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.022927 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | 0.009056 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.008622 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.013907 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | -0.007376 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.008238 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.009671 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.010187 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.015412 |
| 2 2 2 2 | 8 2 1 1 | 232 226 | (-) 27022 | 0.006668 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.009913 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | 0.020405 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.008783 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.023470 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.014989 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.021630 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.013870 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.020077 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.017108 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.020179 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | (+) 34678 | 0.006302 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | (-) 34678 | 0.008120 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.006855 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | 0.009320 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.011161 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | -0.006496 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.008783 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.023470 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | 0.023328 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.007757 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.016967 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.008067 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.017309 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.011329 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.014199 |
| 3 2 3 2 | 8 2 1 1 | 263 226 | (-) 34679 | 0.007134 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.006683 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.008083 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.014989 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.021630 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.007757 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.016967 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | 0.010544 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | -0.008545 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | 0.006634 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.013870 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.020077 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.008067 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.017309 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | -0.008545 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (-) 33639 | 0.010359 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.017108 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.020179 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.011329 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.014199 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | 0.006634 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | (+) 32872 | -0.006302 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | (-) 32872 | 0.008120 |
| 3 2 3 2 | 2 8 1 1 | 257 232 | (-) 33128 | 0.007134 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.006855 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.009320 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.011161 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.006683 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.008083 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.006496 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.010536 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.018339 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.017668 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.022927 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | -0.009056 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.008622 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.013907 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.007376 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.008238 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.009671 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.010187 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.015412 |
| 3 3 3 3 | 8 2 1 1 | 263 257 | (-) 34710 | -0.006668 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.009913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9328
Printed all single excitations greater than 0.197526
Printed all double excitations greater than 0.006272
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= 0.348234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277572 7.553122
2 0.342520 9.320435
3 0.348235 9.475945
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.981644869888626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5968 %
Double Excitation Contribution (+/-): 1.1859 % / 2.2173 %
||T1||/||T2|| : 5.3277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.772166 |
| 1 1 | 3 4 | 171 | | -0.482486 |
| 1 1 | 6 4 | 174 | | 0.211647 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.007890 |
| 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | 0.007910 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009124 |
| 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.008539 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.010450 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.010541 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.010986 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.023233 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.009420 |
| 1 1 1 1 | 10 1 4 4 | 178 169 | (-) 15922 | 0.018854 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.021671 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.019832 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.018298 |
| 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | 0.013037 |
| 1 1 1 1 | 23 1 4 4 | 191 169 | (-) 18314 | -0.007390 |
| 1 1 1 1 | 25 1 4 4 | 193 169 | (-) 18697 | -0.007638 |
| 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | -0.010374 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.013876 |
| 1 1 1 1 | 10 3 4 4 | 178 171 | (-) 15924 | -0.011134 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.013156 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.012428 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.010829 |
| 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | -0.008756 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.014992 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.016679 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | -0.024341 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | -0.027283 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.026731 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.029744 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.026280 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.029632 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.026654 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.031117 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.012017 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.013468 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | -0.008112 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.014801 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.017371 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | 0.007616 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.008982 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.009012 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.011905 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.007849 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | 0.008799 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.010183 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.014613 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.016979 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.015673 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.017827 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.016448 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.018935 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.015888 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.018863 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.008287 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.009239 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.009250 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.010909 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.007545 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.008778 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | -0.007728 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.014992 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.016679 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | -0.024341 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | -0.027283 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.026731 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.029744 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.026280 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.029632 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.026654 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.031117 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.012017 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.013468 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | -0.008112 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.014801 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.017371 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | 0.007616 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.008982 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.009012 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.011905 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.007849 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | 0.008799 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.010183 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.014613 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.016979 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.015673 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.017827 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.016448 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.018935 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.015888 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.018863 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.008287 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.009239 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.009250 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.010909 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.007545 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.008778 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | -0.007728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.196567
Printed all double excitations greater than 0.007379
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7196 %
Double Excitation Contribution (+/-): 0.9674 % / 1.3130 %
||T1||/||T2|| : 6.5462
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 | 225 | | 0.504432 |
| 2 2 | 2 1 | 226 | | 0.390617 |
| 3 3 | 1 1 | 256 | | 0.504432 |
| 3 3 | 2 1 | 257 | | 0.390617 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | 0.006264 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.012105 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.012210 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | -0.008621 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.007698 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | (+) 25378 | 0.009349 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | (-) 25378 | -0.010005 |
| 2 1 2 1 | 2 10 1 4 | 226 178 | (+) 25603 | 0.006364 |
| 2 1 2 1 | 2 10 1 4 | 226 178 | (-) 25603 | -0.006815 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | -0.009591 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.010533 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | (+) 25606 | -0.006954 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | (-) 25606 | 0.007364 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.008588 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.009473 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.006639 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007169 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.008259 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.009378 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.006416 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | 0.006264 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.012105 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.012210 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | -0.008621 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | 0.007698 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | (+) 32818 | 0.009349 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | (-) 32818 | -0.010005 |
| 3 1 3 1 | 2 10 1 4 | 257 178 | (+) 33074 | 0.006364 |
| 3 1 3 1 | 2 10 1 4 | 257 178 | (-) 33074 | -0.006815 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | -0.009591 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.010533 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | (+) 33077 | -0.006954 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | (-) 33077 | 0.007364 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.008588 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.009473 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.006639 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.007169 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.008259 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.009378 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.006416 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.009566 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.016953 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.016449 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.021572 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | -0.008538 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.008166 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.013171 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.006998 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007828 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.009279 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.009925 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.015243 |
| 2 2 2 2 | 8 2 1 1 | 232 226 | (-) 27022 | -0.006607 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | -0.009915 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | 0.006159 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | -0.006202 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.018195 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.021085 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.008565 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.019175 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.014996 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.017546 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.014191 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.017041 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.018045 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | (+) 34678 | -0.006725 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | (-) 34678 | -0.006871 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.006499 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.008993 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.010376 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | 0.006193 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.021085 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.008565 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.021708 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.015834 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.008111 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.016079 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.008544 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.012715 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.012571 |
| 3 2 3 2 | 8 2 1 1 | 263 226 | (+) 34679 | -0.006426 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | -0.006949 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | -0.007768 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.019175 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.014996 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.015834 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.008111 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.010374 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | 0.008233 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | -0.006482 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.017546 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.014191 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.016079 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.008544 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | 0.008233 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.010031 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.017041 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.018045 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.012715 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.012571 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | -0.006482 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | (+) 32872 | -0.006725 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | (-) 32872 | 0.006871 |
| 3 2 3 2 | 2 8 1 1 | 257 232 | (+) 33128 | -0.006426 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.006499 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.008993 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.010376 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.006949 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.007768 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.006193 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.009566 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.016953 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.016449 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.021572 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | -0.008538 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.008166 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.013171 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.006998 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007828 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.009279 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.009925 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.015243 |
| 3 3 3 3 | 8 2 1 1 | 263 257 | (-) 34710 | -0.006607 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.009915 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | 0.006159 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | -0.006202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9111
Printed all single excitations greater than 0.197706
Printed all double excitations greater than 0.006040
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5416 %
Double Excitation Contribution (+/-): 0.5972 % / 1.8612 %
||T1||/||T2|| : 6.2989
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 | 225 | | -0.528131 |
| 2 2 | 2 1 | 226 | | -0.383809 |
| 3 3 | 1 1 | 256 | | 0.528131 |
| 3 3 | 2 1 | 257 | | 0.383809 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | -0.006691 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.012248 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.013500 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | 0.007694 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | -0.008526 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | (+) 25378 | -0.009594 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | (-) 25378 | 0.010677 |
| 2 1 2 1 | 2 10 1 4 | 226 178 | (-) 25603 | 0.006948 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | 0.009992 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | -0.011240 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | (+) 25606 | 0.006632 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | (-) 25606 | -0.007504 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.008875 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.010037 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.006346 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.007220 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.008542 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.009913 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.006402 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | 0.006691 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.012248 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.013500 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | -0.007694 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | 0.008526 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | (+) 32818 | 0.009594 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | (-) 32818 | -0.010677 |
| 3 1 3 1 | 2 10 1 4 | 257 178 | (-) 33074 | -0.006948 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | -0.009992 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.011240 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | (+) 33077 | -0.006632 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | (-) 33077 | 0.007504 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.008875 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.010037 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.006346 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.007220 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.008542 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.009913 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.006402 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.010536 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.018339 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.017668 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.022927 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | 0.009056 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.008622 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.013907 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | -0.007376 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.008238 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.009671 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.010187 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.015412 |
| 2 2 2 2 | 8 2 1 1 | 232 226 | (-) 27022 | 0.006668 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.009913 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | 0.020405 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.008783 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.023470 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.014989 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.021630 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.013870 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.020077 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.017108 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.020179 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | (+) 34678 | 0.006302 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | (-) 34678 | 0.008120 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.006855 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | 0.009320 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.011161 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | -0.006496 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.008783 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.023470 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | 0.023328 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.007757 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.016967 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.008067 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.017309 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.011329 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.014199 |
| 3 2 3 2 | 8 2 1 1 | 263 226 | (-) 34679 | 0.007134 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.006683 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.008083 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.014989 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.021630 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.007757 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.016967 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | 0.010544 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | -0.008545 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | 0.006634 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.013870 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.020077 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.008067 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.017309 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | -0.008545 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (-) 33639 | 0.010359 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.017108 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.020179 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.011329 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.014199 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | 0.006634 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | (+) 32872 | -0.006302 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | (-) 32872 | 0.008120 |
| 3 2 3 2 | 2 8 1 1 | 257 232 | (-) 33128 | 0.007134 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.006855 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.009320 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.011161 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.006683 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.008083 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.006496 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.010536 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.018339 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.017668 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.022927 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | -0.009056 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.008622 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.013907 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.007376 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.008238 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.009671 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.010187 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.015412 |
| 3 3 3 3 | 8 2 1 1 | 263 257 | (-) 34710 | -0.006668 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.009913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9328
Printed all single excitations greater than 0.197526
Printed all double excitations greater than 0.006272
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= 0.342520
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277589 7.553577
2 0.342516 9.320342
Converged root to diff. 0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.987363181498608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6051 %
Double Excitation Contribution (+/-): 1.1826 % / 2.2123 %
||T1||/||T2|| : 5.3344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.772217 |
| 1 1 | 3 4 | 171 | | -0.482495 |
| 1 1 | 6 4 | 174 | | 0.211654 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.007884 |
| 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | 0.007903 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009118 |
| 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.008534 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.010444 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.010537 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.010966 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.023188 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.009404 |
| 1 1 1 1 | 10 1 4 4 | 178 169 | (-) 15922 | 0.018832 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.021647 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.019818 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.018290 |
| 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | 0.013030 |
| 1 1 1 1 | 23 1 4 4 | 191 169 | (-) 18314 | -0.007387 |
| 1 1 1 1 | 25 1 4 4 | 193 169 | (-) 18697 | -0.007634 |
| 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | -0.010373 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.013855 |
| 1 1 1 1 | 10 3 4 4 | 178 171 | (-) 15924 | -0.011122 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.013142 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.012420 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.010825 |
| 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | -0.008752 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.014954 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.016639 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | -0.024287 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | -0.027225 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.026680 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.029690 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.026235 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.029586 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.026625 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.031085 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.012005 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.013456 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | -0.008106 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.014794 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.017363 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | 0.007614 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.008980 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.009011 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.011903 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.007839 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | 0.008779 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.010161 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.014584 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.016947 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.015647 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.017799 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.016422 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.018907 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.015873 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.018846 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.008278 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.009231 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.009246 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.010904 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.007544 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.008767 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | -0.007722 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.014954 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.016639 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | -0.024287 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | -0.027225 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.026680 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.029690 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.026235 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.029586 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.026625 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.031085 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.012005 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.013456 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | -0.008106 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.014794 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.017363 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | 0.007614 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.008980 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.009011 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.011903 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.007839 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | 0.008779 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.010161 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.014584 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.016947 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.015647 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.017799 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.016422 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.018907 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.015873 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.018846 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.008278 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.009231 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.009246 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.010904 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.007544 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.008767 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | -0.007722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.196576
Printed all double excitations greater than 0.007370
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7232 %
Double Excitation Contribution (+/-): 0.9654 % / 1.3113 %
||T1||/||T2|| : 6.5515
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 | 225 | | 0.504457 |
| 2 2 | 2 1 | 226 | | 0.390617 |
| 3 3 | 1 1 | 256 | | 0.504457 |
| 3 3 | 2 1 | 257 | | 0.390617 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | 0.006262 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.012085 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.012191 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | -0.008610 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.007688 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | (+) 25378 | 0.009337 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | (-) 25378 | -0.009994 |
| 2 1 2 1 | 2 10 1 4 | 226 178 | (+) 25603 | 0.006357 |
| 2 1 2 1 | 2 10 1 4 | 226 178 | (-) 25603 | -0.006810 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | -0.009581 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.010523 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | (+) 25606 | -0.006949 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | (-) 25606 | 0.007358 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.008582 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.009467 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.006635 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007166 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.008254 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.009375 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.006415 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | 0.006262 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.012085 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.012191 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | -0.008610 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | 0.007688 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | (+) 32818 | 0.009337 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | (-) 32818 | -0.009994 |
| 3 1 3 1 | 2 10 1 4 | 257 178 | (+) 33074 | 0.006357 |
| 3 1 3 1 | 2 10 1 4 | 257 178 | (-) 33074 | -0.006810 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | -0.009581 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.010523 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | (+) 33077 | -0.006949 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | (-) 33077 | 0.007358 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.008582 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.009467 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.006635 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.007166 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.008254 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.009375 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.006415 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.009552 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.016930 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.016433 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.021559 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | -0.008534 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.008163 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.013167 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.006997 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007828 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.009268 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.009917 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.015235 |
| 2 2 2 2 | 8 2 1 1 | 232 226 | (-) 27022 | -0.006603 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | -0.009913 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | 0.006159 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | -0.006199 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.018160 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.021051 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.008551 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.019148 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.014973 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.017526 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.014175 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.017028 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.018031 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | (+) 34678 | -0.006721 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | (-) 34678 | -0.006868 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.006496 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.008990 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.010374 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | 0.006193 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.021051 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.008551 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.021678 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.015817 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.008100 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.016063 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.008536 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.012706 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.012563 |
| 3 2 3 2 | 8 2 1 1 | 263 226 | (+) 34679 | -0.006423 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | -0.006947 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | -0.007767 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.019148 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.014973 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.015817 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.008100 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.010366 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | 0.008227 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | -0.006479 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.017526 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.014175 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.016063 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.008536 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | 0.008227 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.010023 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.017028 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.018031 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.012706 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.012563 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | -0.006479 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | (+) 32872 | -0.006721 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | (-) 32872 | 0.006868 |
| 3 2 3 2 | 2 8 1 1 | 257 232 | (+) 33128 | -0.006423 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.006496 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.008990 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.010374 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.006947 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.007767 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.006193 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.009552 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.016930 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.016433 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.021559 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | -0.008534 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.008163 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.013167 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.006997 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007828 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.009268 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.009917 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.015235 |
| 3 3 3 3 | 8 2 1 1 | 263 257 | (-) 34710 | -0.006603 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.009913 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | 0.006159 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | -0.006199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9111
Printed all single excitations greater than 0.197710
Printed all double excitations greater than 0.006036
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.277589
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277689 7.556307
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.277689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277690 7.556338
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 -107.052189120249935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6998 %
Double Excitation Contribution (+/-): 1.1416 % / 2.1585 %
||T1||/||T2|| : 5.4131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.772504 |
| 1 1 | 3 4 | 171 | | -0.482689 |
| 1 1 | 6 4 | 174 | | 0.211734 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.007860 |
| 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | 0.007851 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009069 |
| 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.008509 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.010420 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.010550 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.010745 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.022756 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.009266 |
| 1 1 1 1 | 10 1 4 4 | 178 169 | (-) 15922 | 0.018596 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.021434 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.019704 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.018222 |
| 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | 0.012999 |
| 1 1 1 1 | 23 1 4 4 | 191 169 | (-) 18314 | -0.007371 |
| 1 1 1 1 | 25 1 4 4 | 193 169 | (-) 18697 | -0.007627 |
| 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | -0.010402 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.013600 |
| 1 1 1 1 | 10 3 4 4 | 178 171 | (-) 15924 | -0.010988 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.013017 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.012351 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.010787 |
| 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | -0.008729 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.014457 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.016173 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | -0.023585 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | -0.026567 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.026038 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.029074 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.025675 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.029056 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.026280 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.030745 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.011841 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.013302 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | -0.008084 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.014714 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.017288 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | 0.007597 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.008965 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.009009 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.011898 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.007769 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | 0.008489 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.009889 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.014174 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.016564 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.015275 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.017442 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.016092 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.018599 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.015672 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.018648 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.008177 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.009136 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.009197 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.010857 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.007539 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.008649 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | -0.007647 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.014457 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.016173 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | -0.023585 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | -0.026567 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.026038 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.029074 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.025675 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.029056 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.026280 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.030745 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.011841 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.013302 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | -0.008084 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.014714 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.017288 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | 0.007597 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.008965 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.009009 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.011898 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.007769 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | 0.008489 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.009889 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.014174 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.016564 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.015275 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.017442 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.016092 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.018599 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.015672 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.018648 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.008177 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.009136 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.009197 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.010857 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.007539 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.008649 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | -0.007647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.196672
Printed all double excitations greater than 0.007267
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
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= 0.367355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2843824863 7.7384410967
2 0.3480429981 9.4707317433
3 0.3664542903 9.9717284896
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.045496959835205
@@ 2 2 -106.981836447996670
@@ 2 3 -106.963425155779845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8432 %
Double Excitation Contribution : 8.1568 %
||T1||/||T2|| : 3.3555
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 | 125 | | 0.763277 |
| 1 2 | 3 1 | 127 | | -0.464367 |
| 1 2 | 6 1 | 130 | | 0.198660 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.063408 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.063839 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.068695 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | -0.057392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9240
Printed all single excitations greater than 0.191670
Printed all double excitations greater than 0.057120
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9424 %
Double Excitation Contribution : 8.0576 %
||T1||/||T2|| : 3.3780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.743227 |
| 2 1 | 2 4 | 95 | | 0.519980 |
| 2 1 | 3 4 | 96 | | 0.215124 |
| 2 1 | 4 4 | 97 | | -0.203605 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.056866 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.059688 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.057834 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.060519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.191773
Printed all double excitations greater than 0.056772
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3243 %
Double Excitation Contribution : 7.6757 %
||T1||/||T2|| : 3.4682
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 | 126 | | 0.797714 |
| 1 2 | 4 1 | 128 | | 0.360088 |
| 1 2 | 7 1 | 131 | | 0.256252 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | -0.067130 |
| 2 1 1 1 | 17 16 4 4 | 110 184 | 35978 | 0.059058 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | -0.072332 |
| 1 1 2 1 | 16 16 1 4 | 140 184 | 36008 | -0.058320 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | -0.060469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9230
Printed all single excitations greater than 0.192171
Printed all double excitations greater than 0.055410
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= 0.366454
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284381 7.738401
2 0.348041 9.470680
3 0.366452 9.971676
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.963427094083144
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8432 %
Double Excitation Contribution : 8.1568 %
||T1||/||T2|| : 3.3555
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 | 125 | | 0.763277 |
| 1 2 | 3 1 | 127 | | -0.464367 |
| 1 2 | 6 1 | 130 | | 0.198660 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.063408 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.063839 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.068695 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | -0.057392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9240
Printed all single excitations greater than 0.191670
Printed all double excitations greater than 0.057120
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9424 %
Double Excitation Contribution : 8.0576 %
||T1||/||T2|| : 3.3780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.743227 |
| 2 1 | 2 4 | 95 | | 0.519980 |
| 2 1 | 3 4 | 96 | | 0.215124 |
| 2 1 | 4 4 | 97 | | -0.203605 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.056866 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.059688 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.057834 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.060519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.191773
Printed all double excitations greater than 0.056772
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3243 %
Double Excitation Contribution : 7.6757 %
||T1||/||T2|| : 3.4682
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 | 126 | | 0.797715 |
| 1 2 | 4 1 | 128 | | 0.360089 |
| 1 2 | 7 1 | 131 | | 0.256252 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | -0.067130 |
| 2 1 1 1 | 17 16 4 4 | 110 184 | 35978 | 0.059058 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | -0.072332 |
| 1 1 2 1 | 16 16 1 4 | 140 184 | 36008 | -0.058320 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | -0.060469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9230
Printed all single excitations greater than 0.192171
Printed all double excitations greater than 0.055410
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= 0.348041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284391 7.738667
2 0.348062 9.471260
Converged root to diff. -0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.981817038644081
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8928 %
Double Excitation Contribution : 8.1072 %
||T1||/||T2|| : 3.3667
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 | 125 | | 0.763500 |
| 1 2 | 3 1 | 127 | | -0.464490 |
| 1 2 | 6 1 | 130 | | 0.198694 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.063126 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.063605 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.068543 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | -0.057228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9242
Printed all single excitations greater than 0.191721
Printed all double excitations greater than 0.056946
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9939 %
Double Excitation Contribution : 8.0061 %
||T1||/||T2|| : 3.3898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.743502 |
| 2 1 | 2 4 | 95 | | 0.520081 |
| 2 1 | 3 4 | 96 | | 0.215166 |
| 2 1 | 4 4 | 97 | | -0.203579 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.059511 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.057509 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.060343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.191827
Printed all double excitations greater than 0.056590
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.284391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284418 7.739406
Converged root to diff. -0.000027 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.045461500107692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0455 %
Double Excitation Contribution : 7.9545 %
||T1||/||T2|| : 3.4017
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 | 125 | | 0.764191 |
| 1 2 | 3 1 | 127 | | -0.464828 |
| 1 2 | 6 1 | 130 | | 0.198788 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.062265 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.062883 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.068074 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | -0.056703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9248
Printed all single excitations greater than 0.191881
Printed all double excitations greater than 0.056407
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
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= 0.364303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2823319261 7.6826425154
2 0.3462691912 9.4224640012
3 0.3638485510 9.9008227154
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.047547520028743
@@ 2 2 -106.983610254935684
@@ 2 3 -106.966030895116049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1614 %
Double Excitation Contribution (+/-): 0.8018 % / 2.0368 %
||T1||/||T2|| : 5.8505
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 | 125 | | 0.773294 |
| 1 2 | 2 1 | 126 | | 0.209197 |
| 1 2 | 3 1 | 127 | | -0.475582 |
| 1 2 | 6 1 | 130 | | 0.204912 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.034214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.197141
Printed all double excitations greater than 0.033696
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0033 %
Double Excitation Contribution (+/-): 0.9643 % / 2.0324 %
||T1||/||T2|| : 5.6895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.749961 |
| 2 1 | 2 4 | 95 | | 0.540511 |
| 2 1 | 3 4 | 96 | | 0.230129 |
| 2 1 | 4 4 | 97 | | -0.221506 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.007845 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.008684 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.008529 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.007520 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.009839 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.010251 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.010641 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.023022 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.008373 |
| 2 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.018643 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.021144 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.014628 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.015553 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.023287 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.025034 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.026259 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.028626 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.024234 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.026691 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.026147 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.030076 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.010050 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.011351 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.008182 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.008880 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.014036 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.016392 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.007163 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.008434 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.008488 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.011226 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.015081 |
| 2 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | -0.012294 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.014332 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013347 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.012209 |
| 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.008933 |
| 2 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.007197 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.008955 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.016492 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.012050 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.018541 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.012156 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.019226 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.017296 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.020442 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | -0.007398 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.009212 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.010135 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.011714 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.008208 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.009782 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.010553 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.016111 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.017472 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.017187 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.019034 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.017605 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.019375 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.017518 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.020391 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.008268 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.009114 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.009946 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.011611 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.008099 |
| 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007340 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007615 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.018785 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.018388 |
| 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | -0.011582 |
| 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.009440 |
| 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.007038 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.014741 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | -0.013554 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | 0.024502 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.023026 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.028449 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.021192 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.026573 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.026048 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.030213 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | -0.009615 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | 0.011344 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | -0.008153 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | 0.008840 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.014158 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.016463 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | 0.007279 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | -0.008477 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | 0.007053 |
| 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | -0.007170 |
| 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | 0.008092 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.008711 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.011317 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | 0.007304 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | 0.008059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.196981
Printed all double excitations greater than 0.006924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2889 %
Double Excitation Contribution (+/-): 0.7643 % / 1.9467 %
||T1||/||T2|| : 5.9905
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 | 125 | | -0.219264 |
| 1 2 | 2 1 | 126 | | 0.792137 |
| 1 2 | 4 1 | 128 | | 0.383387 |
| 1 2 | 7 1 | 131 | | 0.282529 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.035116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.197270
Printed all double excitations greater than 0.032931
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= 0.363849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.282327 7.682519
2 0.346264 9.422333
3 0.363844 9.900707
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.966035165601866
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1614 %
Double Excitation Contribution (+/-): 0.8018 % / 2.0368 %
||T1||/||T2|| : 5.8505
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 | 125 | | 0.773294 |
| 1 2 | 2 1 | 126 | | 0.209195 |
| 1 2 | 3 1 | 127 | | -0.475582 |
| 1 2 | 6 1 | 130 | | 0.204913 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.034214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.197141
Printed all double excitations greater than 0.033696
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0033 %
Double Excitation Contribution (+/-): 0.9643 % / 2.0324 %
||T1||/||T2|| : 5.6895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.749961 |
| 2 1 | 2 4 | 95 | | 0.540511 |
| 2 1 | 3 4 | 96 | | 0.230129 |
| 2 1 | 4 4 | 97 | | -0.221506 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.007845 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.008684 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.008529 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.007520 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.009839 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.010251 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.010641 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.023022 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.008373 |
| 2 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.018643 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.021144 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.014628 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.015553 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.023287 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.025034 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.026259 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.028626 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.024234 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.026691 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.026147 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.030076 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.010050 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.011351 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.008182 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.008880 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.014036 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.016392 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.007163 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.008434 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.008488 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.011226 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.015081 |
| 2 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | -0.012294 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.014332 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013347 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.012209 |
| 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.008933 |
| 2 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.007197 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.008955 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.016492 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.012050 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.018541 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.012156 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.019226 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.017296 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.020442 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | -0.007398 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.009212 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.010135 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.011714 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.008208 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.009782 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.010553 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.016111 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.017472 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.017187 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.019034 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.017605 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.019375 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.017518 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.020391 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.008268 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.009114 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.009946 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.011611 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.008099 |
| 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007340 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007615 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.018785 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.018388 |
| 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | -0.011582 |
| 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.009440 |
| 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.007038 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.014741 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | -0.013554 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | 0.024502 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.023026 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.028449 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.021192 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.026573 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.026048 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.030213 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | -0.009615 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | 0.011344 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | -0.008153 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | 0.008840 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.014158 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.016463 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | 0.007279 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | -0.008477 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | 0.007053 |
| 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | -0.007170 |
| 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | 0.008092 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.008711 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.011317 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | 0.007304 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | 0.008059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.196981
Printed all double excitations greater than 0.006924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2889 %
Double Excitation Contribution (+/-): 0.7643 % / 1.9467 %
||T1||/||T2|| : 5.9905
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 | 125 | | -0.219261 |
| 1 2 | 2 1 | 126 | | 0.792137 |
| 1 2 | 4 1 | 128 | | 0.383387 |
| 1 2 | 7 1 | 131 | | 0.282529 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.035116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.197270
Printed all double excitations greater than 0.032931
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= 0.346264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.282330 7.682596
2 0.346281 9.422798
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.983597981033256
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1799 %
Double Excitation Contribution (+/-): 0.7955 % / 2.0246 %
||T1||/||T2|| : 5.8702
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 | 125 | | 0.773378 |
| 1 2 | 2 1 | 126 | | 0.209224 |
| 1 2 | 3 1 | 127 | | -0.475627 |
| 1 2 | 6 1 | 130 | | 0.204914 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.034139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.197160
Printed all double excitations greater than 0.033586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0239 %
Double Excitation Contribution (+/-): 0.9566 % / 2.0195 %
||T1||/||T2|| : 5.7097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.750081 |
| 2 1 | 2 4 | 95 | | 0.540553 |
| 2 1 | 3 4 | 96 | | 0.230152 |
| 2 1 | 4 4 | 97 | | -0.221449 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.007831 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.008672 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.008522 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.007514 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.009833 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.010255 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.010582 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.022906 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.008337 |
| 2 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.018579 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.021088 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.014502 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.015434 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.023112 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.024866 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.026091 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.028464 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.024099 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.026559 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.026059 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.029988 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.010017 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.011318 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.008171 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.008870 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.014020 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.016375 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.007161 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.008432 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.008491 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.011227 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.015012 |
| 2 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | -0.012256 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.014298 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013327 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.012197 |
| 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.008926 |
| 2 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.007199 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.008883 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.016395 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.011979 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.018449 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.012100 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.019148 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.017242 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.020389 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | -0.007376 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.009186 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.010122 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.011701 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.008206 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.009709 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.010484 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.016008 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.017374 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.017090 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.018941 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.017521 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.019295 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.017464 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.020338 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.008243 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.009090 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.009934 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.011600 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.008098 |
| 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007321 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007594 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.018754 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.018369 |
| 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | -0.011575 |
| 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.009446 |
| 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.007045 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.014619 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | -0.013452 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | 0.024335 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.022877 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.028290 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.021076 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.026441 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.025960 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.030125 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | -0.009583 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | 0.011309 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | -0.008142 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | 0.008830 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.014141 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.016446 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | 0.007277 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | -0.008474 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | 0.007049 |
| 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | -0.007171 |
| 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | 0.008080 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.008713 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.011316 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | 0.007282 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | 0.008045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.197001
Printed all double excitations greater than 0.006901
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.282330
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.282318 7.682266
Converged root to diff. 0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.047561339189187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2415 %
Double Excitation Contribution (+/-): 0.7741 % / 1.9844 %
||T1||/||T2|| : 5.9373
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 | 125 | | 0.773625 |
| 1 2 | 2 1 | 126 | | 0.209336 |
| 1 2 | 3 1 | 127 | | -0.475735 |
| 1 2 | 6 1 | 130 | | 0.204937 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.033884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.197222
Printed all double excitations greater than 0.033217
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
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= 0.367355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2843824863 7.7384410967
2 0.3480429981 9.4707317433
3 0.3664542903 9.9717284896
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.045496959835177
@@ 3 2 -106.981836447996670
@@ 3 3 -106.963425155779831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8432 %
Double Excitation Contribution : 8.1568 %
||T1||/||T2|| : 3.3555
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 | 141 | | 0.763277 |
| 1 3 | 3 1 | 143 | | -0.464367 |
| 1 3 | 6 1 | 146 | | 0.198660 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | -0.057392 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.063408 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.063839 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.068695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9240
Printed all single excitations greater than 0.191670
Printed all double excitations greater than 0.057120
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9424 %
Double Excitation Contribution : 8.0576 %
||T1||/||T2|| : 3.3780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.743227 |
| 3 1 | 2 4 | 95 | | 0.519980 |
| 3 1 | 3 4 | 96 | | 0.215124 |
| 3 1 | 4 4 | 97 | | -0.203605 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.057834 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.060519 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.056866 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.059688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.191773
Printed all double excitations greater than 0.056772
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3243 %
Double Excitation Contribution : 7.6757 %
||T1||/||T2|| : 3.4682
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 | 142 | | 0.797714 |
| 1 3 | 4 1 | 144 | | 0.360088 |
| 1 3 | 7 1 | 147 | | 0.256252 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | -0.067130 |
| 3 1 1 1 | 13 40 1 4 | 13 208 | 40585 | 0.059058 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | -0.072332 |
| 1 1 3 1 | 37 39 1 4 | 177 207 | 40553 | -0.058320 |
| 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | -0.060469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9230
Printed all single excitations greater than 0.192171
Printed all double excitations greater than 0.055410
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= 0.366454
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284381 7.738401
2 0.348041 9.470680
3 0.366452 9.971676
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.963427094083130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8432 %
Double Excitation Contribution : 8.1568 %
||T1||/||T2|| : 3.3555
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 | 141 | | 0.763277 |
| 1 3 | 3 1 | 143 | | -0.464367 |
| 1 3 | 6 1 | 146 | | 0.198660 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | -0.057392 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.063408 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.063839 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.068695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9240
Printed all single excitations greater than 0.191670
Printed all double excitations greater than 0.057120
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9424 %
Double Excitation Contribution : 8.0576 %
||T1||/||T2|| : 3.3780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.743227 |
| 3 1 | 2 4 | 95 | | 0.519980 |
| 3 1 | 3 4 | 96 | | 0.215124 |
| 3 1 | 4 4 | 97 | | -0.203605 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.057834 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.060519 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.056866 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.059688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.191773
Printed all double excitations greater than 0.056772
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3243 %
Double Excitation Contribution : 7.6757 %
||T1||/||T2|| : 3.4682
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 | 142 | | 0.797715 |
| 1 3 | 4 1 | 144 | | 0.360089 |
| 1 3 | 7 1 | 147 | | 0.256252 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | -0.067130 |
| 3 1 1 1 | 13 40 1 4 | 13 208 | 40585 | 0.059058 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | -0.072332 |
| 1 1 3 1 | 37 39 1 4 | 177 207 | 40553 | -0.058320 |
| 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | -0.060469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9230
Printed all single excitations greater than 0.192171
Printed all double excitations greater than 0.055410
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= 0.348041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284391 7.738667
2 0.348062 9.471260
Converged root to diff. -0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.981817038644081
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8928 %
Double Excitation Contribution : 8.1072 %
||T1||/||T2|| : 3.3667
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 | 141 | | 0.763500 |
| 1 3 | 3 1 | 143 | | -0.464490 |
| 1 3 | 6 1 | 146 | | 0.198694 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | -0.057228 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.063126 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.063605 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.068543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9242
Printed all single excitations greater than 0.191721
Printed all double excitations greater than 0.056946
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9939 %
Double Excitation Contribution : 8.0061 %
||T1||/||T2|| : 3.3898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.743502 |
| 3 1 | 2 4 | 95 | | 0.520081 |
| 3 1 | 3 4 | 96 | | 0.215166 |
| 3 1 | 4 4 | 97 | | -0.203579 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.057509 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.060343 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.059511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.191827
Printed all double excitations greater than 0.056590
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.284391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284418 7.739406
Converged root to diff. -0.000027 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.045461500107663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0455 %
Double Excitation Contribution : 7.9545 %
||T1||/||T2|| : 3.4017
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 | 141 | | 0.764191 |
| 1 3 | 3 1 | 143 | | -0.464828 |
| 1 3 | 6 1 | 146 | | 0.198788 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | -0.056703 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.062265 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.062883 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.068074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9248
Printed all single excitations greater than 0.191881
Printed all double excitations greater than 0.056407
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
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= 0.364303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2823319261 7.6826425154
2 0.3462691912 9.4224640012
3 0.3638485510 9.9008227154
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.047547520028729
@@ 3 2 -106.983610254935684
@@ 3 3 -106.966030895116020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1614 %
Double Excitation Contribution (+/-): 0.8018 % / 2.0368 %
||T1||/||T2|| : 5.8505
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 | 141 | | 0.773294 |
| 1 3 | 2 1 | 142 | | 0.209197 |
| 1 3 | 3 1 | 143 | | -0.475582 |
| 1 3 | 6 1 | 146 | | 0.204912 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.034214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.197141
Printed all double excitations greater than 0.033696
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0033 %
Double Excitation Contribution (+/-): 0.9643 % / 2.0324 %
||T1||/||T2|| : 5.6895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.749961 |
| 3 1 | 2 4 | 95 | | 0.540511 |
| 3 1 | 3 4 | 96 | | 0.230129 |
| 3 1 | 4 4 | 97 | | -0.221506 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.007845 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.008684 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.008529 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.007520 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.009839 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.010251 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.010641 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.023022 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.008373 |
| 3 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.018643 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.021144 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.014741 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.013554 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.024502 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.023026 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.028449 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.021192 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.026573 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.026048 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.030213 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.009615 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.011344 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.008153 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.008840 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.014158 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.016463 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.007279 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.008477 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.008711 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.011317 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.015081 |
| 3 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | -0.012294 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.014332 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013347 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.012209 |
| 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.008933 |
| 3 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.007197 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.010553 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.017472 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.019034 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.019375 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.020391 |
| 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.009114 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.011611 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.008099 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.008955 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.016492 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.012050 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.018541 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.012156 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.019226 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.017296 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.020442 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.007398 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.009212 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.010135 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.011714 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.008208 |
| 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007615 |
| 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007340 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.018785 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.018388 |
| 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | -0.011582 |
| 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.009440 |
| 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.007038 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.015553 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | 0.025034 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.028626 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.026691 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.030076 |
| 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | 0.011351 |
| 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | 0.008880 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.016392 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | -0.008434 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.011226 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | 0.007053 |
| 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | -0.007170 |
| 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | 0.007304 |
| 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | 0.008059 |
| 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | 0.008092 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.014628 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | 0.023287 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.026259 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.024234 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.026147 |
| 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | 0.010050 |
| 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | 0.008182 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.014036 |
| 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | -0.007163 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.008488 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.009782 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.016111 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.017187 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.017605 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.017518 |
| 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | 0.008268 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.009946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.196981
Printed all double excitations greater than 0.006924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2889 %
Double Excitation Contribution (+/-): 0.7643 % / 1.9467 %
||T1||/||T2|| : 5.9905
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 | 141 | | -0.219264 |
| 1 3 | 2 1 | 142 | | 0.792137 |
| 1 3 | 4 1 | 144 | | 0.383387 |
| 1 3 | 7 1 | 147 | | 0.282529 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.035116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.197270
Printed all double excitations greater than 0.032931
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= 0.363849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.282327 7.682519
2 0.346264 9.422333
3 0.363844 9.900707
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.966035165601852
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1614 %
Double Excitation Contribution (+/-): 0.8018 % / 2.0368 %
||T1||/||T2|| : 5.8505
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 | 141 | | 0.773294 |
| 1 3 | 2 1 | 142 | | 0.209195 |
| 1 3 | 3 1 | 143 | | -0.475582 |
| 1 3 | 6 1 | 146 | | 0.204913 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.034214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.197141
Printed all double excitations greater than 0.033696
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0033 %
Double Excitation Contribution (+/-): 0.9643 % / 2.0324 %
||T1||/||T2|| : 5.6895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.749961 |
| 3 1 | 2 4 | 95 | | 0.540511 |
| 3 1 | 3 4 | 96 | | 0.230129 |
| 3 1 | 4 4 | 97 | | -0.221506 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.007845 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.008684 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.008529 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.007520 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.009839 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.010251 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.010641 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.023022 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.008373 |
| 3 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.018643 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.021144 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.014741 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.013554 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.024502 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.023026 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.028449 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.021192 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.026573 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.026048 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.030213 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.009615 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.011344 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.008153 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.008840 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.014158 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.016463 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.007279 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.008477 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.008711 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.011317 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.015081 |
| 3 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | -0.012294 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.014332 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013347 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.012209 |
| 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.008933 |
| 3 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.007197 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.010553 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.017472 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.019034 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.019375 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.020391 |
| 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.009114 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.011611 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.008099 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.008955 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.016492 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.012050 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.018541 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.012156 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.019226 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.017296 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.020442 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.007398 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.009212 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.010135 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.011714 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.008208 |
| 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007615 |
| 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007340 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.018785 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.018388 |
| 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | -0.011582 |
| 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.009440 |
| 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.007038 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.015553 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | 0.025034 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.028626 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.026691 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.030076 |
| 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | 0.011351 |
| 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | 0.008880 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.016392 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | -0.008434 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.011226 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | 0.007053 |
| 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | -0.007170 |
| 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | 0.007304 |
| 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | 0.008059 |
| 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | 0.008092 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.014628 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | 0.023287 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.026259 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.024234 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.026147 |
| 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | 0.010050 |
| 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | 0.008182 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.014036 |
| 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | -0.007163 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.008488 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.009782 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.016111 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.017187 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.017605 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.017518 |
| 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | 0.008268 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.009946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.196981
Printed all double excitations greater than 0.006924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2889 %
Double Excitation Contribution (+/-): 0.7643 % / 1.9467 %
||T1||/||T2|| : 5.9905
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 | 141 | | -0.219261 |
| 1 3 | 2 1 | 142 | | 0.792137 |
| 1 3 | 4 1 | 144 | | 0.383387 |
| 1 3 | 7 1 | 147 | | 0.282529 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.035116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.197270
Printed all double excitations greater than 0.032931
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= 0.346264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.282330 7.682596
2 0.346281 9.422798
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.983597981033256
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1799 %
Double Excitation Contribution (+/-): 0.7955 % / 2.0246 %
||T1||/||T2|| : 5.8702
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 | 141 | | 0.773378 |
| 1 3 | 2 1 | 142 | | 0.209224 |
| 1 3 | 3 1 | 143 | | -0.475627 |
| 1 3 | 6 1 | 146 | | 0.204914 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.034139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.197160
Printed all double excitations greater than 0.033586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0239 %
Double Excitation Contribution (+/-): 0.9566 % / 2.0195 %
||T1||/||T2|| : 5.7097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.750081 |
| 3 1 | 2 4 | 95 | | 0.540553 |
| 3 1 | 3 4 | 96 | | 0.230152 |
| 3 1 | 4 4 | 97 | | -0.221449 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.007831 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.008672 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.008522 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.007514 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.009833 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.010255 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.010582 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.022906 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.008337 |
| 3 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.018579 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.021088 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.014619 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.013452 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.024335 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.022877 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.028290 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.021076 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.026441 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.025960 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.030125 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.009583 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.011309 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.008142 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.008830 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.014141 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.016446 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.007277 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.008474 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.008713 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.011316 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.015012 |
| 3 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | -0.012256 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.014298 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013327 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.012197 |
| 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.008926 |
| 3 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.007199 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.010484 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.017374 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.018941 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.019295 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.020338 |
| 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.009090 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.011600 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.008098 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.008883 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.016395 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.011979 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.018449 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.012100 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.019148 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.017242 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.020389 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.007376 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.009186 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.010122 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.011701 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.008206 |
| 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007594 |
| 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007321 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.018754 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.018369 |
| 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | -0.011575 |
| 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.009446 |
| 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.007045 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.015434 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | 0.024866 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.028464 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.026559 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.029988 |
| 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | 0.011318 |
| 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | 0.008870 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.016375 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | -0.008432 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.011227 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | 0.007049 |
| 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | -0.007171 |
| 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | 0.007282 |
| 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | 0.008045 |
| 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | 0.008080 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.014502 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | 0.023112 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.026091 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.024099 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.026059 |
| 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | 0.010017 |
| 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | 0.008171 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.014020 |
| 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | -0.007161 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.008491 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.009709 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.016008 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.017090 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.017521 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.017464 |
| 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | 0.008243 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.009934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.197001
Printed all double excitations greater than 0.006901
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.282330
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.282318 7.682266
Converged root to diff. 0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.047561339189159
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2415 %
Double Excitation Contribution (+/-): 0.7741 % / 1.9844 %
||T1||/||T2|| : 5.9373
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 | 141 | | 0.773625 |
| 1 3 | 2 1 | 142 | | 0.209336 |
| 1 3 | 3 1 | 143 | | -0.475735 |
| 1 3 | 6 1 | 146 | | 0.204937 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.033884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.197222
Printed all double excitations greater than 0.033217
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 74578
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= 0.424596
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3512347413 9.5575834932
2 0.3526193164 9.5952596996
3 0.4235896616 11.5264610304
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.978644704819501
@@ 4 2 -106.977260129667314
@@ 4 3 -106.906289784466679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1876 %
Double Excitation Contribution : 7.8124 %
||T1||/||T2|| : 3.4351
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 | 96 | | 0.527887 |
| 2 3 | 2 1 | 97 | | 0.366701 |
| 3 2 | 1 1 | 65 | | 0.527887 |
| 3 2 | 2 1 | 66 | | 0.366701 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.011487 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.013447 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.011441 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.023316 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.037674 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.043739 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.041495 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.047333 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.019229 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.017339 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.028052 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.014746 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.016290 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012407 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.022328 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.034920 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.039492 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.036747 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.040466 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.015821 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.013810 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.022499 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.011563 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.013216 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.012284 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.016305 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.026176 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.028914 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.029309 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.031468 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.014586 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.019269 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.011355 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.012241 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.027757 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.021753 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.022814 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.020240 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.019965 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | 0.011745 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.022328 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.034920 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.039492 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.036747 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.040466 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.015821 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.013810 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.022499 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.016782 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.013473 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.014546 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.013895 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.012284 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.019269 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.011355 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.011832 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.012734 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.012241 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.027757 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.021753 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.022814 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.020240 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.019965 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.016221 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024814 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.025947 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.026614 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.026772 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.012713 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.015625 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.011832 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.012734 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.011487 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.013447 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.011441 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.011563 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.013216 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.023316 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.037674 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.043739 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.041495 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.047333 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.019229 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.017339 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.028052 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.016221 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024814 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.025947 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.026614 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.026772 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.012713 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | 0.011745 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.016782 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | 0.013473 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.014546 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.013894 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.011334 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.014746 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016290 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012407 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015625 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.016305 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.026176 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.028914 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.029309 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.031468 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.014586 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.011334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9414
Printed all single excitations greater than 0.192029
Printed all double excitations greater than 0.011180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3864 %
Double Excitation Contribution : 7.6136 %
||T1||/||T2|| : 3.4835
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 | 96 | | 0.530685 |
| 2 3 | 2 1 | 97 | | 0.364931 |
| 3 2 | 1 1 | 65 | | -0.530685 |
| 3 2 | 2 1 | 66 | | -0.364931 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.011521 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.013501 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.011488 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.022364 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037034 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.043503 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.041290 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.047355 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.019189 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.017410 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.028082 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.014760 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016302 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012434 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.022364 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035007 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.039647 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.036898 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.040696 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.015908 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.013929 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.022637 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.011638 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.013312 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.012197 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.013928 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.024404 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.027798 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.028446 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.030868 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.014317 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.018978 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.011179 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.012289 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.027906 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.021862 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.022933 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.020334 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.020059 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | 0.011800 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.022364 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.035007 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.039647 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.036898 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.040696 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.015908 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.013929 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.022637 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.016675 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.013381 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.014458 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.013807 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.012197 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.018978 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.011179 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.012015 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.012289 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.027906 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | -0.021862 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.022933 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.020334 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.020059 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.015955 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.024404 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.025685 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.026288 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.026651 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.012627 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015572 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.012015 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.011521 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.013501 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.011488 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.011638 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.013312 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.022364 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.037034 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.043503 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.041290 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.047355 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.019189 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.017410 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.028082 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.015955 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024404 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.025685 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.026288 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.026651 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.012627 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.011800 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.016675 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | -0.013381 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.014458 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.013807 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.014760 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016302 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012434 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015572 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.013928 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.024404 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.027798 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.028446 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.030868 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.014317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.192236
Printed all double excitations greater than 0.011037
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1546 %
Double Excitation Contribution : 7.8454 %
||T1||/||T2|| : 3.4273
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 | 96 | | -0.402236 |
| 2 3 | 2 1 | 97 | | 0.503204 |
| 2 3 | 4 1 | 99 | | -0.203239 |
| 3 2 | 1 1 | 65 | | -0.402224 |
| 3 2 | 2 1 | 66 | | 0.503188 |
| 3 2 | 4 1 | 68 | | -0.203233 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.018282 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.028171 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.034702 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.030836 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.037283 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.013495 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.014905 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.021596 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.011277 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.012402 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.017575 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.025039 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.031530 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.026394 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.031885 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.012512 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.017141 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.018305 |
| 4 1 1 1 | 6 38 1 3 | 6 150 | 57196 | 0.011802 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.020229 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.036100 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.040190 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.039879 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.044179 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.019066 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.015616 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.026695 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.014095 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.015548 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | 0.011599 |
| 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.015560 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | 0.012165 |
| 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | -0.015988 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | 0.013528 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.023521 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | -0.018046 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.018605 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.015621 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.016641 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.017575 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.025040 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.031531 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.026395 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.031886 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.012512 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.017141 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.024904 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.019824 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.021017 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.019301 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.018306 |
| 4 1 1 1 | 4 52 4 4 | 52 220 | 66062 | 0.011802 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.026696 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.014096 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.015549 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | 0.011599 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.023520 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | -0.018046 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.018604 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.015621 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.016640 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | -0.012826 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.017764 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.034089 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.035643 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.035795 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.037457 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.016177 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.012018 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.021484 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | 0.012641 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.018282 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.028172 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.034703 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.030837 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.037284 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.013495 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.014905 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.021596 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.017765 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.034090 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.035644 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.035797 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.037458 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.016177 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.012018 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.024903 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | 0.019823 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.021016 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.019301 |
| 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.015368 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | 0.014301 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.016867 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.016172 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.011277 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.012402 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | -0.012827 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.021485 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | 0.012642 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.020230 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.036102 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.040192 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.039880 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.044180 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.019067 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.015617 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.015560 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | 0.012166 |
| 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | -0.015989 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | 0.013529 |
| 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.015369 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | 0.014302 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.016867 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.016173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.191994
Printed all double excitations greater than 0.011204
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= 0.423590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.351233 9.557546
2 0.352620 9.595266
3 0.423588 11.526406
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.906291790683909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1876 %
Double Excitation Contribution : 7.8124 %
||T1||/||T2|| : 3.4351
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 | 96 | | 0.527889 |
| 2 3 | 2 1 | 97 | | 0.366698 |
| 3 2 | 1 1 | 65 | | 0.527889 |
| 3 2 | 2 1 | 66 | | 0.366698 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.011487 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.013447 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.011441 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.023316 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.037674 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.043739 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.041495 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.047333 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.019229 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.017339 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.028052 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.014746 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.016290 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012407 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.022328 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.034921 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.039492 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.036748 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.040466 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.015821 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.013810 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.022499 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.011563 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.013216 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.012284 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.016305 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.026176 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.028913 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.029308 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.031468 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.014586 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.019269 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.011355 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.012241 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.027758 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.021753 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.022814 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.020241 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.019965 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | 0.011745 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.022328 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.034921 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.039492 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.036748 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.040466 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.015821 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.013810 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.022499 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.016782 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.013473 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.014546 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.013894 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.012284 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.019269 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.011355 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.011832 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.012734 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.012241 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.027758 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.021753 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.022814 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.020241 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.019965 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.016221 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024814 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.025947 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.026613 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.026772 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.012713 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.015625 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.011832 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.012734 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.011487 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.013447 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.011441 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.011563 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.013216 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.023316 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.037674 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.043739 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.041495 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.047333 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.019229 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.017339 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.028052 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.016221 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024814 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.025947 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.026613 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.026772 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.012713 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | 0.011745 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.016782 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | 0.013473 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.014546 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.013894 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.011334 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.014746 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016290 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012407 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015625 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.016305 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.026176 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.028913 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.029308 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.031468 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.014586 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.011334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9414
Printed all single excitations greater than 0.192029
Printed all double excitations greater than 0.011180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3889 %
Double Excitation Contribution : 7.6111 %
||T1||/||T2|| : 3.4841
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 | 96 | | 0.530699 |
| 2 3 | 2 1 | 97 | | 0.364925 |
| 3 2 | 1 1 | 65 | | -0.530699 |
| 3 2 | 2 1 | 66 | | -0.364925 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.011519 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.013499 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.011488 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.022356 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037022 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.043492 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.041285 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.047349 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.019187 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.017408 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.028081 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.014761 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016303 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012436 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.022356 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034997 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.039637 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.036891 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.040690 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.015907 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.013928 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.022637 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.011639 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.013313 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.012196 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.013925 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.024397 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.027791 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.028439 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.030862 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.014315 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.018976 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.011178 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.012287 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.027898 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.021858 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.022929 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.020332 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.020058 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | 0.011799 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.022356 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.034997 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.039637 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.036891 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.040690 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.015907 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.013928 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.022637 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.016670 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.013378 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.014455 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.013804 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.012196 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.018976 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.011178 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.012015 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.012287 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.027898 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | -0.021858 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.022929 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.020332 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.020058 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.015950 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.024397 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.025679 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.026281 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.026646 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.012624 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015570 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.012015 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.011519 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.013499 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.011488 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.011639 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.013313 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.022356 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.037022 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.043492 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.041285 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.047349 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.019187 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.017408 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.028081 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.015950 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024397 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.025679 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.026281 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.026646 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.012624 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.011799 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.016670 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | -0.013378 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.014455 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.013804 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.014761 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016303 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012436 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015570 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.013925 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.024397 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.027791 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.028439 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.030862 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.014315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.192238
Printed all double excitations greater than 0.011035
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1546 %
Double Excitation Contribution : 7.8454 %
||T1||/||T2|| : 3.4273
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 | 96 | | -0.402233 |
| 2 3 | 2 1 | 97 | | 0.503207 |
| 2 3 | 4 1 | 99 | | -0.203240 |
| 3 2 | 1 1 | 65 | | -0.402220 |
| 3 2 | 2 1 | 66 | | 0.503191 |
| 3 2 | 4 1 | 68 | | -0.203234 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.018281 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.028171 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.034702 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.030836 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.037282 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.013495 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.014905 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.021595 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.011277 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.012402 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.017574 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.025039 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.031529 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.026394 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.031884 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.012512 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.017141 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.018305 |
| 4 1 1 1 | 6 38 1 3 | 6 150 | 57196 | 0.011802 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.020229 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.036101 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.040190 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.039879 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.044179 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.019067 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.015616 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.026696 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.014095 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.015548 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | 0.011599 |
| 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.015560 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | 0.012165 |
| 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | -0.015989 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | 0.013529 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.023520 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | -0.018046 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.018605 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.015621 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.016640 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.017575 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.025039 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.031530 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.026395 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.031885 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.012512 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.017141 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.024904 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.019824 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.021017 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.019301 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.018306 |
| 4 1 1 1 | 4 52 4 4 | 52 220 | 66062 | 0.011802 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.026696 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.014096 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.015549 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | 0.011599 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.023520 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | -0.018046 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.018604 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.015621 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.016640 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | -0.012826 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.017764 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.034089 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.035643 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.035796 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.037457 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.016177 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.012018 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.021484 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | 0.012641 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.018282 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.028172 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.034703 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.030837 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.037284 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.013495 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.014905 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.021596 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.017765 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.034090 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.035644 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.035797 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.037458 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.016178 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.012018 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.024903 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | 0.019823 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.021016 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.019301 |
| 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.015369 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | 0.014301 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.016867 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.016172 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.011277 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.012402 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | -0.012827 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.021485 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | 0.012642 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.020230 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.036102 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.040192 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.039880 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.044180 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.019067 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.015617 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.015560 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | 0.012166 |
| 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | -0.015989 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | 0.013529 |
| 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.015369 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | 0.014302 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.016867 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.016173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.191994
Printed all double excitations greater than 0.011204
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= 0.352620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.351234 9.557562
2 0.352610 9.595010
Converged root to diff. 0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.977269321863318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3407 %
Double Excitation Contribution : 7.6593 %
||T1||/||T2|| : 3.4722
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 | 96 | | 0.528467 |
| 2 3 | 2 1 | 97 | | 0.366904 |
| 3 2 | 1 1 | 65 | | 0.528467 |
| 3 2 | 2 1 | 66 | | 0.366904 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.011435 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.013422 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.011463 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.022877 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.037016 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.043084 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.040952 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.046973 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.019078 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.017281 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.027976 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.014733 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.016297 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012444 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.021824 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.034174 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.038757 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.036142 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.040066 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.015657 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.013753 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.022416 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.011549 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.013221 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.012231 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.016085 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025818 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.028538 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.028992 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.031249 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.014487 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.019215 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.011351 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.011961 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.027162 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.021439 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.022560 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.020110 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.019877 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | 0.011722 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.021824 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.034174 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.038757 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.036142 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.040066 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.015657 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.013753 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.022416 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.016444 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.013292 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.014397 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.013810 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.012231 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.019215 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.011351 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.011096 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.011738 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.012671 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.011961 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.027162 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.021439 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.022560 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.020110 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.019877 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.015969 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024416 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.025535 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.026270 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.026536 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.012603 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.015568 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.011738 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.012671 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.011435 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.013422 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.011463 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.011549 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.013221 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.022877 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.037016 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.043084 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.040952 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.046973 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.019078 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.017281 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.027976 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.015969 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024416 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.025535 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.026270 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.026536 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.012603 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | 0.011722 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.016444 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | 0.013292 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.014397 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.013810 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.011096 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.011269 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.014733 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016297 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012444 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015568 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.016085 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025818 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.028538 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.028992 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.031249 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.014487 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.011269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.192188
Printed all double excitations greater than 0.011070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5431 %
Double Excitation Contribution : 7.4569 %
||T1||/||T2|| : 3.5228
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 | 96 | | 0.531275 |
| 2 3 | 2 1 | 97 | | 0.365120 |
| 3 2 | 1 1 | 65 | | -0.531275 |
| 3 2 | 2 1 | 66 | | -0.365120 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.011468 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.013475 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.011510 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.021847 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036329 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.042831 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.040735 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.046990 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.019037 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.017352 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.028006 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.014748 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016311 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012473 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.021847 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034244 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.038901 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.036281 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.040290 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.015743 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.013872 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.022554 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.011624 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.013318 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.012145 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.013608 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.023989 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.027407 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.028116 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.030647 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.014214 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.018922 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.011175 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.012012 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.027310 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.021550 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.022678 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.020205 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.019973 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | 0.011778 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.021847 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.034244 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.038901 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.036281 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.040290 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.015743 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.013872 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.022554 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.016341 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.013202 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.014310 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.013723 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.012145 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.018922 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.011175 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.011962 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.012012 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.027310 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | -0.021550 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.022678 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.020205 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.019973 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.015693 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.023989 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.025264 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.025933 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.026411 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.012515 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015513 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.011962 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.011468 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.013475 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.011510 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.011624 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.013318 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.021847 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.036329 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.042831 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.040735 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.046990 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.019037 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.017352 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.028006 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.015693 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.023989 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.025264 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.025933 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.026411 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.012515 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.011778 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.016341 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | -0.013202 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.014310 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.013723 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.014748 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016311 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012473 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015513 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.013608 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.023989 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.027407 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.028116 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.030647 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.014214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.192399
Printed all double excitations greater than 0.010923
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.351234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.351238 9.557662
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.978641831961852
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3442 %
Double Excitation Contribution : 7.6558 %
||T1||/||T2|| : 3.4730
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 | 96 | | 0.528464 |
| 2 3 | 2 1 | 97 | | 0.366915 |
| 3 2 | 1 1 | 65 | | 0.528464 |
| 3 2 | 2 1 | 66 | | 0.366915 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.011433 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.013419 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.011460 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.022871 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.037005 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.043070 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.040941 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.046963 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.019075 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.017278 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.027972 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.014731 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.016296 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012442 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.021813 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.034160 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.038743 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.036132 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.040057 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.015654 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.013751 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.022413 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.011547 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.013219 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.012229 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.016082 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025812 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.028530 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.028986 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.031243 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.014484 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.019212 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.011350 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.011957 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.027151 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.021433 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.022554 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.020106 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.019874 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | 0.011720 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.021813 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.034160 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.038743 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.036132 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.040057 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.015654 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.013751 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.022413 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.016438 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.013289 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.014393 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.013807 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.012229 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.019212 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.011350 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.011094 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.011737 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.012671 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.011957 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.027151 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.021433 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.022554 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.020106 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.019874 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.015963 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024408 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.025527 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.026263 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.026530 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.012601 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.015565 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.011737 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.012671 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.011433 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.013419 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.011460 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.011547 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.013219 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.022871 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.037005 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.043070 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.040941 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.046963 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.019075 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.017278 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.027972 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.015963 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024408 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.025527 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.026263 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.026530 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.012601 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | 0.011720 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.016438 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | 0.013289 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.014393 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.013807 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.011094 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.011271 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.014731 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016296 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012442 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015565 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.016082 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025812 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.028530 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.028986 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.031243 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.014484 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.011271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.192192
Printed all double excitations greater than 0.011068
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 149030
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= 0.423160
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3482667671 9.4768208065
2 0.3523051518 9.5867108437
3 0.4224184920 11.4945918832
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.981612679032921
@@ 4 2 -106.977574294352138
@@ 4 3 -106.907460954113120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4820 %
Double Excitation Contribution (+/-): 0.6133 % / 1.9047 %
||T1||/||T2|| : 6.2221
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 | 96 | | 0.528117 |
| 2 3 | 2 1 | 97 | | 0.383559 |
| 3 2 | 1 1 | 65 | | 0.528112 |
| 3 2 | 2 1 | 66 | | 0.383556 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.006712 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.011052 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.018320 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.021554 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.020483 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.023544 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.009561 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.008667 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.014003 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.007373 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008156 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.009948 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.009050 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.016497 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.015366 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.019190 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.014182 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.017912 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.017346 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.020004 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.006392 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.007800 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.006887 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009375 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.011177 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.006590 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.006429 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.007235 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012640 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.014532 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.014790 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016248 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.007490 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.010022 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.012576 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.013818 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.009774 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.010849 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.010137 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.011383 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.008955 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010115 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.008600 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.009970 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.009949 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016497 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.019190 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.017912 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.020004 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.007800 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.006887 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.011177 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.007875 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.008700 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | -0.007042 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.006712 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.007582 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006391 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007264 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.006429 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.010022 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.006855 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.012576 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.013818 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.009774 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.010849 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.010136 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.011383 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.008955 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010115 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.008600 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.009970 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011162 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.007928 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.012541 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008214 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.013076 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011466 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.013604 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.006425 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006716 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.008032 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.006855 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.006712 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.006590 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.011052 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018320 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.021555 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.020483 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.023545 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.009561 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.008667 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.014003 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.009050 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011162 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.012541 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.013076 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.013604 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.006425 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.007875 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.008700 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | -0.007042 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.006712 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.007582 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006391 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007264 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.007373 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008156 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.008032 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.007235 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012640 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.014532 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.014790 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.016248 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.007490 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.015366 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.007928 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.014182 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008214 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.017347 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.011466 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.006392 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009376 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9326
Printed all single excitations greater than 0.197466
Printed all double excitations greater than 0.006347
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3583 %
Double Excitation Contribution (+/-): 0.6491 % / 1.9926 %
||T1||/||T2|| : 6.0707
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 | 96 | | -0.543546 |
| 2 3 | 2 1 | 97 | | -0.375173 |
| 3 2 | 1 1 | 65 | | 0.543554 |
| 3 2 | 2 1 | 66 | | 0.375179 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.006917 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.011974 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.019359 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.022508 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.021351 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.024399 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.009910 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.008955 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.014471 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.007610 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008414 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.010331 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.009726 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.017112 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.016280 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.019878 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.015007 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018514 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.018287 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.020633 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.006719 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.008017 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.007083 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009843 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.011486 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.006748 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.008268 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.013278 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.014768 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.014919 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016147 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.007462 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009903 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.012995 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.014282 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | -0.010097 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | 0.011197 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.010452 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.011743 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009225 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010417 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.008871 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.010274 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.010331 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017112 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.019878 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.018514 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.020632 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.008017 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.007083 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011486 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.007713 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.008543 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | 0.006902 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.006558 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.007433 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007112 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009903 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.006548 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.012995 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.014282 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.010097 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.011197 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.010452 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.011743 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.009225 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010417 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.008872 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.010274 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011136 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.008135 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.012390 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008470 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.012984 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011727 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.013330 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006854 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007841 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.006548 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.006917 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.006748 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.011974 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.019358 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.022508 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.021351 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024398 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.009910 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.008955 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.014471 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009726 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.011136 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.012390 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.012984 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.013330 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.007713 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.008543 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | -0.006902 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.006558 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.007433 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007112 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.007610 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008414 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007841 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.008268 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.013277 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.014767 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.014919 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.016147 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.007462 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.016279 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.008135 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.015006 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008470 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018287 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011726 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.006719 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009843 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.197341
Printed all double excitations greater than 0.006501
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1899 %
Double Excitation Contribution (+/-): 0.7908 % / 2.0193 %
||T1||/||T2|| : 5.8810
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 | 96 | | -0.431075 |
| 2 3 | 2 1 | 97 | | 0.499516 |
| 2 3 | 4 1 | 99 | | -0.212237 |
| 3 2 | 1 1 | 65 | | -0.430894 |
| 3 2 | 2 1 | 66 | | 0.499282 |
| 3 2 | 4 1 | 68 | | -0.212137 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.009395 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.015733 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.018580 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.016895 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.020010 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.007358 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.007915 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.011596 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.008552 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.022185 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014664 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.015515 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.016893 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.016448 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.014797 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.015474 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.017179 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.007823 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.009248 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.007710 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009080 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.010873 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.016611 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.019878 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.019083 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.021775 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.009260 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.007798 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.013168 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.006972 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.007717 |
| 4 1 1 1 | 1 43 2 3 | 17 155 | (-) 57837 | 0.006821 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | (-) 57840 | -0.006775 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.011572 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.012563 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | -0.008873 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | 0.009644 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.008909 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.009947 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.007434 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.008376 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.007803 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.008885 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.008555 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014671 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.016900 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.014803 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.017186 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.009252 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.011158 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.012315 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | (+) 66050 | 0.008675 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | -0.009829 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.009223 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.010412 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.008403 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.009568 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.007714 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.009085 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.013174 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.006975 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.007721 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.011567 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.012558 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | -0.008870 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | 0.009640 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.008905 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.009943 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.007430 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.008372 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.007800 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.008881 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.010522 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.014602 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.016272 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.017612 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.009733 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.016655 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.015839 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.018342 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.007736 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.008742 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.010534 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.009399 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.015740 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.018588 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.016902 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.020018 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.007361 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.007918 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.011601 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.022195 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.010527 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.014609 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.017620 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.016663 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.018350 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.007739 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.011153 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.012310 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | (+) 57184 | 0.008670 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | -0.009825 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.009219 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.010407 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.008399 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.009564 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | -0.007434 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | (-) 57806 | 0.007752 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | -0.008269 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.010539 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.010878 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.016619 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.019887 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.019093 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.021786 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.009264 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.007802 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.015522 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.016280 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.016455 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.009738 |
| 4 2 1 2 | 16 1 2 1 | 32 225 | (-) 66672 | 0.006825 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | (-) 66675 | -0.006778 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | -0.007438 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | (-) 66703 | 0.007756 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.015481 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.015846 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | -0.008273 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.007826 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.008746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.197170
Printed all double excitations greater than 0.006705
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= 0.422418
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348260 9.476642
2 0.352298 9.586530
3 0.422411 11.494394
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.907468221698011
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4820 %
Double Excitation Contribution (+/-): 0.6133 % / 1.9047 %
||T1||/||T2|| : 6.2221
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 | 96 | | 0.528122 |
| 2 3 | 2 1 | 97 | | 0.383553 |
| 3 2 | 1 1 | 65 | | 0.528117 |
| 3 2 | 2 1 | 66 | | 0.383550 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.006712 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.011052 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.018320 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.021555 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.020483 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.023545 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.009561 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.008667 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.014003 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.007373 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008156 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.009949 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.009050 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.016497 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.015366 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.019190 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.014182 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.017912 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.017347 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.020004 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.006392 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.007800 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.006887 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009376 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.011177 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.006590 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.006429 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.007235 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012640 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.014532 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.014789 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016248 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.007490 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.010022 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.012576 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.013818 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.009774 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.010849 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.010137 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.011383 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.008955 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010115 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.008600 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.009970 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.009949 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016497 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.019190 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.017912 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.020004 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.007800 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.006887 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.011177 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.007875 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.008700 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | -0.007042 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.006712 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.007582 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006391 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007264 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.006429 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.010022 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.006855 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.012576 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.013818 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.009774 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.010849 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.010137 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.011383 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.008955 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010115 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.008600 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.009970 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011162 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.007928 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.012541 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008214 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.013076 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011466 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.013604 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.006425 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006716 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.008032 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.006855 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.006712 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.006590 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.011053 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018320 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.021555 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.020484 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.023545 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.009561 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.008667 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.014004 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.009050 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011162 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.012541 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.013076 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.013604 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.006425 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.007875 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.008700 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | -0.007042 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.006711 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.007582 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006391 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007264 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.007373 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008156 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.008032 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.007235 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012640 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.014532 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.014790 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.016248 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.007490 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.015366 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.007928 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.014182 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008214 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.017347 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.011466 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.006392 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009376 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9326
Printed all single excitations greater than 0.197466
Printed all double excitations greater than 0.006347
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3583 %
Double Excitation Contribution (+/-): 0.6491 % / 1.9926 %
||T1||/||T2|| : 6.0707
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 | 96 | | -0.543546 |
| 2 3 | 2 1 | 97 | | -0.375173 |
| 3 2 | 1 1 | 65 | | 0.543554 |
| 3 2 | 2 1 | 66 | | 0.375179 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.006917 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.011974 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.019359 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.022508 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.021351 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.024399 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.009910 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.008955 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.014471 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.007610 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008414 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.010331 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.009726 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.017112 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.016280 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.019878 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.015007 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018514 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.018287 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.020633 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.006719 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.008017 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.007083 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009843 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.011486 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.006748 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.008268 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.013278 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.014768 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.014919 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016147 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.007462 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009903 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.012995 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.014282 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | -0.010097 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | 0.011197 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.010452 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.011743 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009225 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010417 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.008871 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.010274 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.010331 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017112 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.019878 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.018514 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.020632 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.008017 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.007083 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011486 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.007713 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.008543 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | 0.006902 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.006558 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.007433 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007112 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009903 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.006548 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.012995 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.014282 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.010097 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.011197 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.010452 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.011743 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.009225 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010417 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.008872 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.010274 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011136 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.008135 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.012390 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008470 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.012984 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011727 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.013330 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006854 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007841 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.006548 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.006917 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.006748 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.011974 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.019358 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.022508 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.021351 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024398 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.009910 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.008955 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.014471 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009726 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.011136 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.012390 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.012984 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.013330 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.007713 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.008543 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | -0.006902 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.006558 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.007433 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007112 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.007610 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008414 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007841 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.008268 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.013277 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.014767 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.014919 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.016147 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.007462 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.016279 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.008135 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.015006 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008470 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018287 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011726 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.006719 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009843 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.197341
Printed all double excitations greater than 0.006501
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1899 %
Double Excitation Contribution (+/-): 0.7908 % / 2.0193 %
||T1||/||T2|| : 5.8810
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 | 96 | | -0.431067 |
| 2 3 | 2 1 | 97 | | 0.499521 |
| 2 3 | 4 1 | 99 | | -0.212239 |
| 3 2 | 1 1 | 65 | | -0.430887 |
| 3 2 | 2 1 | 66 | | 0.499287 |
| 3 2 | 4 1 | 68 | | -0.212140 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.009395 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.015733 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.018580 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.016894 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.020009 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.007357 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.007915 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.011596 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.008551 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.022185 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014664 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.015515 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.016893 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.016448 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.014797 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.015474 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.017178 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.007823 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.009248 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.007710 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009081 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.010873 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.016611 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.019878 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.019083 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.021776 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.009260 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.007798 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.013168 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.006972 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.007717 |
| 4 1 1 1 | 1 43 2 3 | 17 155 | (-) 57837 | 0.006821 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | (-) 57840 | -0.006775 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.011572 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.012563 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | -0.008873 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | 0.009644 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.008909 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.009947 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.007433 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.008376 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.007803 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.008885 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.008555 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014670 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.016900 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.014803 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.017185 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.009252 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.011158 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.012316 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | (+) 66050 | 0.008675 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | -0.009830 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.009223 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.010412 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.008403 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.009568 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.007714 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.009085 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.013174 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.006975 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.007721 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.011567 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.012557 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | -0.008869 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | 0.009640 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.008905 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.009943 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.007430 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.008372 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.007799 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.008881 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.010522 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.014602 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.016272 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.017612 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.009734 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.016656 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.015839 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.018342 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.007736 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.008743 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.010535 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.009399 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.015740 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.018588 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.016901 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.020018 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.007361 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.007918 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.011601 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.022195 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.010527 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.014609 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.017620 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.016663 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.018351 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.007740 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.011153 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.012310 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | (+) 57184 | 0.008671 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | -0.009825 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.009219 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.010407 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.008399 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.009564 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | -0.007434 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | (-) 57806 | 0.007752 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | -0.008269 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.010540 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.010878 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.016620 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.019888 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.019093 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.021786 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.009264 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.007802 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.015521 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.016281 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.016455 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.009738 |
| 4 2 1 2 | 16 1 2 1 | 32 225 | (-) 66672 | 0.006825 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | (-) 66675 | -0.006778 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | -0.007438 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | (-) 66703 | 0.007757 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.015480 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.015846 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | -0.008273 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.007826 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.008747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.197170
Printed all double excitations greater than 0.006705
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= 0.352298
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348224 9.475648
2 0.352288 9.586247
Converged root to diff. 0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.977591338133792
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5379 %
Double Excitation Contribution (+/-): 0.5984 % / 1.8637 %
||T1||/||T2|| : 6.2941
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 | 96 | | 0.528341 |
| 2 3 | 2 1 | 97 | | 0.383617 |
| 3 2 | 1 1 | 65 | | 0.528340 |
| 3 2 | 2 1 | 66 | | 0.383617 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.006697 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.010793 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.017963 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.021213 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.020197 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.023353 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.009479 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.008635 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013956 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.007361 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008154 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.009652 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.008806 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.016097 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.015018 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.018815 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.013895 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.017597 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.017129 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.019796 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.006309 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.007712 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.006857 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009328 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.011129 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.006588 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.006401 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.007065 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012417 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.014323 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.014613 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016128 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.007435 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009990 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.012270 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.013524 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.009608 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.010692 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.010004 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.011254 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.008885 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010048 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.008550 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.009922 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.009652 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016097 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.018815 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.017597 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.019797 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.007712 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.006857 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.011129 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.007697 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.008530 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | -0.006949 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.006633 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.007506 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006346 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007221 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.006401 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009990 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.006820 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.012270 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.013524 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.009608 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.010692 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.010004 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.011254 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.008885 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010048 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.008550 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.009922 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010921 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.007762 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.012320 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008076 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.012887 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011333 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.013481 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.006366 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006684 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.008001 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.006819 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.006697 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.006588 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.010793 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.017963 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.021213 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.020197 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.023353 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.009479 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.008635 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013956 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.008806 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010921 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.012320 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.012887 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.013481 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.006366 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.007697 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.008530 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | -0.006949 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.006633 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.007506 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006346 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007221 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.007361 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008154 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.008001 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.007065 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012417 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.014323 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.014613 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.016128 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.007435 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.015018 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.007762 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.013895 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008076 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.017130 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.011333 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.006309 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009328 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9326
Printed all single excitations greater than 0.197523
Printed all double excitations greater than 0.006276
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4164 %
Double Excitation Contribution (+/-): 0.6330 % / 1.9506 %
||T1||/||T2|| : 6.1405
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 | 96 | | -0.543828 |
| 2 3 | 2 1 | 97 | | -0.375195 |
| 3 2 | 1 1 | 65 | | 0.543828 |
| 3 2 | 2 1 | 66 | | 0.375195 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.006901 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.011738 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.019010 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.022161 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.021063 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.024200 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.009829 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.008920 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.014425 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.007600 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008414 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.010030 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.009469 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.016706 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.015915 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.019492 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.014707 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018193 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.018061 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.020418 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.006633 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.007928 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.007051 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009793 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.011438 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.006747 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.008146 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.013081 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.014566 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.014747 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016026 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.007408 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009869 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.012677 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.013975 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | -0.009925 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | 0.011034 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.010314 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.011609 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009151 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010347 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.008821 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.010226 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.010030 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016706 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.019492 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.018193 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.020418 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.007928 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.007051 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011438 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.007533 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.008371 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | 0.006808 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.006478 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.007355 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007067 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009869 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.006514 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.012677 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.013975 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.009925 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.011034 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.010314 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.011609 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.009151 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010347 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.008821 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.010226 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010906 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.007967 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.012175 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008329 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.012801 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011592 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.013206 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006819 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007808 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.006514 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.006901 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.006747 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.011738 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.019010 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.022161 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.021063 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024200 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.009829 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.008920 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.014425 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009469 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.010906 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.012175 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.012801 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.013206 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.007533 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.008371 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | -0.006808 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.006478 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.007355 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007067 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.007600 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008414 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007808 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.008146 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.013081 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.014566 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.014747 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.016026 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.007408 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.015915 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.007967 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.014707 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008329 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018061 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011592 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.006633 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009793 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.197399
Printed all double excitations greater than 0.006429
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.348224
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348237 9.476022
Converged root to diff. -0.000014 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.981642035665757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5412 %
Double Excitation Contribution (+/-): 0.5975 % / 1.8613 %
||T1||/||T2|| : 6.2985
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 | 96 | | 0.528331 |
| 2 3 | 2 1 | 97 | | 0.383636 |
| 3 2 | 1 1 | 65 | | 0.528330 |
| 3 2 | 2 1 | 66 | | 0.383636 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.006693 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.010776 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.017943 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.021192 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.020182 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.023339 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.009476 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.008630 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013953 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.007360 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008153 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.009639 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.008795 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.016077 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.014999 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.018793 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.013882 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.017582 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.017118 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.019784 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.006307 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.007710 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.006852 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009325 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.011126 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.006587 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.006399 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.007055 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012406 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.014314 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.014604 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016121 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.007432 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009988 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.012255 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.013506 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.009599 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.010682 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.009996 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.011245 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.008878 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010041 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.008546 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.009918 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.009639 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016077 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.018793 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.017582 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.019784 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.007710 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.006852 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.011126 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.007691 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.008523 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | -0.006945 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.006628 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.007500 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006342 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007216 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.006399 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009988 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.006818 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.012255 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.013506 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.009599 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.010682 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.009996 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.011245 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.008878 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010041 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.008546 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.009918 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010911 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.007754 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.012310 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008067 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.012877 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011325 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.013473 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.006363 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006680 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007998 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.006818 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.006693 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.006587 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.010776 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.017943 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.021192 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.020182 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.023339 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.009476 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.008630 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013953 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.008795 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010911 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.012310 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.012877 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.013473 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.006363 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.007691 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.008523 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | -0.006945 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.006628 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.007500 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006342 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007216 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.007360 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008153 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007998 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.007055 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012406 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.014314 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.014604 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.016121 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.007432 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.014999 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.007754 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.013882 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008067 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.017118 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.011325 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.006307 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009325 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9326
Printed all single excitations greater than 0.197526
Printed all double excitations greater than 0.006272
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9482878223
Total MP2 energy: -107.3184294108
Total CC2 energy: -107.3219950083
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2439499 | 6.63821 | 53540.804 | 92.50 |
| ^1A1 | 2 | 0.3237058 | 8.80848 | 71045.209 | 92.96 |
| ^1A1 | 3 | 0.3240748 | 8.81852 | 71126.195 | 92.45 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2432326 | 6.61870 | 53383.382 | 96.98 |
| ^3A1 | 2 | 0.3176284 | 8.64311 | 69711.384 | 97.64 |
| ^3A1 | 3 | 0.3218974 | 8.75927 | 70648.313 | 97.50 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2559145 | 6.96379 | 56166.744 | 92.66 |
| ^1B1 | 2 | 0.3131831 | 8.52215 | 68735.745 | 92.49 |
| ^1B1 | 3 | 0.3358555 | 9.13909 | 73711.772 | 92.74 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2551610 | 6.94328 | 56001.363 | 97.38 |
| ^3B1 | 2 | 0.3121286 | 8.49345 | 68504.303 | 97.05 |
| ^3B1 | 3 | 0.3340386 | 9.08965 | 73313.002 | 97.32 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2559145 | 6.96379 | 56166.744 | 92.66 |
| ^1B2 | 2 | 0.3131831 | 8.52215 | 68735.745 | 92.49 |
| ^1B2 | 3 | 0.3358555 | 9.13909 | 73711.772 | 92.74 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2551610 | 6.94328 | 56001.363 | 97.38 |
| ^3B2 | 2 | 0.3121286 | 8.49345 | 68504.303 | 97.05 |
| ^3B2 | 3 | 0.3340386 | 9.08965 | 73313.002 | 97.32 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3237062 | 8.80849 | 71045.295 | 92.71 |
| ^1A2 | 2 | 0.3248972 | 8.84090 | 71306.698 | 92.93 |
| ^1A2 | 3 | 0.3903918 | 10.62310 | 85681.093 | 92.45 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3218947 | 8.75920 | 70647.725 | 97.50 |
| ^3A2 | 2 | 0.3246181 | 8.83331 | 71245.439 | 97.37 |
| ^3A2 | 3 | 0.3893543 | 10.59487 | 85453.399 | 97.20 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0780451536
2 ^1A1 -106.9982892147
3 ^1A1 -106.9979202169
1 ^3A1 -107.0787624197
2 ^3A1 -107.0043665698
3 ^3A1 -107.0000976072
1 ^1B1 -107.0660804883
2 ^1B1 -107.0088119086
3 ^1B1 -106.9861394619
1 ^3B1 -107.0668340235
2 ^3B1 -107.0098664356
3 ^3B1 -106.9879563896
1 ^1B2 -107.0660804883
2 ^1B2 -107.0088119086
3 ^1B2 -106.9861394619
1 ^3B2 -107.0668340235
2 ^3B2 -107.0098664356
3 ^3B2 -106.9879563896
1 ^1A2 -106.9982888237
2 ^1A2 -106.9970977856
3 ^1A2 -106.9316032224
1 ^3A2 -107.0001002861
2 ^3A2 -106.9973769014
3 ^3A2 -106.9326406687
Total SCF energy: -106.9482878223
Total RSTAR energy: -107.3219950083
Total CCSD energy: -107.3196684551
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2832739 | 7.70828 | 62171.436 | 95.49 |
| ^1A1 | 2 | 0.3518772 | 9.57507 | 77228.124 | 95.46 |
| ^1A1 | 3 | 0.3640718 | 9.90690 | 79904.532 | 95.53 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2815547 | 7.66149 | 61794.102 | 98.37 |
| ^3A1 | 2 | 0.3414258 | 9.29067 | 74934.307 | 98.69 |
| ^3A1 | 3 | 0.3481125 | 9.47262 | 76401.868 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2863081 | 7.79084 | 62837.363 | 95.32 |
| ^1B1 | 2 | 0.3509340 | 9.54940 | 77021.112 | 95.55 |
| ^1B1 | 3 | 0.3673546 | 9.99623 | 80625.023 | 95.49 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2832457 | 7.70751 | 62165.234 | 98.48 |
| ^3B1 | 2 | 0.3486273 | 9.48663 | 76514.853 | 98.46 |
| ^3B1 | 3 | 0.3643032 | 9.91319 | 79955.303 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2863081 | 7.79084 | 62837.363 | 95.32 |
| ^1B2 | 2 | 0.3509340 | 9.54940 | 77021.112 | 95.55 |
| ^1B2 | 3 | 0.3673546 | 9.99623 | 80625.023 | 95.49 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2832457 | 7.70751 | 62165.234 | 98.48 |
| ^3B2 | 2 | 0.3486273 | 9.48663 | 76514.853 | 98.46 |
| ^3B2 | 3 | 0.3643032 | 9.91319 | 79955.303 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3518782 | 9.57509 | 77228.330 | 95.33 |
| ^1A2 | 2 | 0.3532023 | 9.61112 | 77518.939 | 95.56 |
| ^1A2 | 3 | 0.4245962 | 11.55385 | 93188.092 | 95.45 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3481124 | 9.47262 | 76401.843 | 98.59 |
| ^3A2 | 2 | 0.3527045 | 9.59758 | 77409.696 | 98.51 |
| ^3A2 | 3 | 0.4231599 | 11.51477 | 92872.856 | 98.49 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0363945448
2 ^1A1 -106.9677912258
3 ^1A1 -106.9555966169
1 ^3A1 -107.0381138048
2 ^3A1 -106.9782426250
3 ^3A1 -106.9715559251
1 ^1B1 -107.0333603620
2 ^1B1 -106.9687344430
3 ^1B1 -106.9523138182
1 ^3B1 -107.0364228030
2 ^3B1 -106.9710411290
3 ^3B1 -106.9553652869
1 ^1B2 -107.0333603620
2 ^1B2 -106.9687344430
3 ^1B2 -106.9523138182
1 ^3B2 -107.0364228030
2 ^3B2 -106.9710411290
3 ^3B2 -106.9553652869
1 ^1A2 -106.9677902901
2 ^1A2 -106.9664661770
3 ^1A2 -106.8950722632
1 ^3A2 -106.9715560414
2 ^3A2 -106.9669639244
3 ^3A2 -106.8965085841
Total SCF energy: -106.9482878223
Total RSTAR energy: -107.3196684551
Total CC3 energy: -107.3298794461
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2790270 | 7.59271 | 61239.337 | 91.70 |
| ^1A1 | 2 | 0.3512357 | 9.55761 | 77087.322 | 92.61 |
| ^1A1 | 3 | 0.3612210 | 9.82932 | 79278.836 | 91.93 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2776903 | 7.55634 | 60945.981 | 96.70 |
| ^3A1 | 2 | 0.3425163 | 9.32034 | 75173.630 | 97.72 |
| ^3A1 | 3 | 0.3482346 | 9.47594 | 76428.655 | 97.54 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2844179 | 7.73941 | 62422.523 | 92.05 |
| ^1B1 | 2 | 0.3480624 | 9.47126 | 76390.868 | 91.99 |
| ^1B1 | 3 | 0.3664524 | 9.97168 | 80426.994 | 92.32 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2823181 | 7.68227 | 61961.662 | 97.24 |
| ^3B1 | 2 | 0.3462815 | 9.42280 | 75999.996 | 97.02 |
| ^3B1 | 3 | 0.3638443 | 9.90071 | 79854.589 | 97.29 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2844179 | 7.73941 | 62422.523 | 92.05 |
| ^1B2 | 2 | 0.3480624 | 9.47126 | 76390.868 | 91.99 |
| ^1B2 | 3 | 0.3664524 | 9.97168 | 80426.994 | 92.32 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2823181 | 7.68227 | 61961.662 | 97.24 |
| ^3B2 | 2 | 0.3462815 | 9.42280 | 75999.996 | 97.02 |
| ^3B2 | 3 | 0.3638443 | 9.90071 | 79854.589 | 97.29 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3512376 | 9.55766 | 77087.745 | 92.34 |
| ^1A2 | 2 | 0.3526101 | 9.59501 | 77388.976 | 92.54 |
| ^1A2 | 3 | 0.4235877 | 11.52641 | 92966.744 | 92.15 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3482374 | 9.47602 | 76429.277 | 97.54 |
| ^3A2 | 2 | 0.3522881 | 9.58625 | 77318.302 | 97.42 |
| ^3A2 | 3 | 0.4224112 | 11.49439 | 92708.547 | 97.19 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0508524948
2 ^1A1 -106.9786437578
3 ^1A1 -106.9686584861
1 ^3A1 -107.0521891202
2 ^3A1 -106.9873631815
3 ^3A1 -106.9816448699
1 ^1B1 -107.0454615001
2 ^1B1 -106.9818170386
3 ^1B1 -106.9634270941
1 ^3B1 -107.0475613392
2 ^3B1 -106.9835979810
3 ^3B1 -106.9660351656
1 ^1B2 -107.0454615001
2 ^1B2 -106.9818170386
3 ^1B2 -106.9634270941
1 ^3B2 -107.0475613392
2 ^3B2 -106.9835979810
3 ^3B2 -106.9660351656
1 ^1A2 -106.9786418320
2 ^1A2 -106.9772693219
3 ^1A2 -106.9062917907
1 ^3A2 -106.9816420357
2 ^3A2 -106.9775913381
3 ^3A2 -106.9074682217
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 59122.451 18378.327
Date and time (Linux) : Thu Jan 23 03:27:25 2020
Host name : nazare078.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 16 hours 25 minutes 30 seconds
Total wall time used in DALTON: 5 hours 6 minutes 20 seconds
Date and time (Linux) : Thu Jan 23 03:27:25 2020
Host name : nazare078.cluster
Reference in New Issue Copy Permalink