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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 22:24:15 2020
Host name : nazare087.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 2.700
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.72818161 Isotope 1
3 : 0.00000000 0.00000000 -1.97181839 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 12.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.9718183900
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7281816100
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 F z 6
Symmetry B1 ( 2)
3 Li x 1
4 F x 4
Symmetry B2 ( 3)
5 Li y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li F
------ ------
Li : 0.000000
F : 1.428778 0.000000
Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.428778
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 10.459787 0.000000 1.000000 0.000000
IC 10.459787 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 48316.38 MHz ( 1.611661 cm-1)
@ Nuclear repulsion energy : 10.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 60 32 32 16
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li s 5
6 Li pz 8
7 Li pz 11
8 Li pz 14
9 Li pz 17
10 Li dxx 18
11 Li dyy 21
12 Li dzz 23
13 Li dxx 24
14 Li dyy 27
15 Li dzz 29
16 Li dxx 30
17 Li dyy 33
18 Li dzz 35
19 Li fxxz 38
20 Li fyyz 43
21 Li fzzz 45
22 Li fxxz 48
23 Li fyyz 53
24 Li fzzz 55
25 Li g500 56
26 Li g500 59
27 Li g500 61
28 Li g500 66
29 Li g500 68
30 Li g500 70
31 F s 71
32 F s 72
33 F s 73
34 F s 74
35 F s 75
36 F pz 78
37 F pz 81
38 F pz 84
39 F pz 87
40 F dxx 88
41 F dyy 91
42 F dzz 93
43 F dxx 94
44 F dyy 97
45 F dzz 99
46 F dxx 100
47 F dyy 103
48 F dzz 105
49 F fxxz 108
50 F fyyz 113
51 F fzzz 115
52 F fxxz 118
53 F fyyz 123
54 F fzzz 125
55 F g500 126
56 F g500 129
57 F g500 131
58 F g500 136
59 F g500 138
60 F g500 140
Symmetry B1 ( 2)
61 Li px 6
62 Li px 9
63 Li px 12
64 Li px 15
65 Li dxz 20
66 Li dxz 26
67 Li dxz 32
68 Li fxxx 36
69 Li fxyy 39
70 Li fxzz 41
71 Li fxxx 46
72 Li fxyy 49
73 Li fxzz 51
74 Li g500 58
75 Li g500 63
76 Li g500 65
77 F px 76
78 F px 79
79 F px 82
80 F px 85
81 F dxz 90
82 F dxz 96
83 F dxz 102
84 F fxxx 106
85 F fxyy 109
86 F fxzz 111
87 F fxxx 116
88 F fxyy 119
89 F fxzz 121
90 F g500 128
91 F g500 133
92 F g500 135
Symmetry B2 ( 3)
93 Li py 7
94 Li py 10
95 Li py 13
96 Li py 16
97 Li dyz 22
98 Li dyz 28
99 Li dyz 34
100 Li fxxy 37
101 Li fyyy 42
102 Li fyzz 44
103 Li fxxy 47
104 Li fyyy 52
105 Li fyzz 54
106 Li g500 60
107 Li g500 67
108 Li g500 69
109 F py 77
110 F py 80
111 F py 83
112 F py 86
113 F dyz 92
114 F dyz 98
115 F dyz 104
116 F fxxy 107
117 F fyyy 112
118 F fyzz 114
119 F fxxy 117
120 F fyyy 122
121 F fyzz 124
122 F g500 130
123 F g500 137
124 F g500 139
Symmetry A2 ( 4)
125 Li dxy 19
126 Li dxy 25
127 Li dxy 31
128 Li fxyz 40
129 Li fxyz 50
130 Li g500 57
131 Li g500 62
132 Li g500 64
133 F dxy 89
134 F dxy 95
135 F dxy 101
136 F fxyz 110
137 F fxyz 120
138 F g500 127
139 F g500 132
140 F g500 134
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.63817932 1.62208993 5.41070960
Time used in DERHAM is 0.12 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.45 seconds
Total CPU time used in HERMIT: 4.78 seconds
Total wall time used in HERMIT: 1.21 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383165 -2.517093 -1.590591 -0.711059 -0.181120
-0.106172
Huckel EWMO eigenvalues for symmetry : 2
-0.737351 -0.122649
Huckel EWMO eigenvalues for symmetry : 3
-0.737351 -0.122649
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 22:24:17 2020
Host name : nazare087.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 1.20 seconds
WALL time used in FORMSUP is 0.62 seconds
@ 1 -106.872044972 1.85D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.973747
@ MULPOP Li 0.90; F -0.90;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.961005512 8.64D-01 -8.90D-02 4 1 1 0
Virial theorem: -V/T = 2.012241
@ MULPOP Li 0.53; F -0.53;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.983945375 9.45D-02 -2.29D-02 4 1 1 0
Virial theorem: -V/T = 1.997832
@ MULPOP Li 0.53; F -0.53;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -106.984810855 2.02D-02 -8.65D-04 4 1 1 0
Virial theorem: -V/T = 1.998518
@ MULPOP Li 0.50; F -0.50;
-----------------------------------------------------------------------------
@ 5 -106.984889406 4.09D-03 -7.86D-05 4 1 1 0
Virial theorem: -V/T = 1.998563
@ MULPOP Li 0.50; F -0.50;
-----------------------------------------------------------------------------
@ 6 -106.984893866 9.86D-04 -4.46D-06 4 1 1 0
Virial theorem: -V/T = 1.998574
@ MULPOP Li 0.50; F -0.50;
-----------------------------------------------------------------------------
@ 7 -106.984894122 1.83D-04 -2.56D-07 4 1 1 0
Virial theorem: -V/T = 1.998576
@ MULPOP Li 0.50; F -0.50;
-----------------------------------------------------------------------------
@ 8 -106.984894127 3.09D-05 -5.01D-09 4 1 1 0
Virial theorem: -V/T = 1.998576
@ MULPOP Li 0.50; F -0.50;
-----------------------------------------------------------------------------
@ 9 -106.984894127 3.57D-06 -1.16D-10 4 1 1 0
Virial theorem: -V/T = 1.998576
@ MULPOP Li 0.50; F -0.50;
-----------------------------------------------------------------------------
@ 10 -106.984894127 8.40D-07 -1.55D-12 4 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.984894127305 8.40D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 12
Orbital occupations : 4 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.11714194 -2.41202157 -1.39338046 -0.51587533 -0.00426099
0.05046706 0.05602971 0.13586399 0.16877975 0.18496915
0.22418249 0.34906860 0.42595899 0.45987771 0.46871353
0.50790843 0.63177777 0.72804631 0.79614900 0.88826058
0.99890100 1.16347907 1.22146837 1.24702359
2 B1 -0.49130702 0.03275102 0.11060578 0.20026599 0.29724127
0.46176834 0.49057124 0.59161813 0.66219038 0.92896035
1.05363513 1.24902004 1.35537889 1.36241696 1.47195553
1.53636804 1.94727009 2.48319067 2.97610976 4.33786902
4.75682409
3 B2 -0.49130702 0.03275102 0.11060578 0.20026599 0.29724127
0.46176834 0.49057124 0.59161813 0.66219038 0.92896035
1.05363513 1.24902004 1.35537889 1.36241696 1.47195553
1.53636804 1.94727009 2.48319067 2.97610976 4.33786902
4.75682409
4 A2 0.16877975 0.45987771 0.50790843 0.99890100 1.22146837
1.24702359 1.33854531 1.98547606 2.22162361 4.84080765
5.80105076 12.11735312 12.12059003 15.21315906 15.53499817
31.79350114
E(LUMO) : -0.00426099 au (symmetry 1)
- E(HOMO) : -0.49130702 au (symmetry 2)
------------------------------------------
gap : 0.48704603 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.467 0.932
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.984894127305
@ Nuclear repulsion: 10.000000000000
@ Electronic energy: -116.984894127305
@ Final gradient norm: 0.000000839683
Date and time (Linux) : Wed Jan 22 22:24:18 2020
Host name : nazare087.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.0000 1.0023 -0.0624 -0.0230 0.0051 -0.0210 -0.0572
2 Li :s 0.0000 0.0190 0.0654 0.1618 0.1121 -0.0739 0.0339
3 Li :s 0.0001 0.0367 0.0802 0.2152 9.1678 -9.5385 -36.2605
4 Li :s 0.0002 -0.0109 0.0156 -0.1062 -16.3218 16.7556 64.6944
5 Li :s -0.0000 0.0006 -0.0004 0.0045 2.4489 -2.0752 -6.4892
6 Li :pz -0.0000 -0.0234 0.0384 0.0945 -0.0230 0.0037 -0.0343
7 Li :pz 0.0001 0.0232 0.0055 0.0748 -0.1323 -0.1301 0.0865
8 Li :pz -0.0000 0.0028 0.0027 -0.0228 -0.0295 0.9821 -0.8045
9 Li :pz 0.0000 -0.0007 -0.0004 0.0001 -0.4378 -1.3877 0.5361
10 Li :dxx 0.0000 -0.0010 -0.0034 -0.0085 -0.0298 -0.0269 0.0718
11 Li :dyy 0.0000 -0.0010 -0.0034 -0.0085 -0.0298 -0.0269 0.0718
12 Li :dzz -0.0001 -0.0049 0.0098 0.0190 0.0031 0.1429 0.0598
13 Li :dxx -0.0001 -0.0072 -0.0150 -0.0257 0.1477 0.1043 -0.3640
14 Li :dyy -0.0001 -0.0072 -0.0150 -0.0257 0.1477 0.1043 -0.3640
15 Li :dzz 0.0002 -0.0085 -0.0112 -0.0020 0.0013 -0.5091 -0.3401
16 Li :dxx -0.0000 0.0010 -0.0033 0.0139 1.7689 -1.9193 -7.0949
17 Li :dyy -0.0000 0.0010 -0.0033 0.0139 1.7689 -1.9193 -7.0949
18 Li :dzz -0.0000 0.0014 -0.0007 -0.0088 1.8367 -1.6702 -7.0480
21 Li :fzzz -0.0000 -0.0032 0.0073 0.0085 0.0030 0.0234 -0.0145
22 Li :fxxz -0.0000 -0.0023 0.0002 -0.0006 -0.0027 -0.0388 0.0152
23 Li :fyyz -0.0000 -0.0023 0.0002 -0.0006 -0.0027 -0.0388 0.0152
24 Li :fzzz 0.0000 -0.0021 0.0017 -0.0066 -0.0061 -0.0564 0.0271
25 Li :g500 0.0000 0.0003 0.0004 0.0008 -0.0069 -0.0117 0.0122
26 Li :g500 0.0000 0.0007 0.0008 0.0016 -0.0139 -0.0234 0.0243
27 Li :g500 -0.0000 0.0008 0.0009 -0.0007 -0.0039 0.0199 0.0260
28 Li :g500 0.0000 0.0003 0.0004 0.0008 -0.0069 -0.0117 0.0122
29 Li :g500 -0.0000 0.0008 0.0009 -0.0007 -0.0039 0.0199 0.0260
30 Li :g500 -0.0000 0.0001 0.0020 0.0008 0.0038 0.0371 0.0113
31 F :s 1.0018 -0.0008 -0.0084 0.0008 0.0007 0.0030 -0.0022
32 F :s 0.0072 0.0408 0.9380 -0.0596 -0.0202 0.0540 -0.0250
33 F :s 0.0002 -0.0011 0.0068 -0.0110 -0.0099 -0.0380 0.0277
34 F :s -0.0025 -0.0000 -0.0105 0.0043 -0.0217 -0.0549 0.0388
35 F :s -0.0038 0.0115 -0.0463 -0.0798 0.1012 0.2449 -0.2250
36 F :pz -0.0017 -0.0242 -0.0363 -0.9381 0.0120 0.0140 0.0178
37 F :pz 0.0009 0.0029 0.0027 -0.0028 -0.0087 -0.0533 0.0269
38 F :pz 0.0007 -0.0108 -0.0059 0.0589 0.0392 0.2328 -0.1190
39 F :pz 0.0005 -0.0001 0.0140 -0.0267 -0.0291 -0.0508 0.0517
46 F :dxx 0.0003 -0.0007 0.0056 -0.0068 -0.0105 -0.0379 0.0277
47 F :dyy 0.0003 -0.0007 0.0056 -0.0068 -0.0105 -0.0379 0.0277
48 F :dzz 0.0003 0.0024 0.0110 0.0013 -0.0100 -0.0413 0.0258
52 F :fxxz -0.0000 0.0012 0.0007 -0.0053 -0.0040 -0.0230 0.0115
53 F :fyyz -0.0000 0.0012 0.0007 -0.0053 -0.0040 -0.0230 0.0115
54 F :fzzz -0.0000 0.0006 -0.0005 -0.0074 -0.0040 -0.0232 0.0123
Orbital 8 9 10 11 12 13 14
1 Li :s -0.0560 0.0000 0.0632 -0.0247 -0.0691 -0.0645 0.0000
2 Li :s -0.0886 0.0000 0.2857 -0.1183 -0.0171 0.1039 0.0000
3 Li :s -27.6907 0.0000 60.6363 3.3855 -49.0293 -43.7710 0.0000
4 Li :s 49.6049 -0.0000-103.5661 -2.3513 87.0616 80.6988 -0.0000
5 Li :s -3.7044 0.0000 6.6625 0.3558 -4.4017 -3.7640 0.0000
6 Li :pz 0.0013 0.0000 -0.0469 -0.0169 -0.0901 -0.0093 0.0000
7 Li :pz 1.0273 -0.0000 -0.0110 3.6013 1.4838 3.7565 -0.0000
8 Li :pz 1.6803 0.0000 1.0504 -2.2063 1.6357 -0.9097 0.0000
9 Li :pz -0.8915 -0.0000 -0.4293 0.7937 -0.5086 0.2634 -0.0000
10 Li :dxx 0.1575 -0.4062 -0.0110 0.2663 0.1057 -0.3849 -0.8475
11 Li :dyy 0.1575 0.4062 -0.0110 0.2663 0.1057 -0.3849 0.8475
12 Li :dzz -0.0082 -0.0000 -0.0639 -0.2127 -0.1498 0.7030 -0.0000
13 Li :dxx -0.8629 1.8237 0.0742 -1.4551 -0.8596 1.4674 3.9133
14 Li :dyy -0.8629 -1.8237 0.0742 -1.4551 -0.8596 1.4674 -3.9133
15 Li :dzz 0.7058 -0.0000 0.7858 2.0134 2.1225 -1.8182 -0.0000
16 Li :dxx -5.3494 -0.9069 12.1782 0.5967 -10.5188 -10.5057 -0.8294
17 Li :dyy -5.3494 0.9069 12.1782 0.5967 -10.5188 -10.5057 0.8294
18 Li :dzz -6.2710 0.0000 11.7587 -0.8016 -11.3040 -9.7097 0.0000
19 Li :fxxz -0.0445 -0.0143 -0.0150 -0.0742 -0.0825 -0.0435 0.0805
20 Li :fyyz -0.0445 0.0143 -0.0150 -0.0742 -0.0825 -0.0435 -0.0805
21 Li :fzzz 0.0507 -0.0000 0.0484 0.0038 0.1052 0.0501 -0.0000
22 Li :fxxz -0.1912 0.0433 -0.1256 -0.2237 -0.3733 -0.4262 -0.2965
23 Li :fyyz -0.1912 -0.0433 -0.1256 -0.2237 -0.3733 -0.4262 0.2965
24 Li :fzzz -0.1486 0.0000 -0.1115 0.0645 -0.3193 0.1792 0.0000
25 Li :g500 0.0464 -0.1388 0.0154 0.0885 0.0332 -0.1467 -0.2957
26 Li :g500 0.0929 0.0000 0.0307 0.1771 0.0664 -0.2935 0.0000
27 Li :g500 -0.0108 -0.1388 -0.0195 -0.0199 -0.1220 0.0346 -0.2899
28 Li :g500 0.0464 0.1388 0.0154 0.0885 0.0332 -0.1467 0.2957
29 Li :g500 -0.0108 0.1388 -0.0195 -0.0199 -0.1220 0.0346 0.2899
30 Li :g500 -0.0375 -0.0000 -0.0200 -0.0795 -0.1186 0.2388 -0.0000
31 F :s -0.0008 0.0000 0.0028 -0.0169 0.0001 -0.0240 0.0000
32 F :s -0.0690 0.0000 -0.0039 0.0571 0.1215 -0.1521 0.0000
33 F :s 0.0060 0.0000 -0.0377 0.2378 0.0158 0.2971 0.0000
34 F :s 0.1409 0.0000 -0.0038 0.6240 0.2715 0.6693 -0.0000
35 F :s -1.4042 0.0000 -0.3270 -4.6547 -2.4845 -6.1929 0.0000
36 F :pz 0.0457 -0.0000 0.0614 0.0961 -0.0662 0.0474 -0.0000
37 F :pz -0.0803 0.0000 -0.0767 0.0939 -0.1477 -0.0118 0.0000
38 F :pz 0.3258 -0.0000 0.3262 -0.4448 0.6097 0.0409 -0.0000
39 F :pz 0.3938 -0.0000 0.1133 1.2454 0.7053 1.2422 -0.0000
43 F :dxx 0.0018 -0.0002 -0.0022 0.0186 0.0027 0.0218 -0.0001
44 F :dyy 0.0018 0.0002 -0.0022 0.0186 0.0027 0.0218 0.0001
45 F :dzz -0.0019 0.0000 -0.0038 0.0152 -0.0021 0.0224 0.0000
46 F :dxx 0.0404 -0.0015 -0.0241 0.2844 0.0714 0.3255 0.0027
47 F :dyy 0.0404 0.0015 -0.0241 0.2844 0.0714 0.3255 -0.0027
48 F :dzz -0.0039 0.0000 -0.0404 0.2462 -0.0028 0.3268 -0.0000
52 F :fxxz -0.0303 -0.0003 -0.0313 0.0466 -0.0556 -0.0052 0.0020
53 F :fyyz -0.0303 0.0003 -0.0313 0.0466 -0.0556 -0.0052 -0.0020
54 F :fzzz -0.0288 0.0000 -0.0312 0.0488 -0.0547 -0.0036 0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.0366 -0.0090 0.0555 0.0098 0.0980 0.0146 -0.0000
2 Li :px -0.0511 -0.1653 -0.3626 -0.2414 1.6236 0.1006 0.0000
3 Li :px -0.0299 0.5893 2.1447 1.0721 -2.5933 -0.1601 -0.0000
4 Li :px 0.0039 -1.3071 -1.2565 -0.4211 0.8797 0.0491 -0.0000
5 Li :dxz -0.0238 0.1036 -0.2069 0.8836 0.3743 -1.1509 -0.0000
6 Li :dxz 0.0059 -0.4415 0.8942 -3.9475 -1.8518 5.3040 0.0000
7 Li :dxz -0.0293 0.2263 -0.5836 1.7829 0.5118 -1.2420 -0.0000
8 Li :fxxx 0.0013 0.0097 0.0308 0.0059 -0.0769 -0.0616 -0.0822
9 Li :fxyy 0.0013 0.0097 0.0308 0.0059 -0.0769 -0.0616 0.2467
10 Li :fxzz -0.0076 0.0132 0.0304 0.0695 -0.0737 0.1882 -0.0000
11 Li :fxxx 0.0011 -0.0256 -0.0702 -0.0202 0.2048 0.1758 0.2632
12 Li :fxyy 0.0011 -0.0256 -0.0702 -0.0202 0.2048 0.1758 -0.7896
13 Li :fxzz -0.0023 -0.0269 -0.0640 -0.1660 0.1805 -0.7387 -0.0000
14 Li :g500 -0.0003 0.0342 -0.0692 0.2987 0.1350 -0.4143 -0.0070
15 Li :g500 -0.0003 0.0342 -0.0692 0.2987 0.1350 -0.4143 0.0209
16 Li :g500 -0.0027 0.0352 -0.0685 0.3032 0.1340 -0.4180 -0.0000
17 F :px -0.9149 0.0565 -0.0974 -0.1712 -0.1373 -0.0393 0.0000
18 F :px 0.0068 0.0046 0.0028 0.0157 -0.0149 0.0895 -0.0000
19 F :px 0.0070 -0.0201 -0.0119 -0.0472 0.0692 -0.3686 0.0000
20 F :px -0.0458 0.0134 -0.0187 -0.0311 -0.0774 0.4409 -0.0000
23 F :dxz 0.0110 0.0036 0.0013 0.0295 -0.0151 0.0284 0.0000
27 F :fxxx -0.0013 0.0019 0.0012 0.0033 -0.0075 0.0378 0.0004
28 F :fxyy -0.0013 0.0019 0.0012 0.0033 -0.0075 0.0378 -0.0012
29 F :fxzz -0.0034 0.0023 0.0007 0.0034 -0.0062 0.0267 -0.0000
Orbital 8 9 10 11
1 Li :px 0.0299 0.3366 0.0103 0.0748
2 Li :px 0.8807 -0.0379 -1.6585 -0.7465
3 Li :px -0.4670 2.3124 0.0889 0.0677
4 Li :px 0.1179 -0.6261 -0.0145 -0.0083
5 Li :dxz -1.8128 -0.2409 -1.2724 2.6482
6 Li :dxz 8.3886 0.9426 3.1325 -10.8190
7 Li :dxz -1.1941 -0.0912 -0.8773 1.0429
8 Li :fxxx 0.0450 0.1739 0.0525 0.0741
9 Li :fxyy 0.0450 0.1739 0.0525 0.0741
10 Li :fxzz -0.2768 0.1919 -0.1789 -0.4036
11 Li :fxxx -0.1418 -0.4975 0.1327 0.0056
12 Li :fxyy -0.1418 -0.4975 0.1327 0.0056
13 Li :fxzz 0.9787 -0.4143 -0.6486 -0.1982
14 Li :g500 -0.6024 -0.0813 -0.4143 0.9395
15 Li :g500 -0.6024 -0.0813 -0.4143 0.9395
16 Li :g500 -0.6032 -0.0699 -0.5020 0.9111
17 F :px -0.3091 -0.0499 -0.2430 -0.3309
18 F :px -0.3049 0.0007 0.6983 0.5602
19 F :px 1.2905 0.0027 -3.1499 -2.5226
20 F :px -1.5628 -0.1928 3.9208 2.4807
22 F :dxz -0.0072 -0.0019 -0.0034 -0.0145
23 F :dxz -0.0518 0.0175 -0.1335 -0.1422
24 F :fxxx -0.0037 -0.0003 0.0129 0.0104
25 F :fxyy -0.0037 -0.0003 0.0129 0.0104
26 F :fxzz -0.0046 0.0001 0.0127 0.0075
27 F :fxxx -0.1284 -0.0012 0.3189 0.2494
28 F :fxyy -0.1284 -0.0012 0.3189 0.2494
29 F :fxzz -0.1254 -0.0001 0.3196 0.2676
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.0366 -0.0090 0.0555 0.0098 0.0980 0.0146 0.0000
2 Li :py -0.0511 -0.1653 -0.3626 -0.2414 1.6236 0.1006 -0.0000
3 Li :py -0.0299 0.5893 2.1447 1.0721 -2.5933 -0.1601 -0.0000
4 Li :py 0.0039 -1.3071 -1.2565 -0.4211 0.8797 0.0491 -0.0000
5 Li :dyz -0.0238 0.1036 -0.2069 0.8836 0.3743 -1.1509 -0.0000
6 Li :dyz 0.0059 -0.4415 0.8942 -3.9475 -1.8518 5.3040 0.0000
7 Li :dyz -0.0293 0.2263 -0.5836 1.7829 0.5118 -1.2420 0.0000
8 Li :fxxy 0.0013 0.0097 0.0308 0.0059 -0.0769 -0.0616 0.2467
9 Li :fyyy 0.0013 0.0097 0.0308 0.0059 -0.0769 -0.0616 -0.0822
10 Li :fyzz -0.0076 0.0132 0.0304 0.0695 -0.0737 0.1882 0.0000
11 Li :fxxy 0.0011 -0.0256 -0.0702 -0.0202 0.2048 0.1758 -0.7896
12 Li :fyyy 0.0011 -0.0256 -0.0702 -0.0202 0.2048 0.1758 0.2632
13 Li :fyzz -0.0023 -0.0269 -0.0640 -0.1660 0.1805 -0.7387 0.0000
14 Li :g500 -0.0003 0.0342 -0.0692 0.2987 0.1350 -0.4143 0.0209
15 Li :g500 -0.0003 0.0342 -0.0692 0.2987 0.1350 -0.4143 -0.0070
16 Li :g500 -0.0027 0.0352 -0.0685 0.3032 0.1340 -0.4180 0.0000
17 F :py -0.9149 0.0565 -0.0974 -0.1712 -0.1373 -0.0393 0.0000
18 F :py 0.0068 0.0046 0.0028 0.0157 -0.0149 0.0895 -0.0000
19 F :py 0.0070 -0.0201 -0.0119 -0.0472 0.0692 -0.3686 0.0000
20 F :py -0.0458 0.0134 -0.0187 -0.0311 -0.0774 0.4409 -0.0000
23 F :dyz 0.0110 0.0036 0.0013 0.0295 -0.0151 0.0284 0.0000
27 F :fxxy -0.0013 0.0019 0.0012 0.0033 -0.0075 0.0378 -0.0012
28 F :fyyy -0.0013 0.0019 0.0012 0.0033 -0.0075 0.0378 0.0004
29 F :fyzz -0.0034 0.0023 0.0007 0.0034 -0.0062 0.0267 -0.0000
Orbital 8 9 10 11
1 Li :py 0.0299 0.3366 0.0103 0.0748
2 Li :py 0.8807 -0.0379 -1.6585 -0.7465
3 Li :py -0.4670 2.3124 0.0889 0.0677
4 Li :py 0.1179 -0.6261 -0.0145 -0.0083
5 Li :dyz -1.8128 -0.2409 -1.2724 2.6482
6 Li :dyz 8.3886 0.9426 3.1325 -10.8190
7 Li :dyz -1.1941 -0.0912 -0.8773 1.0429
8 Li :fxxy 0.0450 0.1739 0.0525 0.0741
9 Li :fyyy 0.0450 0.1739 0.0525 0.0741
10 Li :fyzz -0.2768 0.1919 -0.1789 -0.4036
11 Li :fxxy -0.1418 -0.4975 0.1327 0.0056
12 Li :fyyy -0.1418 -0.4975 0.1327 0.0056
13 Li :fyzz 0.9787 -0.4143 -0.6486 -0.1982
14 Li :g500 -0.6024 -0.0813 -0.4143 0.9395
15 Li :g500 -0.6024 -0.0813 -0.4143 0.9395
16 Li :g500 -0.6032 -0.0699 -0.5020 0.9111
17 F :py -0.3091 -0.0499 -0.2430 -0.3309
18 F :py -0.3049 0.0007 0.6983 0.5602
19 F :py 1.2905 0.0027 -3.1499 -2.5226
20 F :py -1.5628 -0.1928 3.9208 2.4807
22 F :dyz -0.0072 -0.0019 -0.0034 -0.0145
23 F :dyz -0.0518 0.0175 -0.1335 -0.1422
24 F :fxxy -0.0037 -0.0003 0.0129 0.0104
25 F :fyyy -0.0037 -0.0003 0.0129 0.0104
26 F :fyzz -0.0046 0.0001 0.0127 0.0075
27 F :fxxy -0.1284 -0.0012 0.3189 0.2494
28 F :fyyy -0.1284 -0.0012 0.3189 0.2494
29 F :fyzz -0.1254 -0.0001 0.3196 0.2676
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy 0.8124 1.6950 0.8085 -3.0884 0.1016 -0.0000 0.2070
2 Li :dxy -3.6473 -7.8266 -3.8009 11.5220 -0.4278 0.0000 -0.7519
3 Li :dxy 1.8139 1.6588 0.7395 -1.4417 0.0511 -0.0000 0.0806
4 Li :fxyz 0.0287 -0.1611 0.3695 0.1308 0.0692 -0.0000 1.5615
5 Li :fxyz -0.0867 0.5930 -1.1367 -0.0682 -0.0946 0.0000 -1.0286
6 Li :g500 0.2775 0.5913 0.2799 -1.0739 0.1518 -0.2887 0.0687
7 Li :g500 0.2775 0.5913 0.2799 -1.0739 0.1518 0.2887 0.0687
8 Li :g500 0.2775 0.5799 0.3122 -1.0972 -0.6315 -0.0000 0.0864
10 F :dxy 0.0004 0.0001 -0.0072 -0.0018 0.0035 0.0000 0.0104
11 F :dxy 0.0031 -0.0054 -0.0224 -0.0050 0.0690 -0.0000 0.0750
13 F :fxyz 0.0006 -0.0040 0.0118 0.0023 -0.0374 -0.0000 0.0204
Orbital 8 9 10
1 Li :dxy 0.8197 -0.2153 0.1837
2 Li :dxy -9.8947 0.2565 -0.0781
3 Li :dxy 0.9545 -0.0090 0.0142
4 Li :fxyz 0.0263 -0.6664 0.3305
5 Li :fxyz 0.0008 0.0992 -0.1978
6 Li :g500 1.0914 0.0197 -0.0118
7 Li :g500 1.0914 0.0197 -0.0118
8 Li :g500 1.1134 -0.4531 0.0751
9 F :dxy 0.0004 -0.0008 -0.0361
10 F :dxy -0.0057 0.1417 -0.0295
11 F :dxy -0.0573 1.3886 -0.0269
12 F :fxyz -0.0001 0.0004 -0.0921
13 F :fxyz 0.0063 0.0086 1.0516
14 F :g500 0.0012 -0.0299 -0.0243
15 F :g500 0.0012 -0.0299 -0.0243
16 F :g500 0.0013 -0.0290 -0.0260
Total CPU time used in SIRIUS : 2.57 seconds
Total wall time used in SIRIUS : 0.96 seconds
Date and time (Linux) : Wed Jan 22 22:24:18 2020
Host name : nazare087.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 : -107.3563534565743112
Iter. 1: Coupled cluster CC2 energy : -107.3562201719695679
Iter. 2: Coupled cluster CC2 energy : -107.3594218381250158
Iter. 3: Coupled cluster CC2 energy : -107.3604843523004604
Iter. 4: Coupled cluster CC2 energy : -107.3603375685576395
Iter. 5: Coupled cluster CC2 energy : -107.3603209625742210
Iter. 6: Coupled cluster CC2 energy : -107.3603476105493826
Iter. 7: Coupled cluster CC2 energy : -107.3603514096998452
Iter. 8: Coupled cluster CC2 energy : -107.3603496409878915
Iter. 9: Coupled cluster CC2 energy : -107.3603495625960988
Iter. 10: Coupled cluster CC2 energy : -107.3603494382967369
Iter. 11: Coupled cluster CC2 energy : -107.3603493922526582
Iter. 12: Coupled cluster CC2 energy : -107.3603494247460901
Iter. 13: Coupled cluster CC2 energy : -107.3603494304375801
CC2 energy converged to within 0.10D-07 is -107.360349430438
Final 2-norm of the CC vector function: 6.30787019D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9848941273
Total MP2 energy: -107.3563534566
Total CC2 energy: -107.3603494304
+--------------------------------------------+
! 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.225
Start vector guessed from diagonal
... selected element no.256
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2338641980 6.3637685437
2 0.2951755604 8.0321355838
3 0.3013238657 8.1994394821
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.126485232476711
@@ 1 2 -107.065173870024068
@@ 1 3 -107.059025564703461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1506 %
Double Excitation Contribution : 7.8494 %
||T1||/||T2|| : 3.4263
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 | | 0.811117 |
| 1 1 | 2 4 | 170 | | -0.224087 |
| 1 1 | 3 4 | 171 | | 0.396267 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.064321 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.063693 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.064321 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.063693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.191990
Printed all double excitations greater than 0.056034
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5019 %
Double Excitation Contribution : 7.4981 %
||T1||/||T2|| : 3.5124
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 | | 0.569833 |
| 2 2 | 2 1 | 226 | | -0.328831 |
| 3 3 | 1 1 | 256 | | -0.569833 |
| 3 3 | 2 1 | 257 | | 0.328831 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.055648 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.057503 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | -0.055648 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.057503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.192356
Printed all double excitations greater than 0.054765
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4666 %
Double Excitation Contribution : 8.5334 %
||T1||/||T2|| : 3.2739
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 | | 0.598335 |
| 2 2 | 2 1 | 226 | | -0.291494 |
| 3 3 | 1 1 | 256 | | 0.598335 |
| 3 3 | 2 1 | 257 | | -0.291494 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.059321 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.059321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.191276
Printed all double excitations greater than 0.058424
--------------------------
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.225
Start vector guessed from diagonal
... selected element no.256
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2330435113 6.3414365227
2 0.2900194485 7.8918306423
3 0.2937023171 7.9920465928
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.127305919172613
@@ 1 2 -107.070329981907378
@@ 1 3 -107.066647113381649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8384 %
Double Excitation Contribution (+/-): 1.1550 % / 2.0066 %
||T1||/||T2|| : 5.5344
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 | | 0.826121 |
| 1 1 | 2 4 | 170 | | -0.233773 |
| 1 1 | 3 4 | 171 | | 0.406210 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 4 3 | 175 113 | (+) 15338 | -0.007220 |
| 1 1 1 1 | 13 1 4 3 | 181 113 | (+) 16403 | 0.008145 |
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.009195 |
| 1 1 1 1 | 24 1 4 3 | 192 113 | (+) 18449 | -0.009314 |
| 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.009265 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.008748 |
| 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.012046 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.009562 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.013206 |
| 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | 0.008414 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | -0.009110 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.011840 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.020003 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.014668 |
| 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | -0.007556 |
| 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | 0.025193 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.015659 |
| 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | 0.013264 |
| 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | -0.008138 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.020794 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.025024 |
| 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.011047 |
| 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | -0.012806 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.008841 |
| 1 1 1 1 | 8 3 4 4 | 176 171 | (-) 15571 | 0.007155 |
| 1 1 1 1 | 11 3 4 4 | 179 171 | (-) 16102 | 0.011305 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.007258 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.010323 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.011855 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.015687 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.017904 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.023019 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.026302 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.029823 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.032704 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.022637 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.025248 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.029517 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.032409 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.013357 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.014256 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.016867 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.017799 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | 0.008369 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.008601 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.011443 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.012914 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | -0.008258 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | -0.007943 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | (+) 29330 | 0.007858 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | 0.008876 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | -0.007447 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | -0.008694 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | -0.007881 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.008848 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.008143 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.010630 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.012644 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.013245 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.014625 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.011294 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.012967 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.013776 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.015142 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.008198 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.008601 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.015687 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.017904 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.023019 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.026302 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.029823 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.032704 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.022637 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.025248 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.029517 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.032409 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.013357 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.014256 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.016867 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.017799 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | 0.008369 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.008601 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.011443 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.012914 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | -0.008258 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | -0.007943 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | (+) 37297 | 0.007858 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | 0.008876 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | -0.007447 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | -0.008694 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | -0.007881 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.008848 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.008143 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.010630 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.012644 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.013245 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.014625 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.011294 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.012967 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.013776 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.015142 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.008198 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.008601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.196813
Printed all double excitations greater than 0.007112
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4721 %
Double Excitation Contribution (+/-): 1.0100 % / 1.5179 %
||T1||/||T2|| : 6.2095
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 | | 0.559661 |
| 2 2 | 2 1 | 226 | | -0.352819 |
| 3 3 | 1 1 | 256 | | 0.559661 |
| 3 3 | 2 1 | 257 | | -0.352819 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (+) 25325 | -0.006675 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.007174 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | -0.006541 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | (+) 25336 | 0.007182 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | (-) 25336 | -0.007784 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.007061 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.007150 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.011081 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.011788 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.007931 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.008278 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.014067 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.014891 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | -0.007658 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | 0.008085 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | 0.007939 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | -0.008587 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.006600 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.006792 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.010783 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.011402 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.006706 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.007042 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.013223 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.013900 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.007699 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.008083 |
| 2 1 2 1 | 1 29 1 4 | 225 197 | (+) 25397 | -0.006787 |
| 2 1 2 1 | 1 29 1 4 | 225 197 | (-) 25397 | 0.007223 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (+) 32765 | -0.006675 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.007174 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | -0.006541 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | (+) 32776 | 0.007182 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | (-) 32776 | -0.007784 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | -0.007061 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | 0.007150 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.011081 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.011788 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.007931 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.008278 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.014067 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.014891 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | -0.007658 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | 0.008085 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | 0.007939 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.008587 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.006600 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.006792 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.010783 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.011402 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.006706 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.007042 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.013223 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.013900 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.007699 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.008083 |
| 3 1 3 1 | 1 29 1 4 | 256 197 | (+) 32837 | -0.006787 |
| 3 1 3 1 | 1 29 1 4 | 256 197 | (-) 32837 | 0.007223 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.011886 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.023183 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.016289 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.024214 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.012225 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.013669 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.006715 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.008396 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.007027 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.010543 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.008341 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.014110 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.006449 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | -0.008447 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.022121 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.021675 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.010309 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.022437 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.020132 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.015733 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.014061 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.019390 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.021098 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.009602 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.010599 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | 0.010560 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.011879 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (+) 36540 | -0.006834 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | -0.007609 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.021675 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.010309 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.018244 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.013755 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.009129 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.011500 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.007178 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.011021 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.012198 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | -0.007311 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.022437 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.020132 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.013755 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.009129 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.008113 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.015733 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.014061 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.011500 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.007178 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.019390 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.021098 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.011021 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.012198 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.009602 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.010599 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.010560 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.011879 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.007311 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (+) 32879 | -0.006834 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | 0.007609 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.011886 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.023183 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.016289 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.024214 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.012225 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.013669 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.006715 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.008396 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.007027 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.010543 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.008341 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.014110 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.006449 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.008447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.197456
Printed all double excitations greater than 0.006360
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3192 %
Double Excitation Contribution (+/-): 0.7918 % / 1.8890 %
||T1||/||T2|| : 6.0251
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 | | -0.575825 |
| 2 2 | 2 1 | 226 | | 0.342662 |
| 3 3 | 1 1 | 256 | | 0.575825 |
| 3 3 | 2 1 | 257 | | -0.342662 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (+) 25325 | 0.006878 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.007441 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | 0.006783 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | (+) 25336 | -0.007419 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | (-) 25336 | 0.008040 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.007125 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.007584 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.011346 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.012434 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.008093 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.008628 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.014446 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.015501 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.007356 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.008012 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | -0.008222 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.008911 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.006763 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.007040 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.011108 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.011810 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.006934 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.013647 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.014374 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.007497 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.007904 |
| 2 1 2 1 | 1 29 1 4 | 225 197 | (+) 25397 | 0.007019 |
| 2 1 2 1 | 1 29 1 4 | 225 197 | (-) 25397 | -0.007446 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (+) 32765 | -0.006878 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.007441 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | -0.006783 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | (+) 32776 | 0.007419 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | (-) 32776 | -0.008040 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | -0.007125 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | 0.007584 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.011346 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.012434 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.008093 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.008628 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.014446 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.015501 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | -0.007356 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | 0.008012 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | 0.008222 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.008911 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.006763 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.007040 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.011108 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.011810 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.006934 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.013647 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.014374 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.007497 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.007904 |
| 3 1 3 1 | 1 29 1 4 | 256 197 | (+) 32837 | -0.007019 |
| 3 1 3 1 | 1 29 1 4 | 256 197 | (-) 32837 | 0.007446 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.012738 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.024417 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.017078 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.025134 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.012646 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.014121 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | -0.006927 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.008651 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | 0.007244 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.010683 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.008392 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.013951 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.008278 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | 0.024956 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.010301 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.024156 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.019809 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.025024 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.013725 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.017573 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.020543 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.021591 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.010150 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.010749 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.011427 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.011806 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (+) 36540 | 0.007520 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | 0.007433 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.010301 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.024156 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | 0.019756 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.008654 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.014532 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.006840 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.012328 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.011401 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.011596 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.006733 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.019809 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.025024 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.008654 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.014532 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | 0.008217 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.013725 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.017573 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.006840 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.012328 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.020543 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.021591 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.011401 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.011596 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.010150 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.010749 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.011427 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.011806 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.006733 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (+) 32879 | -0.007520 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | 0.007433 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.012738 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.024417 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.017078 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.025134 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.012646 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.014121 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.006927 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.008651 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.007244 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.010683 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.008392 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.013951 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.008278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.197301
Printed all double excitations greater than 0.006549
*******************************************************************************
--------------------------
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.127
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2295809569 6.2472156256
2 0.3007036522 8.1825626125
3 0.3098879692 8.4324805918
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.130768473535312
@@ 2 2 -107.059645778268717
@@ 2 3 -107.050461461242818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1315 %
Double Excitation Contribution : 7.8685 %
||T1||/||T2|| : 3.4218
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 | | 0.810618 |
| 1 2 | 2 1 | 126 | | -0.230408 |
| 1 2 | 3 1 | 127 | | 0.391048 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 15 1 4 | 18 183 | 35690 | 0.061390 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.073180 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.057876 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.069344 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | 0.063132 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.060787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.191970
Printed all double excitations greater than 0.056102
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2130 %
Double Excitation Contribution : 7.7870 %
||T1||/||T2|| : 3.4412
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 | | -0.805994 |
| 2 1 | 2 4 | 95 | | 0.463711 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.066193 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.064059 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.067540 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.064634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9391
Printed all single excitations greater than 0.192055
Printed all double excitations greater than 0.055810
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2910 %
Double Excitation Contribution : 7.7090 %
||T1||/||T2|| : 3.4600
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 | | 0.817544 |
| 1 2 | 3 1 | 127 | | 0.234316 |
| 1 2 | 4 1 | 128 | | -0.313489 |
| 1 2 | 7 1 | 131 | | 0.233432 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | 0.078848 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | 0.071616 |
| 1 1 2 1 | 16 16 1 4 | 140 184 | 36008 | 0.066696 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | 0.062255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.192136
Printed all double excitations greater than 0.055530
*******************************************************************************
--------------------------
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.127
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2290695987 6.2333008614
2 0.2997071884 8.1554474554
3 0.3079447759 8.3796036129
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.131279831725536
@@ 2 2 -107.060642241987850
@@ 2 3 -107.052404654520615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1496 %
Double Excitation Contribution (+/-): 0.9027 % / 1.9477 %
||T1||/||T2|| : 5.8380
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 | | 0.826279 |
| 1 2 | 2 1 | 126 | | -0.245849 |
| 1 2 | 3 1 | 127 | | 0.398820 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.036381 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.035150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.197129
Printed all double excitations greater than 0.033766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9667 %
Double Excitation Contribution (+/-): 1.0645 % / 1.9688 %
||T1||/||T2|| : 5.6540
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 | | -0.818010 |
| 2 1 | 2 4 | 95 | | 0.482100 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 30 25 2 3 | 61 137 | (+) 26717 | -0.007341 |
| 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.009320 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.007041 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.008637 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | (+) 26723 | 0.008189 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.012125 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.009021 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.009260 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (+) 26734 | -0.009204 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.013087 |
| 2 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.008324 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.009226 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.012934 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.020899 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.014104 |
| 2 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | -0.007084 |
| 2 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | 0.026053 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.015821 |
| 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.012083 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | 0.016472 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | -0.017973 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.023358 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.025386 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.030887 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.033517 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.021608 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.023330 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.029648 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.032455 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.014302 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.015067 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.016492 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.017467 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.008103 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.008357 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.011086 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.012561 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | 0.008425 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | -0.008069 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | -0.007580 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | 0.008625 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.010155 |
| 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | -0.008018 |
| 2 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.013465 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.008405 |
| 2 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.007557 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.011557 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.013778 |
| 2 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | 0.007199 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.007863 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.013800 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.012840 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.017149 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.009916 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.014307 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.016803 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.017712 |
| 2 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.007147 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.009910 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.009890 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (+) 27123 | -0.007035 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007242 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.008442 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.009382 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | 0.012800 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.014124 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.015684 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.017155 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.012876 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.013949 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.016020 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.017523 |
| 2 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.007252 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009286 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.009807 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007208 |
| 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.009161 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.020051 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.025043 |
| 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | -0.010028 |
| 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.012387 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | -0.016984 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | -0.014997 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | 0.025147 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.029009 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.033715 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.019993 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.023426 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.030263 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.032664 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | -0.014428 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | 0.015043 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.016903 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.017496 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | -0.008318 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.008353 |
| 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | -0.007313 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.011461 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.012602 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | (+) 26839 | 0.008565 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | -0.008061 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | (+) 26840 | -0.007777 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | (-) 26840 | 0.008621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.196943
Printed all double excitations greater than 0.006967
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1551 %
Double Excitation Contribution (+/-): 0.9037 % / 1.9412 %
||T1||/||T2|| : 5.8439
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 | | 0.206042 |
| 1 2 | 2 1 | 126 | | 0.821258 |
| 1 2 | 3 1 | 127 | | 0.228547 |
| 1 2 | 4 1 | 128 | | -0.335539 |
| 1 2 | 7 1 | 131 | | 0.260161 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 16 4 4 | 109 184 | (-) 35977 | -0.036809 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | -0.035126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.197135
Printed all double excitations greater than 0.033734
*******************************************************************************
--------------------------
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.143
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2295809569 6.2472156256
2 0.3007036522 8.1825626125
3 0.3098879692 8.4324805918
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.130768473535298
@@ 3 2 -107.059645778268717
@@ 3 3 -107.050461461242804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1315 %
Double Excitation Contribution : 7.8685 %
||T1||/||T2|| : 3.4218
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 | | 0.810618 |
| 1 3 | 2 1 | 142 | | -0.230408 |
| 1 3 | 3 1 | 143 | | 0.391048 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | 0.063132 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.060787 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | 40297 | 0.061390 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.073180 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.057876 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.069344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.191970
Printed all double excitations greater than 0.056102
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2130 %
Double Excitation Contribution : 7.7870 %
||T1||/||T2|| : 3.4412
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 | | -0.805994 |
| 3 1 | 2 4 | 95 | | 0.463711 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.067540 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.064634 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.066193 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.064059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9391
Printed all single excitations greater than 0.192055
Printed all double excitations greater than 0.055810
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2910 %
Double Excitation Contribution : 7.7090 %
||T1||/||T2|| : 3.4600
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 | | 0.817544 |
| 1 3 | 3 1 | 143 | | 0.234316 |
| 1 3 | 4 1 | 144 | | -0.313489 |
| 1 3 | 7 1 | 147 | | 0.233432 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | 0.078848 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | 0.071616 |
| 1 1 3 1 | 37 39 1 4 | 177 207 | 40553 | 0.066696 |
| 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | 0.062255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.192136
Printed all double excitations greater than 0.055530
*******************************************************************************
--------------------------
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.143
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2290695987 6.2333008614
2 0.2997071884 8.1554474554
3 0.3079447759 8.3796036129
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.131279831725521
@@ 3 2 -107.060642241987850
@@ 3 3 -107.052404654520615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1496 %
Double Excitation Contribution (+/-): 0.9027 % / 1.9477 %
||T1||/||T2|| : 5.8380
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 | | 0.826279 |
| 1 3 | 2 1 | 142 | | -0.245849 |
| 1 3 | 3 1 | 143 | | 0.398820 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.036381 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.035150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.197129
Printed all double excitations greater than 0.033766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9667 %
Double Excitation Contribution (+/-): 1.0645 % / 1.9688 %
||T1||/||T2|| : 5.6540
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 | | -0.818010 |
| 3 1 | 2 4 | 95 | | 0.482100 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 30 25 2 3 | 61 137 | (+) 26717 | -0.007341 |
| 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.009320 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.007041 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.008637 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | (+) 26723 | 0.008189 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.012125 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.009021 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.009260 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (+) 26734 | -0.009204 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.013087 |
| 3 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.008324 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.009226 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.012934 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.020899 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.014104 |
| 3 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | -0.007084 |
| 3 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | 0.026053 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.015821 |
| 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.012083 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | -0.016984 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.014997 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.025147 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.029009 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.033715 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.019993 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.023426 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.030263 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.032664 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.014428 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.015043 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.016903 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.017496 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.008318 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.008353 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.011461 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.012602 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | 0.008565 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | -0.008061 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | -0.007777 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | 0.008621 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.010155 |
| 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | -0.008018 |
| 3 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.013465 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.008405 |
| 3 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.007557 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.011557 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.013778 |
| 3 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | 0.007199 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.009382 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.014124 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.017155 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.013949 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.017523 |
| 3 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.007252 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.009807 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007208 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.007863 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.013800 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.012840 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.017149 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.009916 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.014307 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.016803 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.017712 |
| 3 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.007147 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009910 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.009890 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | -0.007035 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007242 |
| 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.009161 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.020051 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.025043 |
| 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | -0.010028 |
| 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.012387 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | -0.017973 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | 0.025386 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.033517 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.023330 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.032455 |
| 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | 0.015067 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.017467 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.008357 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.012561 |
| 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | -0.008069 |
| 1 1 3 1 | 44 25 1 3 | 184 137 | (-) 26840 | 0.008625 |
| 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | -0.007313 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | -0.016472 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | 0.023358 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.030887 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.021608 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.029648 |
| 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | 0.014302 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.016492 |
| 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | 0.008103 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.011086 |
| 4 2 1 1 | 6 8 4 4 | 54 101 | (+) 68710 | -0.008425 |
| 4 2 1 1 | 7 8 4 4 | 55 101 | (+) 68711 | 0.007580 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.008442 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | -0.012800 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.015684 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.012876 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.016020 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.009286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.196943
Printed all double excitations greater than 0.006967
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1551 %
Double Excitation Contribution (+/-): 0.9037 % / 1.9412 %
||T1||/||T2|| : 5.8439
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 | | 0.206042 |
| 1 3 | 2 1 | 142 | | 0.821258 |
| 1 3 | 3 1 | 143 | | 0.228547 |
| 1 3 | 4 1 | 144 | | -0.335539 |
| 1 3 | 7 1 | 147 | | 0.260161 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 40 1 4 | 12 208 | (-) 40584 | -0.036809 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | -0.035126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.197135
Printed all double excitations greater than 0.033734
*******************************************************************************
--------------------------
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. 65
Start vector guessed from diagonal
... selected element no. 96
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 0.2951758135 8.0321424711
2 0.2963791800 8.0648877381
3 0.3614422782 9.8353447010
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.065173616919552
@@ 4 2 -107.063970250463612
@@ 4 3 -106.998907152267734
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2150 %
Double Excitation Contribution : 7.7850 %
||T1||/||T2|| : 3.4417
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 | | 0.568940 |
| 2 3 | 2 1 | 97 | | -0.328314 |
| 3 2 | 1 1 | 65 | | 0.568960 |
| 3 2 | 2 1 | 66 | | -0.328326 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.012055 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.011614 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.014736 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.013430 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.015918 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.030285 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.041106 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.052948 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.037154 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.049113 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.024788 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.027358 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.013367 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016531 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.014105 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.027244 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.036715 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.046915 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.032715 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.043441 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.021469 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.023876 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.011606 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.015146 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.012469 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.015209 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.017339 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.023521 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.027057 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.022036 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.026030 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.011877 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.015071 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.015039 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.024666 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.017099 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.030730 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.017665 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.013938 |
| 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | -0.012632 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.023392 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.028471 |
| 4 1 1 1 | 9 50 2 4 | 25 218 | 65783 | -0.014741 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.027243 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.036713 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.046913 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.032714 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.043441 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.021469 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.023875 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.011334 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.015420 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.013350 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.015208 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.015070 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | -0.011375 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.015040 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.024667 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.017100 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | 0.030731 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.017665 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.013938 |
| 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | -0.012632 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.023392 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.028473 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.015958 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.021785 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.023985 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.020315 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.023098 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.013254 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.012054 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.011613 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.014735 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.013429 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.015918 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.011606 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.015145 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.012468 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.030284 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.041104 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.052946 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.037153 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.049112 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.024787 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027357 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.015958 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.021784 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.023984 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.020314 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.023097 |
| 2 1 3 1 | 10 35 1 3 | 105 147 | 56917 | -0.014742 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.011335 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.015421 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.013351 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.011375 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.013366 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.016530 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.014104 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.013254 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.017339 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.023520 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.027056 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.022035 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.026028 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.011876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.192057
Printed all double excitations greater than 0.011161
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4535 %
Double Excitation Contribution : 7.5465 %
||T1||/||T2|| : 3.5002
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 | | 0.572157 |
| 2 3 | 2 1 | 97 | | -0.325724 |
| 3 2 | 1 1 | 65 | | -0.572010 |
| 3 2 | 2 1 | 66 | | 0.325639 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.012126 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.011680 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.014822 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.013507 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.016009 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.026942 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.039530 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.052640 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.036904 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.049301 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.024935 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.027487 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.013434 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.016615 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.014182 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.026942 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.036475 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.046995 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.032802 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.043852 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.021676 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.024109 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.011737 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.015325 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | 0.012573 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.015077 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.012160 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.020702 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.025885 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.021181 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.025646 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.011753 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.014898 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.015140 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.024842 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.017208 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.030934 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.017778 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.014021 |
| 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | -0.012720 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.023537 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.028648 |
| 4 1 1 1 | 9 50 2 4 | 25 218 | 65783 | -0.014827 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.026951 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.036484 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.047006 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.032810 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.043864 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.021682 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.024115 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.011237 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.015290 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.013249 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.015082 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.014902 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.011445 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.015137 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.024836 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.017204 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.030926 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.017773 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.014017 |
| 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | 0.012717 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.023530 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.028641 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.015216 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.020702 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.023545 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.019702 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.023122 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013243 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.012129 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.011683 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.014826 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.013510 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.016012 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.011740 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.015328 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.012575 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.026951 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.039540 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.052652 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.036913 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.049315 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.024942 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027495 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.015221 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.020709 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.023551 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.019706 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.023126 |
| 2 1 3 1 | 10 35 1 3 | 105 147 | 56917 | 0.014824 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.011234 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.015287 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.013246 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.011447 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.013437 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.016619 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.014185 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.013247 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.012166 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.020709 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.025892 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.021186 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.025651 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.011756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.192305
Printed all double excitations greater than 0.010988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9143 %
Double Excitation Contribution : 8.0857 %
||T1||/||T2|| : 3.3716
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 | | 0.347308 |
| 2 3 | 2 1 | 97 | | 0.550523 |
| 3 2 | 1 1 | 65 | | 0.347175 |
| 3 2 | 2 1 | 66 | | 0.550300 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.020582 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.024154 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.036138 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.022114 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.032418 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.017436 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.017568 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.018308 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.020663 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.031976 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.018649 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.028608 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.015436 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.015302 |
| 4 1 1 1 | 13 37 4 3 | 61 149 | 57125 | 0.011551 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.027295 |
| 4 1 1 1 | 13 38 1 3 | 13 150 | 57203 | -0.014404 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.025214 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.041258 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.049588 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.037266 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.046883 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.023147 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.026514 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.012916 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.015970 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.013401 |
| 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.012658 |
| 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | 0.012446 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | 0.011513 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.018035 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.021143 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.011821 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.014668 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.018678 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.018306 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.020674 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.031994 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.018657 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.028612 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.015443 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.015311 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | -0.014256 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.022887 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.016774 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.029088 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.016810 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.014090 |
| 4 1 1 1 | 13 52 3 4 | 45 220 | 66055 | -0.011411 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.023002 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.027307 |
| 4 1 1 1 | 11 52 4 4 | 59 220 | 66069 | -0.014409 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.026526 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.012921 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.015976 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.013405 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.018026 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | 0.021140 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.011819 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.014662 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.018667 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.014054 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | 0.013019 |
| 3 1 2 1 | 14 37 1 3 | 78 149 | 57142 | 0.015296 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.022301 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.037246 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.043692 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.033449 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.041437 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.019904 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.023288 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | -0.014630 |
| 3 1 2 1 | 24 38 1 3 | 88 150 | 57278 | -0.011836 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.020581 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.024168 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.036159 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.022123 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.032423 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.017444 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.017577 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.022305 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.037261 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.043713 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.033465 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.041455 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.019912 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | -0.014249 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.022876 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.016766 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.029075 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.016803 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.014084 |
| 2 1 3 1 | 30 37 1 3 | 125 149 | 57189 | -0.011406 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.022992 |
| 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.013247 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | 0.011967 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | 0.012749 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.012791 |
| 2 1 3 1 | 12 51 1 4 | 107 219 | 65991 | 0.011555 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.014060 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | 0.013025 |
| 2 1 3 1 | 29 51 1 4 | 124 219 | 66008 | 0.015301 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.023298 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | -0.014636 |
| 2 1 3 1 | 8 52 1 4 | 103 220 | 66113 | -0.011840 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.025220 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.041272 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.049612 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.037285 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.046903 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.023157 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.012661 |
| 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | 0.012449 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | 0.011516 |
| 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.013247 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | 0.011968 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | 0.012751 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.012793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.191744
Printed all double excitations greater than 0.011374
*******************************************************************************
--------------------------
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. 65
Start vector guessed from diagonal
... selected element no. 96
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 0.2936999549 7.9919823155
2 0.2961162647 8.0577334503
3 0.3607829412 9.8174032300
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.066649475528507
@@ 4 2 -107.064233165709084
@@ 4 3 -106.999566489215965
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3192 %
Double Excitation Contribution (+/-): 0.7918 % / 1.8890 %
||T1||/||T2|| : 6.0251
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 | | 0.575775 |
| 2 3 | 2 1 | 97 | | -0.342709 |
| 3 2 | 1 1 | 65 | | 0.575820 |
| 3 2 | 2 1 | 66 | | -0.342736 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (+) 56845 | -0.006877 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.007440 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.006782 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | (+) 56856 | 0.007418 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | -0.008039 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.013244 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019552 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.026242 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.018446 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024797 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.012537 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.013844 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.006777 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008391 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.007136 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.011710 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.010297 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017336 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.019809 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.023196 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.013726 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.016207 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.020545 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021933 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.010150 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.010857 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.011427 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.012082 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | -0.007519 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.007690 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.007499 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.007907 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.010336 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.013414 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.010813 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.013542 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.007861 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.007124 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.007583 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.011345 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.012433 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.008094 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.008628 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.014447 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.015502 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.008222 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.008911 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.006763 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.007041 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.011107 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.011809 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.013645 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.014372 |
| 4 1 1 1 | 9 50 2 4 | 25 218 | (+) 65783 | -0.007018 |
| 4 1 1 1 | 9 50 2 4 | 25 218 | (-) 65783 | 0.007444 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.011708 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017335 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.023194 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.016205 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021932 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.010856 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.012081 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.007358 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.008014 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.006936 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.007499 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.007906 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.007860 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.007124 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.007584 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.011346 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.012434 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.008094 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.008629 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.014448 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.015503 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.008223 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.008912 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.006763 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.007041 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.011108 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.011810 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.013646 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.014373 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009426 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.008659 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.011809 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.006843 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.009913 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011403 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.012014 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006734 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.006912 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (+) 65711 | -0.006877 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.007440 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.006781 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | (+) 65722 | 0.007417 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | -0.008038 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.007690 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.013243 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.019550 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.026239 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.018445 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024796 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.012537 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013843 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.010296 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.009425 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.011809 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.009913 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.012013 |
| 2 1 3 1 | 10 35 1 3 | 105 147 | (+) 56917 | -0.007018 |
| 2 1 3 1 | 10 35 1 3 | 105 147 | (-) 56917 | 0.007445 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.007359 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.008014 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.006937 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.006777 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008390 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.007135 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.006911 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.010335 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.013413 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.010812 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.013541 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.019807 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.008658 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.013726 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.006843 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.020543 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.011403 |
| 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | 0.007518 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.010150 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.011426 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.197301
Printed all double excitations greater than 0.006549
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1863 %
Double Excitation Contribution (+/-): 0.8233 % / 1.9904 %
||T1||/||T2|| : 5.8771
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 | | 0.585929 |
| 2 3 | 2 1 | 97 | | -0.334505 |
| 3 2 | 1 1 | 65 | | -0.585775 |
| 3 2 | 2 1 | 66 | | 0.334415 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (+) 56845 | 0.007012 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.007588 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.006915 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | (+) 56856 | -0.007560 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | 0.008195 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.015356 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.020934 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.027165 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.019078 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.025369 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.012806 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.014136 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.006916 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008559 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | -0.007279 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.012222 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.010864 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.017969 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.020671 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.023833 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.014288 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.016602 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.021277 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.022315 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.010385 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.011054 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.011730 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.012278 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | 0.007734 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.007793 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.007345 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.007740 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.008508 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.011505 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.013651 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.010984 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.013362 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007723 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.007286 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.007750 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.011597 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.012715 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.008271 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.008809 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.014764 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.015835 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.008392 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.009100 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.006898 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.007178 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.011332 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.012049 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.013924 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.014665 |
| 4 1 1 1 | 9 50 2 4 | 25 218 | (+) 65783 | -0.007155 |
| 4 1 1 1 | 9 50 2 4 | 25 218 | (-) 65783 | 0.007591 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.012224 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017973 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.023839 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.016607 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.022321 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.011057 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.012281 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.007219 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.007849 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.006801 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.007348 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.007742 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.007725 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.007284 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.007748 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.011594 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.012712 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.008268 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.008806 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.014760 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.015830 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.008390 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.009098 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | -0.006896 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.007176 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.011329 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.012046 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.013921 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.014662 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.009744 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.008817 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.011721 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.007054 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.009997 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.011553 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.011673 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006733 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.006723 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (+) 65711 | -0.007013 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.007590 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.006916 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | (+) 65722 | 0.007562 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | -0.008198 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.007795 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.015359 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.020938 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.027172 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.019084 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.025377 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.012809 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.014139 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.010866 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.009747 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.011724 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.010000 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.011675 |
| 2 1 3 1 | 10 35 1 3 | 105 147 | (+) 56917 | 0.007153 |
| 2 1 3 1 | 10 35 1 3 | 105 147 | (-) 56917 | -0.007589 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.007218 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.007848 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.006799 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.006917 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008561 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.007281 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.006725 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.008510 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.011508 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.013655 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.010987 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.013364 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.020677 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.008820 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.014292 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.007056 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.021283 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.011555 |
| 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | 0.007736 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.010388 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.011733 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.197166
Printed all double excitations greater than 0.006710
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9754 %
Double Excitation Contribution (+/-): 0.9493 % / 2.0753 %
||T1||/||T2|| : 5.6623
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 | | 0.368692 |
| 2 3 | 2 1 | 97 | | 0.555749 |
| 3 2 | 1 1 | 65 | | 0.368505 |
| 3 2 | 2 1 | 66 | | 0.555414 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.009635 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.014824 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.019200 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.012405 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.017225 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.009223 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.009329 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.008433 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.022228 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.012982 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.015923 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.016992 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.012259 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.010579 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.014065 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.015203 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.007568 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.008160 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.007377 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.008130 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.013012 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.013745 |
| 4 1 1 1 | 13 38 1 3 | 13 150 | (-) 57203 | 0.007251 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.014343 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.017917 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.024875 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.017713 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.023588 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.011674 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.013331 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.008109 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.008755 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.009548 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.010507 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.011211 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.007331 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.007805 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009409 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.009916 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.008434 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.012989 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.017003 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.010585 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.015207 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.008163 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.008133 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | (-) 66046 | 0.007171 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.010563 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.011523 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.007743 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.008429 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.013561 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.014648 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.007762 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.008456 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.007086 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.010826 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.011578 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.013020 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.013754 |
| 4 1 1 1 | 11 52 4 4 | 59 220 | (-) 66069 | 0.007257 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.013339 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.008114 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.008749 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.009542 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.010503 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.011207 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.007329 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.007803 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.009404 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.009910 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | 0.007079 |
| 3 1 2 1 | 14 37 1 3 | 78 149 | (+) 57142 | 0.007111 |
| 3 1 2 1 | 14 37 1 3 | 78 149 | (-) 57142 | -0.007703 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.012871 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.015889 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.019886 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.021899 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.010327 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.015785 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.019461 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.020843 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.009253 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.010034 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.011001 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.011702 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | (+) 57276 | -0.007359 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | (-) 57276 | 0.007433 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.009637 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.014830 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.019213 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.012413 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.017229 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.009226 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.009334 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.022239 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.012877 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.015897 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.021912 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.015796 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.020857 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.010040 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | (-) 57180 | 0.007167 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.010557 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.011516 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.007738 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.008423 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.013552 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.014638 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.007757 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.008450 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.007081 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.010820 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.011571 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | 0.007084 |
| 2 1 3 1 | 29 51 1 4 | 124 219 | (+) 66008 | 0.007116 |
| 2 1 3 1 | 29 51 1 4 | 124 219 | (-) 66008 | -0.007708 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.011710 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | (-) 66111 | 0.007437 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.014350 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.017926 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.024888 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.017724 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.023605 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.011682 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.015933 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.019899 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.012266 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.010334 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.014068 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.019474 |
| 4 2 1 2 | 10 26 2 1 | 26 250 | (+) 69816 | 0.007364 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.007571 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.009259 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.007380 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.011008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.196952
Printed all double excitations greater than 0.006957
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 : -107.3603494304375801
Iter. 1: Coupled cluster CCSD energy : -107.3512638702709694
Iter. 2: Coupled cluster CCSD energy : -107.3550522681639876
Iter. 3: Coupled cluster CCSD energy : -107.3569765632875885
Iter. 4: Coupled cluster CCSD energy : -107.3568224390186714
Iter. 5: Coupled cluster CCSD energy : -107.3567657529061989
Iter. 6: Coupled cluster CCSD energy : -107.3567522714327680
Iter. 7: Coupled cluster CCSD energy : -107.3567448625166207
Iter. 8: Coupled cluster CCSD energy : -107.3567415800716134
Iter. 9: Coupled cluster CCSD energy : -107.3567418894786698
Iter. 10: Coupled cluster CCSD energy : -107.3567418858447695
CCSD energy converged to within 0.10D-07 is -107.356741885845
Final 2-norm of the CC vector function: 8.24931366D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9848941273
Total RSTAR energy: -107.3603494304
Total CCSD energy: -107.3567418858
+--------------------------------------------+
! 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 0.2743226633 7.4646993890
2 0.3255473667 8.8585944726
3 0.3415849312 9.2949988045
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.082419222528472
@@ 1 2 -107.031194519190691
@@ 1 3 -107.015156954598183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4055 %
Double Excitation Contribution : 4.5945 %
||T1||/||T2|| : 4.5569
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 | | 0.798822 |
| 1 1 | 2 4 | 170 | | -0.254530 |
| 1 1 | 3 4 | 171 | | 0.414448 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.046132 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.046132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9375
Printed all single excitations greater than 0.195351
Printed all double excitations greater than 0.042870
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3076 %
Double Excitation Contribution : 4.6924 %
||T1||/||T2|| : 4.5068
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 | | 0.536564 |
| 2 2 | 2 1 | 226 | | -0.370856 |
| 3 3 | 1 1 | 256 | | -0.536564 |
| 3 3 | 2 1 | 257 | | 0.370856 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | 0.009311 |
| 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | 0.009134 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | -0.011707 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | 0.010743 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | 0.012725 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | -0.013425 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | 0.010004 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | 0.019601 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | -0.012822 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | 0.011304 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | 25382 | 0.009243 |
| 2 1 2 1 | 1 15 1 4 | 225 183 | 25383 | -0.008674 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.016346 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | 0.011720 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.020831 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | -0.014006 |
| 2 1 2 1 | 1 29 1 4 | 225 197 | 25397 | -0.011243 |
| 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | -0.009311 |
| 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | -0.009134 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | 0.011707 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | -0.010743 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | -0.012725 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | 0.013425 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | -0.010004 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | -0.019601 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | 0.012822 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | -0.011304 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | 32822 | -0.009243 |
| 3 1 3 1 | 1 15 1 4 | 256 183 | 32823 | 0.008674 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.016346 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | -0.011720 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.020831 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | 0.014006 |
| 3 1 3 1 | 1 29 1 4 | 256 197 | 32837 | 0.011243 |
| 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.015048 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.033777 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.037871 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.029081 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.040131 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | 0.020246 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | 0.024635 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | 0.012491 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.015875 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.013173 |
| 2 2 2 2 | 18 1 1 1 | 242 225 | 29386 | 0.009546 |
| 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.016709 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.029643 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | -0.025148 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.028587 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | -0.012377 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | -0.017478 |
| 2 2 2 2 | 13 2 1 1 | 237 226 | 28192 | -0.008797 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | 0.011260 |
| 2 2 2 2 | 3 3 1 1 | 227 227 | 25878 | -0.010494 |
| 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | -0.015171 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | -0.014620 |
| 2 2 2 2 | 7 4 1 1 | 231 228 | 26793 | -0.011283 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | 0.010285 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | 0.022870 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.016963 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.029475 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | 0.015514 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | 0.018249 |
| 3 2 3 2 | 13 1 1 1 | 268 225 | 36003 | 0.009247 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.012207 |
| 3 2 3 2 | 17 1 1 1 | 272 225 | 37081 | -0.009959 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | -0.010285 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.012315 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | -0.009788 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.019420 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | 34942 | -0.009143 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | -0.012521 |
| 3 2 3 2 | 15 2 1 1 | 270 226 | 36541 | 0.008760 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | -0.022870 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | 0.012315 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | -0.016963 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | 0.009788 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.029475 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | 0.019420 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | -0.015514 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | 33129 | 0.009143 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | -0.018249 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | 0.012521 |
| 3 2 3 2 | 1 13 1 1 | 256 237 | 32877 | -0.009247 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | 0.012207 |
| 3 2 3 2 | 2 15 1 1 | 257 239 | 33135 | -0.008760 |
| 3 2 3 2 | 1 17 1 1 | 256 241 | 32881 | 0.009959 |
| 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | 0.015048 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | -0.033777 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.037871 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | -0.029081 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.040131 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | -0.020246 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | -0.024635 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | -0.012491 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | 0.015875 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | 0.013173 |
| 3 3 3 3 | 18 1 1 1 | 273 256 | 37384 | -0.009546 |
| 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | 0.016709 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | 0.029643 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | 0.025148 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | 0.028587 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | 0.012377 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.017478 |
| 3 3 3 3 | 13 2 1 1 | 268 257 | 36035 | 0.008797 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | -0.011260 |
| 3 3 3 3 | 3 3 1 1 | 258 258 | 33411 | 0.010494 |
| 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | 0.015171 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | 0.014620 |
| 3 3 3 3 | 7 4 1 1 | 262 259 | 34450 | 0.011283 |
| 1 2 2 1 | 28 1 1 3 | 152 63 | 52580 | 0.010358 |
| 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | 0.010423 |
| 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | -0.010423 |
| 1 3 3 1 | 28 1 1 3 | 168 63 | 74438 | 0.010358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.195251
Printed all double excitations greater than 0.008665
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1742 %
Double Excitation Contribution : 4.8258 %
||T1||/||T2|| : 4.4410
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 | | 0.596437 |
| 2 2 | 2 1 | 226 | | -0.309258 |
| 3 3 | 1 1 | 256 | | 0.596437 |
| 3 3 | 2 1 | 257 | | -0.309258 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | 0.010129 |
| 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | 0.010070 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | -0.012825 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | 0.011802 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | 0.014052 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | -0.013584 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | 0.010668 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | 0.021058 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | -0.009448 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | 0.012259 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | 25382 | 0.009829 |
| 2 1 2 1 | 1 15 1 4 | 225 183 | 25383 | -0.009741 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.017714 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | 0.009082 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.022874 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | -0.011110 |
| 2 1 2 1 | 1 29 1 4 | 225 197 | 25397 | -0.012429 |
| 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | 0.010129 |
| 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | 0.010070 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | -0.012825 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | 0.011802 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | 0.014052 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | -0.013584 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | 0.010668 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | 0.021058 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | -0.009448 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | 0.012259 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | 32822 | 0.009829 |
| 3 1 3 1 | 1 15 1 4 | 256 183 | 32823 | -0.009741 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | -0.017714 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | 0.009082 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | 0.022874 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.011110 |
| 3 1 3 1 | 1 29 1 4 | 256 197 | 32837 | -0.012429 |
| 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.016608 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.034260 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.039106 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.029675 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.042929 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | 0.022432 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | 0.026809 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | 0.013689 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.017409 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.014769 |
| 2 2 2 2 | 18 1 1 1 | 242 225 | 29386 | 0.010694 |
| 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.013754 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.022059 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | -0.018725 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.021715 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | -0.009950 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | -0.013762 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | 0.009053 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | 32865 | -0.026904 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | 0.027399 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | 0.030906 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.023123 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.033086 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | 0.017283 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | 0.020127 |
| 3 2 3 2 | 13 1 1 1 | 268 225 | 36003 | 0.010138 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.013297 |
| 3 2 3 2 | 17 1 1 1 | 272 225 | 37081 | -0.011124 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.027399 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | 33122 | -0.021809 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.016796 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | -0.014533 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.016220 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | -0.010104 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.030906 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | -0.016796 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | 0.023123 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | -0.014533 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | 0.033086 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | -0.016220 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.017283 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | 0.020127 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | -0.010104 |
| 3 2 3 2 | 1 13 1 1 | 256 237 | 32877 | 0.010138 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | -0.013297 |
| 3 2 3 2 | 1 17 1 1 | 256 241 | 32881 | -0.011124 |
| 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.016608 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.034260 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.039106 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.029675 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | 0.042929 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.022432 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | 0.026809 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.013689 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | -0.017409 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | -0.014769 |
| 3 3 3 3 | 18 1 1 1 | 273 256 | 37384 | 0.010694 |
| 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.013754 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | -0.022059 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | -0.018725 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | -0.021715 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | -0.009950 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | -0.013762 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | 0.009053 |
| 1 2 2 1 | 28 1 1 3 | 152 63 | 52580 | 0.011473 |
| 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | 0.011473 |
| 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | 0.011473 |
| 1 3 3 1 | 28 1 1 3 | 168 63 | 74438 | -0.011473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.195115
Printed all double excitations greater than 0.008787
--------------------------
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 0.2723196460 7.4101945139
2 0.3160146141 8.5991950792
3 0.3220788426 8.7642111310
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.084422239893044
@@ 1 2 -107.040727271782615
@@ 1 3 -107.034663043278215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3600 %
Double Excitation Contribution (+/-): 0.4897 % / 1.1504 %
||T1||/||T2|| : 7.7443
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 | | 0.799992 |
| 1 1 | 2 4 | 170 | | -0.263236 |
| 1 1 | 3 4 | 171 | | 0.420058 |
| 1 1 | 6 4 | 174 | | 0.201449 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 1 4 3 | 181 113 | (+) 16403 | 0.005378 |
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.006333 |
| 1 1 1 1 | 24 1 4 3 | 192 113 | (+) 18449 | -0.005989 |
| 1 1 1 1 | 30 1 4 3 | 198 113 | (-) 19616 | -0.006419 |
| 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.006996 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.006974 |
| 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.009561 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.007799 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.010966 |
| 1 1 1 1 | 3 24 4 3 | 171 136 | (-) 14671 | -0.005723 |
| 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | 0.007103 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.007236 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.012271 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.009228 |
| 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | 0.017996 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.011262 |
| 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | 0.009614 |
| 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | -0.006578 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.016348 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.021226 |
| 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.009172 |
| 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | -0.011797 |
| 1 1 1 1 | 33 1 4 4 | 201 169 | (-) 20269 | -0.006444 |
| 1 1 1 1 | 11 2 4 4 | 179 170 | (-) 16101 | -0.006044 |
| 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | 0.005194 |
| 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | -0.006972 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.006284 |
| 1 1 1 1 | 11 3 4 4 | 179 171 | (-) 16102 | 0.009070 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.005756 |
| 1 1 1 1 | 14 3 4 4 | 182 171 | (-) 16642 | 0.005601 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.008825 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.011070 |
| 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | -0.005389 |
| 1 1 1 1 | 29 3 4 4 | 197 171 | (-) 19477 | -0.006452 |
| 1 1 1 1 | 18 6 4 4 | 186 174 | (-) 17379 | 0.005185 |
| 2 1 2 1 | 17 1 1 3 | 241 113 | (-) 29033 | -0.005674 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.007507 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.008992 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.011766 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.014155 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.016303 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.019329 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.013032 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.015560 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.018990 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.023156 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.008782 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.010459 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.011730 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.014069 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | 0.005966 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.007012 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.008295 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.010823 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | -0.005750 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | -0.006202 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | (+) 29330 | 0.005670 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | 0.007603 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | -0.006423 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | -0.006013 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.007694 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.006197 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.007608 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.008203 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.009861 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.007229 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.008714 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.009812 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.012064 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.006251 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.007494 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.005833 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | 0.005690 |
| 3 1 3 1 | 17 1 1 3 | 272 113 | (-) 36969 | -0.005674 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.007507 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.008992 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.011766 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.014155 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.016303 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.019329 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.013032 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.015560 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.018990 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.023156 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.008782 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.010459 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.011730 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.014069 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | 0.005966 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.007012 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.008295 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.010823 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | -0.005750 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | -0.006202 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | (+) 37297 | 0.005670 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | 0.007603 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | -0.006423 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | -0.006013 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.007694 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.006197 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.007608 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.008203 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.009861 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.007229 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.008714 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.009812 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.012064 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.006251 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.007494 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.005833 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | 0.005690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.198353
Printed all double excitations greater than 0.005123
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6270 %
Double Excitation Contribution (+/-): 0.4925 % / 0.8805 %
||T1||/||T2|| : 8.4755
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 | | 0.507710 |
| 2 2 | 2 1 | 226 | | -0.388691 |
| 2 2 | 3 1 | 227 | | -0.209504 |
| 3 3 | 1 1 | 256 | | 0.507710 |
| 3 3 | 2 1 | 257 | | -0.388691 |
| 3 3 | 3 1 | 258 | | -0.209504 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.005442 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | -0.004986 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | (-) 25336 | -0.005971 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.005605 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.006100 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.004702 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.008062 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.009181 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | -0.005833 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | 0.006626 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | -0.005273 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.006679 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.007697 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.005412 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.006082 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.008458 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.009820 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.006362 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.007313 |
| 2 1 2 1 | 1 29 1 4 | 225 197 | (-) 25397 | 0.005331 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.005442 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | -0.004986 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | (-) 32776 | -0.005971 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.005605 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.006100 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.004702 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.008062 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.009181 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | -0.005833 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | 0.006626 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.005273 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.006679 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.007697 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.005412 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.006082 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.008458 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.009820 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.006362 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.007313 |
| 3 1 3 1 | 1 29 1 4 | 256 197 | (-) 32837 | 0.005331 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.005544 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.012829 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.009758 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.017521 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.009424 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.011263 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.005811 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007462 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.006207 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.007423 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.006006 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.012620 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.006363 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | -0.008466 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | 0.005874 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | -0.005524 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.010094 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.011519 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.012679 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.010259 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.009546 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.007672 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.012578 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.013616 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.006199 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.007241 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | 0.007286 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.008520 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (+) 36540 | -0.004796 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | -0.005733 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.011519 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.012149 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.010779 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.005896 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.009249 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.004758 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.009897 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.009742 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.004715 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | -0.005748 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | -0.006394 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.012679 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.010259 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.010779 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.005896 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.008411 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | -0.005823 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | -0.005831 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.009546 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.007672 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.009249 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.004758 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | -0.005823 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.006265 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.012578 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.013616 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.009897 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.009742 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | -0.005831 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.006199 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.007241 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.004715 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.007286 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.008520 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.005748 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.006394 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (+) 32879 | -0.004796 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | 0.005733 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.005544 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.012829 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.009758 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.017521 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.009424 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.011263 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.005811 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007462 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.006207 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.007423 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.006006 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.012620 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.006363 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.008466 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | 0.005874 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | -0.005524 |
| 1 2 2 1 | 28 1 1 3 | 152 63 | (-) 52580 | 0.004925 |
| 4 2 3 1 | 9 1 1 3 | 189 63 | (-) 58870 | 0.004925 |
| 4 3 2 1 | 9 1 1 3 | 133 63 | (-) 69188 | 0.004925 |
| 1 3 3 1 | 28 1 1 3 | 168 63 | (-) 74438 | -0.004925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.198622
Printed all double excitations greater than 0.004687
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5340 %
Double Excitation Contribution (+/-): 0.3373 % / 1.1287 %
||T1||/||T2|| : 8.1982
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 | | -0.530570 |
| 2 2 | 2 1 | 226 | | 0.383182 |
| 3 3 | 1 1 | 256 | | 0.530570 |
| 3 3 | 2 1 | 257 | | -0.383182 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.005789 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | 0.005312 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | (-) 25336 | 0.006296 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.005666 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.006654 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.004978 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.008216 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.009725 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.005466 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.006696 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.005602 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.006848 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.008114 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.005146 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.006108 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.008707 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.010328 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.006080 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.007295 |
| 2 1 2 1 | 1 29 1 4 | 225 197 | (-) 25397 | -0.005577 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.005789 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | -0.005312 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | (-) 32776 | -0.006296 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.005666 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.006654 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.004978 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.008216 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.009725 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | -0.005466 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | 0.006696 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.005602 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.006848 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.008114 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.005146 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.006108 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.008707 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.010328 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.006080 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.007295 |
| 3 1 3 1 | 1 29 1 4 | 256 197 | (-) 32837 | 0.005577 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.006107 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.013834 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.010459 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.018553 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.009918 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.011851 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | -0.006103 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007827 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | 0.006512 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.007722 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.006164 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.012739 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.006328 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.008457 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | -0.005839 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | 0.005194 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | 0.012099 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.013640 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.009617 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.015120 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.007069 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.011494 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.012269 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.015519 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.006349 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.007748 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.007417 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.009250 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (+) 36540 | 0.005053 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | 0.006049 |
| 3 2 3 2 | 17 1 1 1 | 272 225 | (-) 37081 | 0.004914 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.013640 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | 0.013874 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.005306 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.012205 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.010473 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.008421 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.011500 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.005354 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.006855 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.009617 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.015120 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.005306 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.012205 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | 0.008970 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | 0.006342 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | 0.006199 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.007069 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.011494 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.010473 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | 0.006342 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (-) 33639 | 0.006794 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.012269 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.015519 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.008421 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.011500 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | 0.006199 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.006349 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.007748 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.007417 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.009250 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.005354 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.006855 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (+) 32879 | -0.005053 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | 0.006049 |
| 3 2 3 2 | 1 17 1 1 | 256 241 | (-) 32881 | 0.004914 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.006107 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.013834 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.010459 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.018553 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.009918 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.011851 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.006103 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007827 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.006512 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.007722 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.006164 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.012739 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.006328 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.008457 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | 0.005839 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | -0.005194 |
| 1 2 2 1 | 28 1 1 3 | 152 63 | (-) 52580 | -0.005153 |
| 4 2 3 1 | 9 1 1 3 | 189 63 | (-) 58870 | -0.005091 |
| 4 3 2 1 | 9 1 1 3 | 133 63 | (-) 69188 | 0.005091 |
| 1 3 3 1 | 28 1 1 3 | 168 63 | (-) 74438 | -0.005153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9307
Printed all single excitations greater than 0.198529
Printed all double excitations greater than 0.004843
*******************************************************************************
--------------------------
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 0.2632147859 7.1624386700
2 0.3383838720 9.2078935516
3 0.3436781611 9.3519584871
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.093527099904861
@@ 2 2 -107.018358013838167
@@ 2 3 -107.013063724713518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2002 %
Double Excitation Contribution : 4.7998 %
||T1||/||T2|| : 4.4535
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 | | 0.802066 |
| 1 2 | 2 1 | 126 | | -0.255097 |
| 1 2 | 3 1 | 127 | | 0.407268 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.049237 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.058228 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.045240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.195141
Printed all double excitations greater than 0.043817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4517 %
Double Excitation Contribution : 4.5483 %
||T1||/||T2|| : 4.5811
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 | | -0.751501 |
| 2 1 | 2 4 | 95 | | 0.529043 |
| 2 1 | 3 4 | 96 | | 0.235201 |
| 2 1 | 4 4 | 97 | | 0.202186 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.043230 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.044139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.195399
Printed all double excitations greater than 0.042653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3536 %
Double Excitation Contribution : 4.6464 %
||T1||/||T2|| : 4.5301
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 | | 0.202099 |
| 1 2 | 2 1 | 126 | | 0.787296 |
| 1 2 | 3 1 | 127 | | 0.258459 |
| 1 2 | 4 1 | 128 | | -0.339674 |
| 1 2 | 7 1 | 131 | | 0.281729 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | 0.049950 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | 0.057339 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | 0.044245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.195298
Printed all double excitations greater than 0.043111
*******************************************************************************
--------------------------
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 0.2605707770 7.0904915269
2 0.3360218687 9.1436201712
3 0.3402654024 9.2590925974
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.096171108841915
@@ 2 2 -107.020720017178235
@@ 2 3 -107.016476483470598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4199 %
Double Excitation Contribution (+/-): 0.3995 % / 1.1806 %
||T1||/||T2|| : 7.8922
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 | | 0.801254 |
| 1 2 | 2 1 | 126 | | -0.275401 |
| 1 2 | 3 1 | 127 | | 0.410190 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.028655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.198414
Printed all double excitations greater than 0.025140
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4450 %
Double Excitation Contribution (+/-): 0.4382 % / 1.1167 %
||T1||/||T2|| : 7.9567
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 | | -0.748645 |
| 2 1 | 2 4 | 95 | | 0.545516 |
| 2 1 | 3 4 | 96 | | 0.250638 |
| 2 1 | 4 4 | 97 | | 0.219021 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 36 4 2 | 94 92 | (-) 17930 | -0.005889 |
| 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.006713 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.006429 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | (+) 26723 | 0.005150 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.009112 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.005827 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.007030 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (+) 26734 | -0.005594 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.010208 |
| 2 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.006608 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.007411 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.011755 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.008279 |
| 2 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | 0.017298 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.010722 |
| 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.008182 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | 0.007303 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | -0.008395 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.011144 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.012858 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.015763 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.018321 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.011730 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.013686 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.017909 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.021581 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.008956 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.010410 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.010759 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.012856 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.005407 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.006344 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.007495 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.009782 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | 0.005588 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | -0.005930 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | -0.005088 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | 0.006875 |
| 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.005183 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.007882 |
| 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | -0.006318 |
| 2 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.012072 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.007391 |
| 2 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.006690 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.011095 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.014207 |
| 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | 0.006337 |
| 2 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | 0.007927 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.008944 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.007817 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.012685 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.006086 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.010728 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.012396 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.015688 |
| 2 1 1 1 | 7 27 3 3 | 69 139 | (+) 27117 | 0.005310 |
| 2 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.006409 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.007909 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.009523 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (+) 27123 | -0.005938 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007392 |
| 2 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | -0.005020 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.005224 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.006108 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | 0.008322 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.009689 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.010951 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.012928 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.009244 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.010733 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.012782 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.015502 |
| 2 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.005412 |
| 2 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.006513 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.007880 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.009404 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | -0.005656 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007272 |
| 2 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | -0.005013 |
| 2 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | -0.005651 |
| 2 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | -0.006330 |
| 2 1 1 1 | 6 30 1 3 | 6 142 | (-) 27642 | -0.005346 |
| 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.005880 |
| 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.005805 |
| 1 1 2 1 | 13 36 1 2 | 137 92 | (-) 17973 | -0.005202 |
| 1 1 2 1 | 44 36 1 2 | 168 92 | (-) 18004 | -0.005203 |
| 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.006850 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.014904 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.019856 |
| 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | -0.007792 |
| 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.010607 |
| 1 1 2 1 | 19 25 1 3 | 143 137 | (-) 26799 | -0.005981 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | -0.007563 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | -0.005962 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | 0.012383 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.013731 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.018249 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.009947 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.013622 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.017720 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.021749 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | -0.008900 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | 0.010403 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.010799 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.012921 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | -0.005467 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.006369 |
| 1 1 2 1 | 33 26 1 3 | 157 138 | (-) 27009 | 0.006386 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | -0.005246 |
| 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | -0.007302 |
| 1 1 2 1 | 29 28 1 3 | 153 140 | (-) 27397 | -0.005425 |
| 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.007045 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.007677 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.009864 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | (+) 26839 | 0.005626 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | -0.005926 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | (+) 26840 | -0.005193 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | (-) 26840 | 0.006884 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | -0.005919 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | 0.005561 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.006910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198439
Printed all double excitations greater than 0.004988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4648 %
Double Excitation Contribution (+/-): 0.3859 % / 1.1492 %
||T1||/||T2|| : 8.0087
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 | | 0.250588 |
| 1 2 | 2 1 | 126 | | 0.768869 |
| 1 2 | 3 1 | 127 | | 0.255713 |
| 1 2 | 4 1 | 128 | | -0.362271 |
| 1 2 | 7 1 | 131 | | 0.310540 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | -0.027256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198459
Printed all double excitations greater than 0.024780
*******************************************************************************
--------------------------
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 0.2632147859 7.1624386700
2 0.3383838720 9.2078935516
3 0.3436781611 9.3519584871
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.093527099904890
@@ 3 2 -107.018358013838167
@@ 3 3 -107.013063724713533
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2002 %
Double Excitation Contribution : 4.7998 %
||T1||/||T2|| : 4.4535
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 | | 0.802066 |
| 1 3 | 2 1 | 142 | | -0.255097 |
| 1 3 | 3 1 | 143 | | 0.407268 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.045240 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.049237 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.058228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.195141
Printed all double excitations greater than 0.043817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4517 %
Double Excitation Contribution : 4.5483 %
||T1||/||T2|| : 4.5811
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 | | -0.751501 |
| 3 1 | 2 4 | 95 | | 0.529043 |
| 3 1 | 3 4 | 96 | | 0.235201 |
| 3 1 | 4 4 | 97 | | 0.202186 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.044139 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.043230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.195399
Printed all double excitations greater than 0.042653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3536 %
Double Excitation Contribution : 4.6464 %
||T1||/||T2|| : 4.5301
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 | | 0.202099 |
| 1 3 | 2 1 | 142 | | 0.787296 |
| 1 3 | 3 1 | 143 | | 0.258459 |
| 1 3 | 4 1 | 144 | | -0.339674 |
| 1 3 | 7 1 | 147 | | 0.281729 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | 0.049950 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | 0.057339 |
| 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | 0.044245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.195298
Printed all double excitations greater than 0.043111
*******************************************************************************
--------------------------
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 0.2605707770 7.0904915269
2 0.3360218687 9.1436201712
3 0.3402654024 9.2590925974
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.096171108841929
@@ 3 2 -107.020720017178235
@@ 3 3 -107.016476483470612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4199 %
Double Excitation Contribution (+/-): 0.3995 % / 1.1806 %
||T1||/||T2|| : 7.8922
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 | | 0.801254 |
| 1 3 | 2 1 | 142 | | -0.275401 |
| 1 3 | 3 1 | 143 | | 0.410190 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.028655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.198414
Printed all double excitations greater than 0.025140
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4450 %
Double Excitation Contribution (+/-): 0.4382 % / 1.1167 %
||T1||/||T2|| : 7.9567
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 | | -0.748645 |
| 3 1 | 2 4 | 95 | | 0.545516 |
| 3 1 | 3 4 | 96 | | 0.250638 |
| 3 1 | 4 4 | 97 | | 0.219021 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 36 4 2 | 94 92 | (-) 17930 | -0.005889 |
| 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.006713 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.006429 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | (+) 26723 | 0.005150 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.009112 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.005827 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.007030 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (+) 26734 | -0.005594 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.010208 |
| 3 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.006608 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.007411 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.011755 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.008279 |
| 3 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | 0.017298 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.010722 |
| 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.008182 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | -0.007563 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.005962 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.012383 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.013731 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.018249 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.009947 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.013622 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.017720 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.021749 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.008900 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.010403 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.010799 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.012921 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.005467 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.006369 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.007677 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.009864 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | 0.005626 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | -0.005926 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | -0.005193 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | 0.006884 |
| 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.005183 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.007882 |
| 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | -0.006318 |
| 3 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.012072 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.007391 |
| 3 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.006690 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.011095 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.014207 |
| 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | 0.006337 |
| 3 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | 0.007927 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.006108 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.009689 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.012928 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.010733 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.015502 |
| 3 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.006513 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.009404 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007272 |
| 3 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | -0.005013 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.008944 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.007817 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.012685 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.006086 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.010728 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.012396 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.015688 |
| 3 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.005310 |
| 3 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.006409 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.007909 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.009523 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | -0.005938 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007392 |
| 3 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | -0.005020 |
| 3 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | -0.005651 |
| 3 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | -0.006330 |
| 3 1 1 1 | 6 30 1 3 | 6 142 | (-) 27642 | -0.005346 |
| 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.005805 |
| 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.005880 |
| 4 1 2 1 | 13 36 1 2 | 137 92 | (-) 17973 | -0.005203 |
| 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.006850 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.014904 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.019856 |
| 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | -0.007792 |
| 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.010607 |
| 1 1 3 1 | 28 36 1 2 | 168 92 | (-) 18004 | -0.005202 |
| 1 1 3 1 | 3 25 1 3 | 143 137 | (-) 26799 | -0.005981 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | -0.008395 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | 0.012858 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.018321 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.013686 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.021581 |
| 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | 0.010410 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.012856 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.006344 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.009782 |
| 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | -0.005930 |
| 1 1 3 1 | 44 25 1 3 | 184 137 | (-) 26840 | 0.006875 |
| 1 1 3 1 | 17 26 1 3 | 157 138 | (-) 27009 | 0.006386 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | -0.005246 |
| 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | -0.007302 |
| 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | -0.005919 |
| 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.006910 |
| 1 1 3 1 | 44 28 1 3 | 184 140 | (-) 27428 | -0.005425 |
| 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.007045 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | -0.007303 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | 0.011144 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.015763 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.011730 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.017909 |
| 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | 0.008956 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.010759 |
| 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | 0.005407 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.007495 |
| 4 2 1 1 | 6 8 4 4 | 54 101 | (+) 68710 | -0.005588 |
| 4 2 1 1 | 7 8 4 4 | 55 101 | (+) 68711 | 0.005088 |
| 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | -0.005561 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.005224 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | -0.008322 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.010951 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.009244 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.012782 |
| 2 2 3 1 | 21 9 1 4 | 116 102 | (+) 68898 | -0.005412 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.007880 |
| 2 2 3 1 | 27 9 1 4 | 122 102 | (+) 68904 | 0.005656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198439
Printed all double excitations greater than 0.004988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4648 %
Double Excitation Contribution (+/-): 0.3859 % / 1.1492 %
||T1||/||T2|| : 8.0087
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 | | 0.250588 |
| 1 3 | 2 1 | 142 | | 0.768869 |
| 1 3 | 3 1 | 143 | | 0.255713 |
| 1 3 | 4 1 | 144 | | -0.362271 |
| 1 3 | 7 1 | 147 | | 0.310540 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | -0.027256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198459
Printed all double excitations greater than 0.024780
*******************************************************************************
--------------------------
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 0.3255484411 8.8586237104
2 0.3268343147 8.8936141095
3 0.3988050532 10.8520375277
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.031193444720685
@@ 4 2 -107.029907571173851
@@ 4 3 -106.957936832637330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1701 %
Double Excitation Contribution : 4.8299 %
||T1||/||T2|| : 4.4389
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 | | 0.536181 |
| 2 3 | 2 1 | 97 | | -0.370582 |
| 3 2 | 1 1 | 65 | | 0.536182 |
| 3 2 | 2 1 | 66 | | -0.370582 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 12 1 1 3 | 152 63 | 12304 | 0.010416 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | 0.010351 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | 0.010351 |
| 3 1 1 2 | 1 44 3 1 | 63 168 | 32795 | -0.010416 |
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.009305 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.009128 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.011698 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.010736 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.012716 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.016122 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.023901 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.033314 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.025373 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.038726 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.020157 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.024222 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.012370 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.015708 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013152 |
| 4 1 1 1 | 8 36 2 3 | 24 148 | 56962 | 0.009562 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.013954 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.020127 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.027384 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.020639 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.030831 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.015578 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.018631 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.009352 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012352 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.009961 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.013996 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.012298 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.017758 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.022938 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.018818 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.026588 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.012430 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.016819 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.011091 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.013416 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.009997 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.019587 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.011296 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.009236 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.016335 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.020816 |
| 4 1 1 1 | 9 50 2 4 | 25 218 | 65783 | -0.011235 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.013954 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.020127 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.027384 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.020639 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.030831 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.015578 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.018631 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.012812 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.011712 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.013996 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.016819 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.011091 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.010059 |
| 4 1 1 1 | 11 55 2 4 | 27 223 | 66415 | -0.008972 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.011171 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.011985 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.013416 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.009997 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | 0.019587 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.011296 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.009236 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.016335 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.020816 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.011175 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.015636 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.018991 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.016096 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.021386 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.009075 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.013159 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | 0.008916 |
| 3 1 2 1 | 12 40 1 3 | 76 152 | 57518 | -0.008972 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.011171 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.011985 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.009305 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.009128 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.011698 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.010736 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.012716 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.009352 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.012352 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.009961 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.016122 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.023901 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.033314 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.025373 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.038726 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.020157 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.024222 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.011175 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.015636 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.018991 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.016096 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.021386 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.009075 |
| 2 1 3 1 | 10 35 1 3 | 105 147 | 56917 | -0.011235 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.012812 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.011712 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.009804 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.010059 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.009381 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.012370 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.015708 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013152 |
| 2 1 3 1 | 6 50 1 4 | 101 218 | 65859 | 0.009562 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.013159 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | 0.008916 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.012298 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.017758 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.022938 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.018818 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.026588 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.012430 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.009804 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | -0.009381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9405
Printed all single excitations greater than 0.195110
Printed all double excitations greater than 0.008791
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4031 %
Double Excitation Contribution : 4.5969 %
||T1||/||T2|| : 4.5557
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 | | 0.538561 |
| 2 3 | 2 1 | 97 | | -0.369347 |
| 3 2 | 1 1 | 65 | | -0.538561 |
| 3 2 | 2 1 | 66 | | 0.369347 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 12 1 1 3 | 152 63 | 12304 | -0.010480 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | -0.010480 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | 0.010480 |
| 3 1 1 2 | 1 44 3 1 | 63 168 | 32795 | -0.010480 |
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.009323 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.009135 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.011739 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.010768 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.012764 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.013808 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.022352 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.032642 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.024831 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.038571 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.020200 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.024180 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.012357 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015688 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.013166 |
| 4 1 1 1 | 8 36 2 3 | 24 148 | 56962 | -0.009553 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.013808 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.019961 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.027301 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.020577 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.030909 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.015689 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.018714 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.009406 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.012436 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | 0.010029 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.013960 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.015117 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.021550 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.017802 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.026003 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.012309 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.016549 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.010922 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.013494 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.010042 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.019683 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.011357 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.009276 |
| 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | -0.008719 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.016410 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.020912 |
| 4 1 1 1 | 9 50 2 4 | 25 218 | 65783 | -0.011290 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.013808 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.019961 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.027301 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.020577 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.030909 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.015689 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.018714 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.012783 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.011688 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.013960 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.016549 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.010922 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.009810 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.009210 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.011184 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.013494 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.010042 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.019683 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.011357 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.009276 |
| 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | 0.008719 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.016410 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.020912 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.010831 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.015117 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.018628 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.015711 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.021225 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.009122 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013096 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | -0.008947 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | 0.009210 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.011184 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.009323 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.009135 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.011739 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.010768 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.012764 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.009406 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.012436 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.010029 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.013808 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.022352 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.032642 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.024831 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.038571 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.020200 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.024180 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.010831 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.015117 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.018628 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.015711 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.021225 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.009122 |
| 2 1 3 1 | 10 35 1 3 | 105 147 | 56917 | 0.011290 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.012783 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.011688 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | 0.009210 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.009810 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.008853 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.012357 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.015688 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013166 |
| 2 1 3 1 | 6 50 1 4 | 101 218 | 65859 | 0.009553 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.013096 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | 0.008947 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.015117 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.021550 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.017802 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.026003 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.012309 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.009210 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | -0.008853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9414
Printed all single excitations greater than 0.195349
Printed all double excitations greater than 0.008576
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3167 %
Double Excitation Contribution : 4.6833 %
||T1||/||T2|| : 4.5114
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 | | 0.412499 |
| 2 3 | 2 1 | 97 | | 0.512040 |
| 2 3 | 4 1 | 99 | | 0.200153 |
| 3 2 | 1 1 | 65 | | 0.412457 |
| 3 2 | 2 1 | 66 | | 0.511987 |
| 3 2 | 4 1 | 68 | | 0.200132 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 12 2 1 3 | 152 64 | 12500 | 0.009949 |
| 1 2 3 1 | 49 2 1 3 | 189 64 | 12537 | 0.009896 |
| 3 1 1 2 | 2 9 3 1 | 64 133 | 25936 | 0.009897 |
| 3 1 1 2 | 2 44 3 1 | 64 168 | 32796 | -0.009950 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.009307 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.010025 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.012322 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.016057 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.025709 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.017806 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.029891 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.016966 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.018603 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.009486 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.011924 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.010844 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.010541 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.012375 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.020955 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.013478 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.023473 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.013617 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.014086 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.009177 |
| 4 1 1 1 | 13 37 4 3 | 61 149 | 57125 | 0.008821 |
| 4 1 1 1 | 14 37 4 3 | 62 149 | 57126 | 0.008721 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.019884 |
| 4 1 1 1 | 13 38 1 3 | 13 150 | 57203 | -0.011005 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.012648 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.023972 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.031096 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.025091 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.036819 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.018677 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.023263 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.011901 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.015108 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.012379 |
| 4 1 1 1 | 10 38 4 3 | 58 150 | 57248 | 0.009216 |
| 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.010484 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | 0.009196 |
| 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | 0.010261 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | 0.011384 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.011562 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.015799 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.009346 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.012275 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.016485 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.010542 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.012376 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.020958 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.013480 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.023476 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.013618 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.014087 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.012351 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.009821 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.018499 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.010556 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.009355 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.015941 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.019886 |
| 4 1 1 1 | 11 52 4 4 | 59 220 | 66069 | -0.011006 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.023265 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.011902 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.015109 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.012381 |
| 4 1 1 1 | 9 53 1 4 | 9 221 | 66145 | 0.009217 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.011561 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | 0.015797 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.009345 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.012274 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.016483 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.011046 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | 0.010359 |
| 3 1 2 1 | 14 37 1 3 | 78 149 | 57142 | 0.012126 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.009887 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.020696 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.025226 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.020867 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.029252 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.014162 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.018011 |
| 3 1 2 1 | 20 38 1 3 | 84 150 | 57274 | 0.009057 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | -0.011933 |
| 3 1 2 1 | 24 38 1 3 | 88 150 | 57278 | -0.009338 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.009308 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.010026 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.009178 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.012323 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.016059 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.025711 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.017808 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.029894 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.016967 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.018605 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.009888 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.020699 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.025228 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.020869 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.029255 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.014163 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.012350 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.009820 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.018497 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.010555 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.009354 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.015939 |
| 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.011083 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | 0.011447 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | 0.011266 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.014024 |
| 2 1 3 1 | 23 42 1 3 | 118 154 | 57812 | 0.009196 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.009487 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.011926 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.010845 |
| 2 1 3 1 | 12 51 1 4 | 107 219 | 65991 | 0.008822 |
| 2 1 3 1 | 13 51 1 4 | 108 219 | 65992 | 0.008722 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.011047 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | 0.010360 |
| 2 1 3 1 | 29 51 1 4 | 124 219 | 66008 | 0.012127 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.018013 |
| 2 1 3 1 | 4 52 1 4 | 99 220 | 66109 | 0.009058 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | -0.011934 |
| 2 1 3 1 | 8 52 1 4 | 103 220 | 66113 | -0.009339 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.012649 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.023974 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.031100 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.025093 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.036823 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.018679 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.010485 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | 0.009197 |
| 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | 0.010262 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | 0.011385 |
| 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.011084 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | 0.011448 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | 0.011267 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.014025 |
| 3 2 2 2 | 5 1 1 1 | 69 225 | 66709 | 0.009197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.195261
Printed all double excitations greater than 0.008656
*******************************************************************************
--------------------------
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 0.3220781057 8.7641910788
2 0.3263798384 8.8812471824
3 0.3977382301 10.8230077956
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.034663780182612
@@ 4 2 -107.030362047395073
@@ 4 3 -106.959003655694900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5339 %
Double Excitation Contribution (+/-): 0.3373 % / 1.1288 %
||T1||/||T2|| : 8.1981
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 | | 0.530560 |
| 2 3 | 2 1 | 97 | | -0.383194 |
| 3 2 | 1 1 | 65 | | 0.530558 |
| 3 2 | 2 1 | 66 | | -0.383193 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 12 1 1 3 | 152 63 | (-) 12304 | -0.005090 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | -0.005152 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | 0.005152 |
| 3 1 1 2 | 1 44 3 1 | 63 168 | (-) 32795 | -0.005090 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.005789 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.005312 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | -0.006296 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.006725 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.010902 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.015993 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.012183 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.019006 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.009970 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.011943 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.006113 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007775 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006505 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.005373 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.008844 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.009617 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.012963 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.007069 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.009769 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.012270 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.015064 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.006349 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.007695 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.007417 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.009157 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | -0.005052 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.006099 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | 0.004919 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.006079 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.007296 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.007642 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.011071 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.009074 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.013498 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.006456 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.008619 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.005742 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.005666 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.006654 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.004977 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.008215 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.009724 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.005602 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.006848 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.008114 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.008707 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.010328 |
| 4 1 1 1 | 9 50 2 4 | 25 218 | (-) 65783 | 0.005577 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.005373 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.008844 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.012964 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.009769 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.015064 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.007695 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.009157 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.005466 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.006697 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.005145 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.006109 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.006079 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.007296 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.008619 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.005742 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | (-) 66389 | 0.005094 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.005006 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.006299 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.005666 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.006654 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.004977 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.008215 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.009724 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.005602 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.006848 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.008114 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.008707 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.010328 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.006231 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.005307 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.008858 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.007565 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.008421 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.010745 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.005353 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.006695 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.005006 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.006299 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.005789 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.005312 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | -0.006296 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.006099 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | 0.004919 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.006725 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.010902 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.015993 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.012183 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.019006 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.009970 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.011943 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.006231 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.008858 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.007565 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.010745 |
| 2 1 3 1 | 10 35 1 3 | 105 147 | (-) 56917 | 0.005577 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.005466 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.006697 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.005145 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.006109 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | (-) 57554 | 0.005094 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | 0.004870 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.006113 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007775 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006505 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.006695 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.007642 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.011071 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.009074 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.013498 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.006457 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.009617 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.005307 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.007069 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.012270 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.008421 |
| 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | 0.005052 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | 0.004870 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.006349 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.007417 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.005353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9306
Printed all single excitations greater than 0.198529
Printed all double excitations greater than 0.004843
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4570 %
Double Excitation Contribution (+/-): 0.3505 % / 1.1925 %
||T1||/||T2|| : 7.9880
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 | | 0.545712 |
| 2 3 | 2 1 | 97 | | -0.375770 |
| 3 2 | 1 1 | 65 | | -0.545715 |
| 3 2 | 2 1 | 66 | | 0.375771 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 12 1 1 3 | 152 63 | (-) 12304 | 0.005262 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | 0.005262 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | 0.005262 |
| 3 1 1 2 | 1 44 3 1 | 63 168 | (-) 32795 | -0.005262 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.005951 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.005463 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | 0.006467 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.008120 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.012057 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.016876 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.012854 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.019695 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.010281 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.012339 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.006309 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008020 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | -0.006709 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.005620 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.009224 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.010208 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.013435 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.007500 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.010105 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.012936 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.015491 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.006599 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.007890 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007765 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.009387 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | 0.005316 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.006230 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | -0.005040 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.005926 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.007111 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.006099 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.008802 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.011513 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.009392 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.013457 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.006346 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008534 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.005668 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.005808 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.006836 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.005100 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.008434 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.009981 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.005755 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.007017 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.008320 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.008934 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.010598 |
| 4 1 1 1 | 9 50 2 4 | 25 218 | (-) 65783 | 0.005720 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.005620 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.009224 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.013435 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.010105 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.015491 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.007890 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.009387 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.005326 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.006526 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.005013 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.005961 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.005926 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.007111 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.008533 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.005668 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.005489 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.006076 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.005808 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.006836 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.005100 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.008434 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.009981 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.005755 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.007017 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.008320 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.008935 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.010598 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.006341 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.005456 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.008813 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.007599 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.008635 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.010543 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.005444 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.006543 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | -0.005489 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.006076 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.005951 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.005463 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | -0.006467 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.006230 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | 0.005040 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.008120 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.012057 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.016876 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.012854 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.019694 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.010281 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.012339 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.006341 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.008813 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.007599 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.010543 |
| 2 1 3 1 | 10 35 1 3 | 105 147 | (-) 56917 | -0.005720 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.005326 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.006526 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.005013 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.005961 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.006309 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008020 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006709 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.006543 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.006099 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.008802 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.011512 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.009392 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.013457 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.006346 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.010208 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.005456 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.007500 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.012936 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.008635 |
| 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | 0.005316 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.006599 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.007765 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.005444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.198451
Printed all double excitations greater than 0.004969
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4317 %
Double Excitation Contribution (+/-): 0.3927 % / 1.1756 %
||T1||/||T2|| : 7.9223
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 | | 0.437256 |
| 2 3 | 2 1 | 97 | | 0.502893 |
| 2 3 | 4 1 | 99 | | 0.205262 |
| 3 2 | 1 1 | 65 | | 0.437317 |
| 3 2 | 2 1 | 66 | | 0.502977 |
| 3 2 | 4 1 | 68 | | 0.205291 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | -0.005309 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.005561 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.009759 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.013652 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.010019 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.015943 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.008931 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.009907 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.005043 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.006330 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.005735 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.011421 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.008094 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.009887 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.011137 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.008310 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.007847 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.010824 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.012569 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.006090 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.007146 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.006198 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.007531 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008190 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009796 |
| 4 1 1 1 | 13 38 1 3 | 13 150 | (-) 57203 | 0.005420 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.007715 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.009846 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.015208 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.011443 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.017912 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.009221 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.011337 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.005822 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.007411 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | (-) 57247 | 0.006071 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | (-) 57840 | -0.005593 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.005248 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.006084 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.007203 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.008339 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.005486 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.006503 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.007399 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.008713 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.008093 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.011135 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.007846 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.012567 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.007145 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.007530 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.005203 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.006091 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.007600 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.009121 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.005200 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006581 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007853 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008189 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.009794 |
| 4 1 1 1 | 11 52 4 4 | 59 220 | (-) 66069 | 0.005420 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.011335 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.005821 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.007410 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | (-) 66144 | 0.006070 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.005249 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.006084 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.007204 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.008341 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.005487 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.006504 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.007400 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.008714 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | 0.005435 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | (-) 57132 | -0.005083 |
| 3 1 2 1 | 14 37 1 3 | 78 149 | (-) 57142 | -0.005961 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.006770 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.007799 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.010145 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.012329 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.009216 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.011475 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.014169 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.005735 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.007016 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.007010 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.008747 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | (-) 57276 | 0.005838 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | -0.005308 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.005560 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.009757 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.013650 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.010017 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.015941 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.008930 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.009906 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.011420 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.006769 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.007798 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.012327 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.009214 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.014166 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.007015 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.005203 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.006092 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.007601 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.009123 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.005201 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006582 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007855 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | -0.005779 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | -0.006977 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.005042 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.006329 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.005734 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | 0.005434 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | (-) 65998 | -0.005082 |
| 2 1 3 1 | 29 51 1 4 | 124 219 | (-) 66008 | -0.005960 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.008746 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | (-) 66111 | 0.005837 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.007715 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.009844 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.015206 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.011442 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.017909 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.009220 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.009886 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.010143 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.008309 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | (-) 66675 | -0.005593 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | -0.005778 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.010822 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011473 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | -0.006976 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.006089 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.005734 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.006197 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.007008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198425
Printed all double excitations greater than 0.005009
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 286
Number of t2 amplitudes : 87654
Total number of amplitudes in ccsd : 87940
Iter. 1: Coupled cluster RSTAR energy : -107.3567418858447695
Iter. 1: Coupled cluster CC3 energy : -107.3678159856508785
Iter. 2: Coupled cluster CC3 energy : -107.3672165635219642
Iter. 3: Coupled cluster CC3 energy : -107.3673247940735109
Iter. 4: Coupled cluster CC3 energy : -107.3674028076612785
Iter. 5: Coupled cluster CC3 energy : -107.3674090185002257
Iter. 6: Coupled cluster CC3 energy : -107.3674015779107407
Iter. 7: Coupled cluster CC3 energy : -107.3674021706908661
Iter. 8: Coupled cluster CC3 energy : -107.3674028192049263
Iter. 9: Coupled cluster CC3 energy : -107.3674025995453718
Iter. 10: Coupled cluster CC3 energy : -107.3674026643288499
Iter. 11: Coupled cluster CC3 energy : -107.3674026763298031
Iter. 12: Coupled cluster CC3 energy : -107.3674026530825785
Iter. 13: Coupled cluster CC3 energy : -107.3674026540623885
CC3 energy converged to within 0.10D-07 is -107.367402654062
Final 2-norm of the CC vector function: 1.16175239D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9848941273
Total RSTAR energy: -107.3567418858
Total CC3 energy: -107.3674026541
+--------------------------------------------+
! 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= 0.341585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2692911718 7.3277855407
2 0.3243161820 8.8250922346
3 0.3375164988 9.1842911272
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.098111482244406
@@ 1 2 -107.043086472037388
@@ 1 3 -107.029886155221050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0092 %
Double Excitation Contribution : 8.9908 %
||T1||/||T2|| : 3.1816
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 | | 0.780448 |
| 1 1 | 2 4 | 170 | | -0.242223 |
| 1 1 | 3 4 | 171 | | 0.409374 |
| 1 1 | 6 4 | 174 | | 0.192132 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.069159 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.066572 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.069159 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.066572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.190797
Printed all double excitations greater than 0.059969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0457 %
Double Excitation Contribution : 7.9543 %
||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 | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | 0.526482 |
| 2 2 | 2 1 | 226 | | -0.365770 |
| 3 3 | 1 1 | 256 | | -0.526482 |
| 3 3 | 2 1 | 257 | | 0.365770 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | 0.011593 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | -0.013355 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | 0.012052 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | 0.012949 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | -0.014858 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | -0.022536 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | 25600 | 0.013328 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | 0.015595 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | 25601 | -0.011397 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | 0.028975 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | -0.018532 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | 0.015591 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | 25382 | 0.012303 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.020763 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | 0.014752 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.024479 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | -0.016404 |
| 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | -0.011593 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | 0.013355 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | -0.012052 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | -0.012949 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | 0.014858 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | 0.022536 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | 33071 | -0.013328 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | -0.015595 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | 33072 | 0.011397 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | -0.028975 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | 0.018532 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | -0.015591 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | 32822 | -0.012303 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.020763 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | -0.014752 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.024479 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | 0.016404 |
| 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.024937 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.053754 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.055913 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.042578 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.050990 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | 0.023218 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | 0.028107 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | 0.013515 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.016456 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.012729 |
| 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.025412 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.042229 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | -0.035251 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.035469 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | -0.013785 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | -0.019764 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | 0.011716 |
| 2 2 2 2 | 3 3 1 1 | 227 227 | 25878 | -0.013390 |
| 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | -0.019874 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | -0.016276 |
| 2 2 2 2 | 7 4 1 1 | 231 228 | 26793 | -0.012922 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | 0.018491 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | 0.038225 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.027547 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.040926 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | 0.018799 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | 0.021921 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.013098 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | -0.018491 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.020301 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | -0.015282 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.026799 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | -0.015122 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | -0.038225 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | 0.020301 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | -0.027547 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | 0.015282 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.040926 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | 0.026799 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | -0.018799 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | -0.021921 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | 0.015122 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | 0.013098 |
| 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | 0.024937 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | -0.053754 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.055913 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | -0.042578 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.050990 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | -0.023218 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | -0.028107 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | -0.013515 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | 0.016456 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | 0.012729 |
| 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | 0.025412 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | 0.042229 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | 0.035251 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | 0.035469 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | 0.013785 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.019764 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | -0.011716 |
| 3 3 3 3 | 3 3 1 1 | 258 258 | 33411 | 0.013390 |
| 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | 0.019874 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | 0.016276 |
| 3 3 3 3 | 7 4 1 1 | 262 259 | 34450 | 0.012922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.191881
Printed all double excitations greater than 0.011281
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7731 %
Double Excitation Contribution : 9.2269 %
||T1||/||T2|| : 3.1365
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 | | 0.576377 |
| 2 2 | 2 1 | 226 | | -0.315325 |
| 3 3 | 1 1 | 256 | | 0.576377 |
| 3 3 | 2 1 | 257 | | -0.315325 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | 0.012560 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | -0.014426 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | 0.013061 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | 0.013952 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | -0.015461 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | -0.023358 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | 0.016932 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | 0.031307 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | -0.015055 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | 0.016893 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | 25382 | 0.013137 |
| 2 1 2 1 | 1 15 1 4 | 225 183 | 25383 | -0.012384 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.022363 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | 0.012159 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.026501 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | -0.013568 |
| 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | 0.012560 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | -0.014426 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | 0.013061 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | 0.013952 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | -0.015461 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | -0.023358 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | 0.016932 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | 0.031307 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | -0.015055 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | 0.016893 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | 32822 | 0.013137 |
| 3 1 3 1 | 1 15 1 4 | 256 183 | 32823 | -0.012384 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | -0.022363 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | 0.012159 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | 0.026501 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.013568 |
| 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.027865 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.056311 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.058956 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.044517 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.054618 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | 0.025456 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | 0.030256 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | 0.014570 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.017674 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.013931 |
| 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.022787 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.034779 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | -0.029078 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.028926 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | -0.016279 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | 32865 | -0.051862 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | 0.051537 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | 0.052472 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.039010 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.045579 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | 0.020360 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | 0.023730 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.013748 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.051537 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | 33122 | -0.041416 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.030294 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | -0.025564 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.023578 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | -0.012539 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.052472 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | -0.030294 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | 33380 | -0.013199 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | 0.039010 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | -0.025564 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | 0.045579 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | -0.023578 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.020360 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | 0.023730 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | -0.012539 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | -0.013748 |
| 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.027865 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.056311 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.058956 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.044517 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | 0.054618 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.025456 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | 0.030256 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.014570 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | -0.017674 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | -0.013931 |
| 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.022787 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | -0.034779 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | -0.029078 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | -0.028926 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | -0.016279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.190550
Printed all double excitations greater than 0.012150
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= 0.337516
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269301 7.328053
2 0.324321 8.825211
3 0.337525 9.184512
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.029878056652279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0249 %
Double Excitation Contribution : 8.9751 %
||T1||/||T2|| : 3.1847
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 | | 0.780523 |
| 1 1 | 2 4 | 170 | | -0.242242 |
| 1 1 | 3 4 | 171 | | 0.409401 |
| 1 1 | 6 4 | 174 | | 0.192145 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.069057 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.066523 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.069057 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.066523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.190814
Printed all double excitations greater than 0.059917
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0552 %
Double Excitation Contribution : 7.9448 %
||T1||/||T2|| : 3.4039
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 | | 0.526533 |
| 2 2 | 2 1 | 226 | | -0.365767 |
| 3 3 | 1 1 | 256 | | -0.526533 |
| 3 3 | 2 1 | 257 | | 0.365767 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | 0.011588 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | -0.013351 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | 0.012048 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | 0.012946 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | -0.014842 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | -0.022511 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | 25600 | 0.013314 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | 0.015580 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | 25601 | -0.011388 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | 0.028954 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | -0.018519 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | 0.015581 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | 25382 | 0.012296 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.020753 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | 0.014745 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.024472 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | -0.016399 |
| 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | -0.011588 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | 0.013351 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | -0.012048 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | -0.012946 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | 0.014842 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | 0.022511 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | 33071 | -0.013314 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | -0.015580 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | 33072 | 0.011388 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | -0.028954 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | 0.018519 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | -0.015581 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | 32822 | -0.012296 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.020753 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | -0.014745 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.024472 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | 0.016399 |
| 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.024906 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.053696 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.055866 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.042546 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.050968 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | 0.023212 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | 0.028101 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | 0.013513 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.016455 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.012730 |
| 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.025387 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.042201 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | -0.035227 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.035455 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | -0.013781 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | -0.019759 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | 0.011715 |
| 2 2 2 2 | 3 3 1 1 | 227 227 | 25878 | -0.013385 |
| 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | -0.019868 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | -0.016274 |
| 2 2 2 2 | 7 4 1 1 | 231 228 | 26793 | -0.012920 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | 0.018468 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | 0.038184 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.027521 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.040902 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | 0.018792 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | 0.021914 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.013096 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | -0.018468 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.020279 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | -0.015267 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.026784 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | -0.015117 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | -0.038184 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | 0.020279 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | -0.027521 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | 0.015267 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.040902 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | 0.026784 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | -0.018792 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | -0.021914 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | 0.015117 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | 0.013096 |
| 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | 0.024906 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | -0.053696 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.055866 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | -0.042546 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.050968 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | -0.023212 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | -0.028101 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | -0.013513 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | 0.016455 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | 0.012730 |
| 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | 0.025387 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | 0.042201 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | 0.035227 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | 0.035455 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | 0.013781 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.019759 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | -0.011715 |
| 3 3 3 3 | 3 3 1 1 | 258 258 | 33411 | 0.013385 |
| 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | 0.019868 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | 0.016274 |
| 3 3 3 3 | 7 4 1 1 | 262 259 | 34450 | 0.012920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.191891
Printed all double excitations greater than 0.011275
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7887 %
Double Excitation Contribution : 9.2113 %
||T1||/||T2|| : 3.1395
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 | | 0.576432 |
| 2 2 | 2 1 | 226 | | -0.315346 |
| 3 3 | 1 1 | 256 | | 0.576432 |
| 3 3 | 2 1 | 257 | | -0.315346 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | 0.012555 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | -0.014424 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | 0.013059 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | 0.013954 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | -0.015436 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | -0.023325 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | 0.016914 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | 0.031278 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | -0.015040 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | 0.016880 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | 25382 | 0.013130 |
| 2 1 2 1 | 1 15 1 4 | 225 183 | 25383 | -0.012378 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.022353 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | 0.012154 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.026496 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | -0.013565 |
| 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | 0.012555 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | -0.014424 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | 0.013059 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | 0.013954 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | -0.015436 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | -0.023325 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | 0.016914 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | 0.031278 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | -0.015040 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | 0.016880 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | 32822 | 0.013130 |
| 3 1 3 1 | 1 15 1 4 | 256 183 | 32823 | -0.012378 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | -0.022353 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | 0.012154 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | 0.026496 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.013565 |
| 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.027825 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.056238 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.058894 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.044473 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.054590 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | 0.025451 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | 0.030251 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | 0.014569 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.017675 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.013935 |
| 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.022760 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.034743 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | -0.029051 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.028911 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | -0.016276 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | 32865 | -0.051769 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | 0.051453 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | 0.052403 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.038962 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.045548 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | 0.020355 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | 0.023724 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.013749 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.051453 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | 33122 | -0.041354 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.030253 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | -0.025533 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.023562 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | -0.012536 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.052403 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | -0.030253 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | 33380 | -0.013184 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | 0.038962 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | -0.025533 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | 0.045548 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | -0.023562 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.020355 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | 0.023724 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | -0.012536 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | -0.013749 |
| 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.027825 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.056238 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.058894 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.044473 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | 0.054590 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.025451 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | 0.030251 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.014569 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | -0.017675 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | -0.013935 |
| 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.022760 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | -0.034743 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | -0.029051 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | -0.028911 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | -0.016276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.190566
Printed all double excitations greater than 0.012140
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= 0.324321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269334 7.328960
2 0.324323 8.825284
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.043079415661964
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0751 %
Double Excitation Contribution : 8.9249 %
||T1||/||T2|| : 3.1945
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 | | 0.780754 |
| 1 1 | 2 4 | 170 | | -0.242309 |
| 1 1 | 3 4 | 171 | | 0.409497 |
| 1 1 | 6 4 | 174 | | 0.192180 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.068729 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.066365 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.068729 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.066365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.190867
Printed all double excitations greater than 0.059749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0860 %
Double Excitation Contribution : 7.9140 %
||T1||/||T2|| : 3.4111
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 | | 0.526658 |
| 2 2 | 2 1 | 226 | | -0.365791 |
| 3 3 | 1 1 | 256 | | -0.526658 |
| 3 3 | 2 1 | 257 | | 0.365791 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | 0.011574 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | -0.013346 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | 0.012046 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | 0.012954 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | -0.014774 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | -0.022420 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | 25600 | 0.013261 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | 0.015531 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | 25601 | -0.011355 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | 0.028877 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | -0.018471 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | 0.015551 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | 25382 | 0.012277 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.020729 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | 0.014727 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.024459 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | -0.016387 |
| 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | -0.011574 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | 0.013346 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | -0.012046 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | -0.012954 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | 0.014774 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | 0.022420 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | 33071 | -0.013261 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | -0.015531 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | 33072 | 0.011355 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | -0.028877 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | 0.018471 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | -0.015551 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | 32822 | -0.012277 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.020729 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | -0.014727 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.024459 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | 0.016387 |
| 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.024802 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.053499 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.055704 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.042430 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.050895 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | 0.023202 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | 0.028088 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | 0.013513 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.016460 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.012741 |
| 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.025308 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.042090 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | -0.035148 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.035406 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | -0.013776 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | -0.019747 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | 0.011715 |
| 2 2 2 2 | 3 3 1 1 | 227 227 | 25878 | -0.013365 |
| 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | -0.019831 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | -0.016265 |
| 2 2 2 2 | 7 4 1 1 | 231 228 | 26793 | -0.012910 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | 0.018380 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | 0.038031 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.027422 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.040819 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | 0.018778 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | 0.021898 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.013100 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | -0.018380 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.020200 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | -0.015219 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.026728 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | -0.015103 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | -0.038031 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | 0.020200 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | -0.027422 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | 0.015219 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.040819 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | 0.026728 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | -0.018778 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | -0.021898 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | 0.015103 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | 0.013100 |
| 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | 0.024802 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | -0.053499 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.055704 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | -0.042430 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.050895 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | -0.023202 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | -0.028088 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | -0.013513 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | 0.016460 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | 0.012741 |
| 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | 0.025308 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | 0.042090 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | 0.035148 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | 0.035406 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | 0.013776 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.019747 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | -0.011715 |
| 3 3 3 3 | 3 3 1 1 | 258 258 | 33411 | 0.013365 |
| 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | 0.019831 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | 0.016265 |
| 3 3 3 3 | 7 4 1 1 | 262 259 | 34450 | 0.012910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.191923
Printed all double excitations greater than 0.011253
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.269334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269484 7.333045
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.269484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269482 7.332965
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.097921131713008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2706 %
Double Excitation Contribution : 8.7294 %
||T1||/||T2|| : 3.2335
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 | | 0.781499 |
| 1 1 | 2 4 | 170 | | -0.242840 |
| 1 1 | 3 4 | 171 | | 0.409800 |
| 1 1 | 6 4 | 174 | | 0.192317 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.067429 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.065715 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.067429 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.065715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.191071
Printed all double excitations greater than 0.059091
--------------------------
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= 0.322079
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2678719157 7.2891656178
2 0.3165941738 8.6149657022
3 0.3216905449 8.7536450137
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.099530738339169
@@ 1 2 -107.050808480252613
@@ 1 3 -107.045712109171092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4345 %
Double Excitation Contribution (+/-): 1.2637 % / 2.3018 %
||T1||/||T2|| : 5.2007
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 | | 0.794980 |
| 1 1 | 2 4 | 170 | | -0.253593 |
| 1 1 | 3 4 | 171 | | 0.420717 |
| 1 1 | 6 4 | 174 | | 0.202445 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007725 |
| 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.009145 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.008723 |
| 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.011285 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.008976 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.011382 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | -0.008704 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.012474 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.020302 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.014403 |
| 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | -0.007776 |
| 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | 0.026181 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.015465 |
| 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | 0.012971 |
| 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | -0.007928 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.020652 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.024910 |
| 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.010512 |
| 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | -0.011589 |
| 1 1 1 1 | 11 2 4 4 | 179 170 | (-) 16101 | -0.008387 |
| 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | -0.007858 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.010443 |
| 1 1 1 1 | 8 3 4 4 | 176 171 | (-) 15571 | 0.007789 |
| 1 1 1 1 | 11 3 4 4 | 179 171 | (-) 16102 | 0.013157 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.007932 |
| 1 1 1 1 | 14 3 4 4 | 182 171 | (-) 16642 | 0.007584 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.011165 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.013060 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.017494 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.018937 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.025640 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.027968 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.031799 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.035009 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.024719 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.027190 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.029176 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.033798 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.010825 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.012598 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.014993 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.017370 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.007960 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.009158 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.011934 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | -0.008473 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | -0.009190 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | -0.010796 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | -0.008052 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | -0.008752 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.010562 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | -0.008894 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.009760 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.013337 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.014756 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.015999 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.017831 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.013431 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.014872 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.015072 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.017594 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.008047 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.009317 |
| 2 1 2 1 | 3 6 1 4 | 227 174 | (-) 25825 | 0.007815 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | 0.008140 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.017494 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.018937 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.025640 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.027968 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.031799 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.035009 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.024719 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.027190 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.029176 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.033798 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.010825 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.012598 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.014993 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.017370 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.007960 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.009158 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.011934 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | -0.008473 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | -0.009190 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | -0.010796 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | -0.008052 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | -0.008752 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.010562 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | -0.008894 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.009760 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.013337 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.014756 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.015999 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.017831 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.013431 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.014872 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.015072 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.017594 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.008047 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.009317 |
| 3 1 3 1 | 3 6 1 4 | 258 174 | (-) 33327 | 0.007815 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | 0.008140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.196402
Printed all double excitations greater than 0.007553
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5147 %
Double Excitation Contribution (+/-): 1.0580 % / 1.4273 %
||T1||/||T2|| : 6.2639
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 | | 0.509472 |
| 2 2 | 2 1 | 226 | | -0.385909 |
| 2 2 | 3 1 | 227 | | -0.202612 |
| 3 3 | 1 1 | 256 | | 0.509472 |
| 3 3 | 2 1 | 257 | | -0.385909 |
| 3 3 | 3 1 | 258 | | -0.202612 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.006315 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.006780 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.006992 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.009962 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.010348 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | 0.006671 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | -0.006354 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.007122 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.007400 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.012646 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.013735 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | -0.008699 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | 0.009490 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | 0.006576 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | -0.007364 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.008884 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.009918 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.006957 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.007608 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.010358 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.011726 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.007592 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.008521 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.006315 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | -0.006780 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | 0.006992 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.009962 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.010348 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | 0.006671 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | -0.006354 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.007122 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.007400 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.012646 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.013735 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | -0.008699 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | 0.009490 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | 0.006576 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.007364 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.008884 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.009918 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.006957 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.007608 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.010358 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.011726 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.007592 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.008521 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.009095 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.019690 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.014598 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.022972 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.011174 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.013196 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.006453 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007966 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.011105 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.008592 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.016178 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.007345 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | -0.009781 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | -0.006624 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.020777 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.022404 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.008206 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.022400 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.017469 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.016663 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.012689 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.018264 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.019202 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.007664 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.008917 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | 0.009072 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.010393 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.022404 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.008206 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.022092 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.017945 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.009738 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.015047 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.007463 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.013684 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.013389 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | -0.006963 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | -0.007679 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.022400 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.017469 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.017945 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.009738 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.012254 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | -0.008627 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | -0.007067 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.016663 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.012689 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.015047 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.007463 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | -0.008627 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.009059 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018264 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.019202 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.013684 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.013389 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | -0.007067 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.007664 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.008917 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.009072 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.010393 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.006963 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.007679 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.009095 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.019690 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.014598 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.022972 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.011174 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.013196 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.006453 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007966 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.011105 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.008592 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.016178 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.007345 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.009781 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | -0.006624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.197499
Printed all double excitations greater than 0.006306
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3409 %
Double Excitation Contribution (+/-): 0.6476 % / 2.0115 %
||T1||/||T2|| : 6.0504
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 | | -0.529034 |
| 2 2 | 2 1 | 226 | | 0.380584 |
| 3 3 | 1 1 | 256 | | 0.529034 |
| 3 3 | 2 1 | 257 | | -0.380584 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.006688 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.006913 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.007404 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.010115 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.011200 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.006822 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.007227 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.007801 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.012949 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.014474 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.008319 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.009611 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | -0.006823 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.007788 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.009104 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.010410 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.006685 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007668 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.010627 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.012282 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.007300 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.008539 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.006688 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | -0.006913 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | 0.007404 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.010115 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.011200 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | -0.006822 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.007227 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.007801 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.012949 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.014474 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | -0.008319 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | 0.009611 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | 0.006823 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.007788 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.009104 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.010410 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.006685 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.007668 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.010627 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.012282 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.007300 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.008539 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.009908 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.021073 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.015543 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.024205 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.011700 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.013822 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | -0.006746 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.008319 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.011537 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.008821 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.016385 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.007328 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.009808 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | 0.022968 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.008366 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.024633 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.017309 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.025013 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.012362 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.018798 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.018039 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.021451 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.007972 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.009344 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.009255 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.011163 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.008366 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.024633 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | 0.023645 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.009302 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.019230 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.007090 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.016155 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.012128 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.015307 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.006629 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.008117 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.017309 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.025013 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.009302 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.019230 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | 0.012483 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | 0.009004 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | 0.007294 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.012362 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.018798 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.007090 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.016155 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | 0.009004 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (-) 33639 | 0.009407 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018039 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.021451 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.012128 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.015307 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | 0.007294 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.007972 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.009344 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.009255 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.011163 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.006629 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.008117 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.009908 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.021073 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.015543 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.024205 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.011700 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.013822 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.006746 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.008319 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.011537 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.008821 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.016385 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.007328 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.009808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9320
Printed all single excitations greater than 0.197323
Printed all double excitations greater than 0.006523
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= 0.321691
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267867 7.289033
2 0.316591 8.614871
3 0.321687 8.753549
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.045715630902990
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4345 %
Double Excitation Contribution (+/-): 1.2637 % / 2.3018 %
||T1||/||T2|| : 5.2007
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 | | 0.794980 |
| 1 1 | 2 4 | 170 | | -0.253593 |
| 1 1 | 3 4 | 171 | | 0.420717 |
| 1 1 | 6 4 | 174 | | 0.202445 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007725 |
| 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.009145 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.008723 |
| 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.011285 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.008976 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.011382 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | -0.008704 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.012474 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.020302 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.014403 |
| 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | -0.007776 |
| 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | 0.026181 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.015465 |
| 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | 0.012971 |
| 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | -0.007928 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.020652 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.024910 |
| 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.010512 |
| 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | -0.011589 |
| 1 1 1 1 | 11 2 4 4 | 179 170 | (-) 16101 | -0.008387 |
| 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | -0.007858 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.010443 |
| 1 1 1 1 | 8 3 4 4 | 176 171 | (-) 15571 | 0.007789 |
| 1 1 1 1 | 11 3 4 4 | 179 171 | (-) 16102 | 0.013157 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.007932 |
| 1 1 1 1 | 14 3 4 4 | 182 171 | (-) 16642 | 0.007584 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.011165 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.013060 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.017494 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.018937 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.025640 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.027968 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.031799 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.035009 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.024719 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.027190 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.029176 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.033798 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.010825 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.012598 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.014993 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.017370 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.007960 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.009158 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.011934 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | -0.008473 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | -0.009190 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | -0.010796 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | -0.008052 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | -0.008752 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.010562 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | -0.008894 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.009760 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.013337 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.014756 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.015999 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.017831 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.013431 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.014872 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.015072 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.017594 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.008047 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.009317 |
| 2 1 2 1 | 3 6 1 4 | 227 174 | (-) 25825 | 0.007815 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | 0.008140 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.017494 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.018937 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.025640 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.027968 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.031799 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.035009 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.024719 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.027190 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.029176 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.033798 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.010825 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.012598 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.014993 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.017370 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.007960 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.009158 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.011934 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | -0.008473 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | -0.009190 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | -0.010796 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | -0.008052 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | -0.008752 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.010562 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | -0.008894 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.009760 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.013337 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.014756 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.015999 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.017831 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.013431 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.014872 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.015072 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.017594 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.008047 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.009317 |
| 3 1 3 1 | 3 6 1 4 | 258 174 | (-) 33327 | 0.007815 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | 0.008140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.196402
Printed all double excitations greater than 0.007553
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5147 %
Double Excitation Contribution (+/-): 1.0580 % / 1.4273 %
||T1||/||T2|| : 6.2639
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 | | 0.509472 |
| 2 2 | 2 1 | 226 | | -0.385909 |
| 2 2 | 3 1 | 227 | | -0.202612 |
| 3 3 | 1 1 | 256 | | 0.509472 |
| 3 3 | 2 1 | 257 | | -0.385909 |
| 3 3 | 3 1 | 258 | | -0.202612 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.006315 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.006780 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.006992 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.009962 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.010348 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | 0.006671 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | -0.006354 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.007122 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.007400 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.012646 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.013735 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | -0.008699 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | 0.009490 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | 0.006576 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | -0.007364 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.008884 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.009918 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.006957 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.007608 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.010358 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.011726 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.007592 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.008521 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.006315 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | -0.006780 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | 0.006992 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.009962 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.010348 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | 0.006671 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | -0.006354 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.007122 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.007400 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.012646 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.013735 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | -0.008699 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | 0.009490 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | 0.006576 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.007364 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.008884 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.009918 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.006957 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.007608 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.010358 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.011726 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.007592 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.008521 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.009095 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.019690 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.014598 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.022972 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.011174 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.013196 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.006453 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007966 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.011105 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.008592 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.016178 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.007345 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | -0.009781 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | -0.006624 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.020777 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.022404 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.008206 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.022400 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.017469 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.016663 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.012689 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.018264 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.019202 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.007664 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.008917 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | 0.009072 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.010393 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.022404 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.008206 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.022092 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.017945 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.009738 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.015047 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.007463 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.013684 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.013389 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | -0.006963 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | -0.007679 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.022400 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.017469 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.017945 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.009738 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.012254 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | -0.008627 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | -0.007067 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.016663 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.012689 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.015047 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.007463 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | -0.008627 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.009059 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018264 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.019202 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.013684 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.013389 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | -0.007067 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.007664 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.008917 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.009072 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.010393 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.006963 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.007679 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.009095 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.019690 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.014598 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.022972 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.011174 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.013196 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.006453 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007966 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.011105 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.008592 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.016178 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.007345 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.009781 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | -0.006624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.197499
Printed all double excitations greater than 0.006306
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3409 %
Double Excitation Contribution (+/-): 0.6476 % / 2.0115 %
||T1||/||T2|| : 6.0504
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 | | -0.529034 |
| 2 2 | 2 1 | 226 | | 0.380584 |
| 3 3 | 1 1 | 256 | | 0.529034 |
| 3 3 | 2 1 | 257 | | -0.380584 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.006688 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.006913 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.007404 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.010115 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.011200 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.006822 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.007227 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.007801 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.012949 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.014474 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.008319 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.009611 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | -0.006823 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.007788 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.009104 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.010410 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.006685 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007668 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.010627 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.012282 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.007300 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.008539 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.006688 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | -0.006913 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | 0.007404 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.010115 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.011200 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | -0.006822 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.007227 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.007801 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.012949 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.014474 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | -0.008319 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | 0.009611 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | 0.006823 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.007788 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.009104 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.010410 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.006685 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.007668 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.010627 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.012282 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.007300 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.008539 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.009908 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.021073 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.015543 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.024205 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.011700 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.013822 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | -0.006746 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.008319 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.011537 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.008821 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.016385 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.007328 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.009808 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | 0.022968 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.008366 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.024633 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.017309 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.025013 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.012362 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.018798 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.018039 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.021451 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.007972 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.009344 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.009255 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.011163 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.008366 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.024633 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | 0.023645 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.009302 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.019230 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.007090 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.016155 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.012128 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.015307 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.006629 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.008117 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.017309 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.025013 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.009302 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.019230 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | 0.012483 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | 0.009004 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | 0.007294 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.012362 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.018798 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.007090 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.016155 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | 0.009004 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (-) 33639 | 0.009407 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018039 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.021451 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.012128 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.015307 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | 0.007294 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.007972 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.009344 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.009255 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.011163 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.006629 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.008117 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.009908 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.021073 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.015543 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.024205 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.011700 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.013822 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.006746 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.008319 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.011537 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.008821 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.016385 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.007328 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.009808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9320
Printed all single excitations greater than 0.197323
Printed all double excitations greater than 0.006523
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= 0.316591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267896 7.289810
2 0.316596 8.615018
Converged root to diff. -0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.050806568835824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4441 %
Double Excitation Contribution (+/-): 1.2598 % / 2.2961 %
||T1||/||T2|| : 5.2079
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 | | 0.795038 |
| 1 1 | 2 4 | 170 | | -0.253577 |
| 1 1 | 3 4 | 171 | | 0.420721 |
| 1 1 | 6 4 | 174 | | 0.202450 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007719 |
| 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.009136 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.008716 |
| 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.011278 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.008971 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.011378 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | -0.008681 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.012450 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.020262 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.014379 |
| 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | -0.007763 |
| 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | 0.026151 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.015448 |
| 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | 0.012958 |
| 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | -0.007922 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.020636 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.024898 |
| 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.010506 |
| 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | -0.011590 |
| 1 1 1 1 | 11 2 4 4 | 179 170 | (-) 16101 | -0.008377 |
| 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | -0.007854 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.010427 |
| 1 1 1 1 | 8 3 4 4 | 176 171 | (-) 15571 | 0.007777 |
| 1 1 1 1 | 11 3 4 4 | 179 171 | (-) 16102 | 0.013143 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.007923 |
| 1 1 1 1 | 14 3 4 4 | 182 171 | (-) 16642 | 0.007578 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.011157 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.013055 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.017446 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.018887 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.025578 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.027904 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.031735 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.034941 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.024673 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.027144 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.029142 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.033762 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.010818 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.012589 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.014985 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.017361 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.007958 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.009157 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.011933 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | -0.008455 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | -0.009172 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | -0.010776 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | -0.008039 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | -0.008743 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.010551 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | -0.008873 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.009737 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.013307 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.014726 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.015970 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.017801 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.013408 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.014848 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.015056 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.017576 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.008042 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.009312 |
| 2 1 2 1 | 3 6 1 4 | 227 174 | (-) 25825 | 0.007805 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | 0.008133 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.017446 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.018887 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.025578 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.027904 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.031735 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.034941 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.024673 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.027144 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.029142 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.033762 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.010818 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.012589 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.014985 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.017361 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.007958 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.009157 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.011933 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | -0.008455 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | -0.009172 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | -0.010776 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | -0.008039 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | -0.008743 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.010551 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | -0.008873 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.009737 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.013307 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.014726 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.015970 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.017801 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.013408 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.014848 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.015056 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.017576 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.008042 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.009312 |
| 3 1 3 1 | 3 6 1 4 | 258 174 | (-) 33327 | 0.007805 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | 0.008133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.196412
Printed all double excitations greater than 0.007543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5191 %
Double Excitation Contribution (+/-): 1.0557 % / 1.4252 %
||T1||/||T2|| : 6.2696
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 | | 0.509501 |
| 2 2 | 2 1 | 226 | | -0.385912 |
| 2 2 | 3 1 | 227 | | -0.202606 |
| 3 3 | 1 1 | 256 | | 0.509501 |
| 3 3 | 2 1 | 257 | | -0.385912 |
| 3 3 | 3 1 | 258 | | -0.202606 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.006312 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.006767 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.006980 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.009944 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.010330 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | 0.006661 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | -0.006345 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.007111 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.007390 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.012630 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.013719 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | -0.008690 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | 0.009482 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | 0.006568 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | -0.007357 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.008877 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.009912 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.006952 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.007605 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.010353 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.011721 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.007589 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.008519 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.006312 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | -0.006767 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | 0.006980 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.009944 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.010330 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | 0.006661 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | -0.006345 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.007111 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.007390 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.012630 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.013719 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | -0.008690 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | 0.009482 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | 0.006568 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.007357 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.008877 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.009912 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.006952 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.007605 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.010353 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.011721 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.007589 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.008519 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.009080 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.019660 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.014580 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.022957 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.011169 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.013192 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.006452 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007965 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.011091 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.008585 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.016168 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.007342 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | -0.009778 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | -0.006620 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.020731 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.022362 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.008190 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.022364 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.017440 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.016641 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.012672 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.018248 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.019186 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.007660 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.008912 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | 0.009069 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.010390 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.022362 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.008190 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.022058 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.017923 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.009724 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.015030 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.007454 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.013674 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.013380 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | -0.006961 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | -0.007677 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.022364 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.017440 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.017923 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.009724 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.012244 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | -0.008620 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | -0.007064 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.016641 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.012672 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.015030 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.007454 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | -0.008620 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.009051 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018248 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.019186 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.013674 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.013380 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | -0.007064 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.007660 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.008912 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.009069 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.010390 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.006961 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.007677 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.009080 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.019660 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.014580 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.022957 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.011169 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.013192 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.006452 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007965 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.011091 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.008585 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.016168 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.007342 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.009778 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | -0.006620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.197504
Printed all double excitations greater than 0.006300
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268001 7.292688
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.268001
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268003 7.292722
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 -107.099400028486656
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5281 %
Double Excitation Contribution (+/-): 1.2222 % / 2.2497 %
||T1||/||T2|| : 5.2728
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 | | 0.795297 |
| 1 1 | 2 4 | 170 | | -0.253799 |
| 1 1 | 3 4 | 171 | | 0.420820 |
| 1 1 | 6 4 | 174 | | 0.202519 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007701 |
| 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.009089 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.008682 |
| 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.011253 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.008958 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.011393 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | -0.008541 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.012256 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.019974 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.014217 |
| 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | -0.007681 |
| 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | 0.025907 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.015337 |
| 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | 0.012880 |
| 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | -0.007892 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.020546 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.024841 |
| 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.010495 |
| 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | -0.011623 |
| 1 1 1 1 | 11 2 4 4 | 179 170 | (-) 16101 | -0.008307 |
| 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | -0.007840 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.010277 |
| 1 1 1 1 | 8 3 4 4 | 176 171 | (-) 15571 | 0.007693 |
| 1 1 1 1 | 11 3 4 4 | 179 171 | (-) 16102 | 0.013024 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.007866 |
| 1 1 1 1 | 14 3 4 4 | 182 171 | (-) 16642 | 0.007533 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.011110 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.013023 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.016964 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.018449 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.024959 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.027342 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.031107 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.034346 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.024226 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.026735 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.028830 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.033458 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.010782 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.012555 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.014913 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.017295 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.007948 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.009155 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.011929 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | -0.008295 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | -0.008999 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | -0.010615 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | -0.007926 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | -0.008658 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.010471 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | -0.008631 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.009520 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.012998 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.014450 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.015657 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.017505 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.013183 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.014647 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.014898 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.017422 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.008003 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.009275 |
| 2 1 2 1 | 3 6 1 4 | 227 174 | (-) 25825 | 0.007683 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | 0.008070 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.016964 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.018449 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.024959 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.027342 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.031107 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.034346 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.024226 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.026735 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.028830 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.033458 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.010782 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.012555 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.014913 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.017295 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.007948 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.009155 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.011929 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | -0.008295 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | -0.008999 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | -0.010615 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | -0.007926 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | -0.008658 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.010471 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | -0.008631 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.009520 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.012998 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.014450 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.015657 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.017505 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.013183 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.014647 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.014898 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.017422 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.008003 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.009275 |
| 3 1 3 1 | 3 6 1 4 | 258 174 | (-) 33327 | 0.007683 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | 0.008070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.196497
Printed all double excitations greater than 0.007453
*******************************************************************************
--------------------------
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= 0.343678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2604165679 7.0862952842
2 0.3351371955 9.1195469888
3 0.3422051009 9.3118744781
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.106986086147032
@@ 2 2 -107.032265458597522
@@ 2 3 -107.025197553202375
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2307 %
Double Excitation Contribution : 8.7693 %
||T1||/||T2|| : 3.2254
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 | | 0.783603 |
| 1 2 | 2 1 | 126 | | -0.247448 |
| 1 2 | 3 1 | 127 | | 0.402093 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.075407 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.059401 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.075473 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | 0.066765 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.063452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9275
Printed all single excitations greater than 0.191030
Printed all double excitations greater than 0.059226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5972 %
Double Excitation Contribution : 8.4028 %
||T1||/||T2|| : 3.3016
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 | | -0.737626 |
| 2 1 | 2 4 | 95 | | 0.520790 |
| 2 1 | 3 4 | 96 | | 0.224898 |
| 2 1 | 4 4 | 97 | | 0.199358 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.063933 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.061524 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.064959 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.062427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.191413
Printed all double excitations greater than 0.057975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7843 %
Double Excitation Contribution : 8.2157 %
||T1||/||T2|| : 3.3424
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 | | 0.193743 |
| 1 2 | 2 1 | 126 | | 0.773167 |
| 1 2 | 3 1 | 127 | | 0.252852 |
| 1 2 | 4 1 | 128 | | -0.339849 |
| 1 2 | 7 1 | 131 | | 0.275549 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | 0.074588 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | 0.073383 |
| 1 1 2 1 | 16 16 1 4 | 140 184 | 36008 | 0.064765 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | 0.060961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.191608
Printed all double excitations greater than 0.057326
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= 0.342205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260415 7.086259
2 0.335142 9.119666
3 0.342206 9.311895
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.025196787032854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2308 %
Double Excitation Contribution : 8.7692 %
||T1||/||T2|| : 3.2255
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 | | 0.783602 |
| 1 2 | 2 1 | 126 | | -0.247452 |
| 1 2 | 3 1 | 127 | | 0.402092 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.075406 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.059400 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.075472 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | 0.066764 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.063452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9275
Printed all single excitations greater than 0.191030
Printed all double excitations greater than 0.059226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6017 %
Double Excitation Contribution : 8.3983 %
||T1||/||T2|| : 3.3026
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 | | -0.737658 |
| 2 1 | 2 4 | 95 | | 0.520793 |
| 2 1 | 3 4 | 96 | | 0.224908 |
| 2 1 | 4 4 | 97 | | 0.199346 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.063904 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.061510 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.064931 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.062413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.191418
Printed all double excitations greater than 0.057959
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7885 %
Double Excitation Contribution : 8.2115 %
||T1||/||T2|| : 3.3434
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 | | 0.193750 |
| 1 2 | 2 1 | 126 | | 0.773182 |
| 1 2 | 3 1 | 127 | | 0.252866 |
| 1 2 | 4 1 | 128 | | -0.339857 |
| 1 2 | 7 1 | 131 | | 0.275569 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | 0.074559 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | 0.073367 |
| 1 1 2 1 | 16 16 1 4 | 140 184 | 36008 | 0.064739 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | 0.060946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.191613
Printed all double excitations greater than 0.057311
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= 0.335142
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260427 7.086591
2 0.335150 9.119900
Converged root to diff. -0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.032252484189485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2582 %
Double Excitation Contribution : 8.7418 %
||T1||/||T2|| : 3.2310
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 | | 0.783721 |
| 1 2 | 2 1 | 126 | | -0.247490 |
| 1 2 | 3 1 | 127 | | 0.402160 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.075238 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.059288 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.075388 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | 0.066577 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.063362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9276
Printed all single excitations greater than 0.191058
Printed all double excitations greater than 0.059133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6233 %
Double Excitation Contribution : 8.3767 %
||T1||/||T2|| : 3.3072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.737774 |
| 2 1 | 2 4 | 95 | | 0.520831 |
| 2 1 | 3 4 | 96 | | 0.224934 |
| 2 1 | 4 4 | 97 | | 0.199334 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.063755 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.061438 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.064785 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.062343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.191440
Printed all double excitations greater than 0.057885
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.260427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260525 7.089249
Converged root to diff. -0.000098 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.106877551122096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4820 %
Double Excitation Contribution : 8.5180 %
||T1||/||T2|| : 3.2772
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 | | 0.784731 |
| 1 2 | 2 1 | 126 | | -0.247818 |
| 1 2 | 3 1 | 127 | | 0.402579 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.073880 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.074705 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | 0.065019 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.062590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9265
Printed all single excitations greater than 0.191292
Printed all double excitations greater than 0.058371
*******************************************************************************
--------------------------
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= 0.340265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2587365084 7.0405785401
2 0.3334006109 9.0722921193
3 0.3393479334 9.2341269969
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.108666145628547
@@ 2 2 -107.034002043152697
@@ 2 3 -107.028054720653060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8844 %
Double Excitation Contribution (+/-): 0.8962 % / 2.2195 %
||T1||/||T2|| : 5.5764
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 | | 0.796770 |
| 1 2 | 2 1 | 126 | | -0.267439 |
| 1 2 | 3 1 | 127 | | 0.410771 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.037460 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.037847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.196860
Printed all double excitations greater than 0.035302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8845 %
Double Excitation Contribution (+/-): 0.9946 % / 2.1209 %
||T1||/||T2|| : 5.5765
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 | | -0.746276 |
| 2 1 | 2 4 | 95 | | 0.541627 |
| 2 1 | 3 4 | 96 | | 0.241043 |
| 2 1 | 4 4 | 97 | | 0.216543 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.008656 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.007990 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.010715 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.008066 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.010642 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.008220 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.012636 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.018919 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.012694 |
| 2 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | 0.024872 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.014538 |
| 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.010868 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | 0.016164 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | -0.017071 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.023326 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.024829 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.029698 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.032259 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.021761 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.023629 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.027037 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.031086 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.011211 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.012728 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.013618 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.015759 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.007178 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.008224 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.010767 |
| 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.008477 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.012353 |
| 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | -0.009341 |
| 2 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.016866 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.009797 |
| 2 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.008719 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013696 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.016434 |
| 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | 0.007191 |
| 2 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | 0.007872 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.010366 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.016718 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.014405 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.021397 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.010501 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.017365 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.018388 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.021818 |
| 2 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.007529 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.009958 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011497 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.008162 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.010961 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.011719 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | 0.016362 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.017542 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.019821 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.021820 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.016110 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.017460 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.018741 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.021697 |
| 2 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.007676 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009854 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011381 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.008014 |
| 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.007498 |
| 2 1 1 1 | 16 30 3 3 | 78 142 | (-) 27714 | -0.007097 |
| 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.007538 |
| 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.008348 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.018718 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.023248 |
| 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | -0.008798 |
| 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.010422 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | -0.016276 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | -0.012414 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | 0.024296 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.025970 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.032076 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.018299 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.023503 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.026849 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.031235 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | -0.011250 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | 0.012714 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.013696 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.015830 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.007212 |
| 1 1 2 1 | 33 26 1 3 | 157 138 | (-) 27009 | 0.007411 |
| 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | -0.007591 |
| 1 1 2 1 | 29 28 1 3 | 153 140 | (-) 27397 | -0.007717 |
| 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.008555 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.008482 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.010874 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | (+) 27428 | 0.007408 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | -0.008466 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | 0.007199 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.008558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.196860
Printed all double excitations greater than 0.007060
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0855 %
Double Excitation Contribution (+/-): 0.8323 % / 2.0822 %
||T1||/||T2|| : 5.7716
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 | | 0.234970 |
| 1 2 | 2 1 | 126 | | 0.768649 |
| 1 2 | 3 1 | 127 | | 0.252334 |
| 1 2 | 4 1 | 128 | | -0.363846 |
| 1 2 | 7 1 | 131 | | 0.305635 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 16 4 4 | 109 184 | (-) 35977 | -0.035130 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | -0.035565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.197064
Printed all double excitations greater than 0.034144
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= 0.339348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258727 7.040306
2 0.333391 9.072021
3 0.339339 9.233873
Converged root to diff. 0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.028064036959364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8844 %
Double Excitation Contribution (+/-): 0.8962 % / 2.2195 %
||T1||/||T2|| : 5.5764
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 | | 0.796771 |
| 1 2 | 2 1 | 126 | | -0.267435 |
| 1 2 | 3 1 | 127 | | 0.410773 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.037460 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.037847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.196860
Printed all double excitations greater than 0.035302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8845 %
Double Excitation Contribution (+/-): 0.9946 % / 2.1209 %
||T1||/||T2|| : 5.5765
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 | | -0.746276 |
| 2 1 | 2 4 | 95 | | 0.541627 |
| 2 1 | 3 4 | 96 | | 0.241043 |
| 2 1 | 4 4 | 97 | | 0.216543 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.008656 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.007990 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.010715 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.008066 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.010642 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.008220 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.012636 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.018919 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.012694 |
| 2 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | 0.024872 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.014538 |
| 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.010868 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | 0.016164 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | -0.017071 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.023326 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.024829 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.029698 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.032259 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.021761 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.023629 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.027037 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.031086 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.011211 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.012728 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.013618 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.015759 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.007178 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.008224 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.010767 |
| 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.008477 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.012353 |
| 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | -0.009341 |
| 2 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.016866 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.009797 |
| 2 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.008719 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013696 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.016434 |
| 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | 0.007191 |
| 2 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | 0.007872 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.010366 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.016718 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.014405 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.021397 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.010501 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.017365 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.018388 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.021818 |
| 2 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.007529 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.009958 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011497 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.008162 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.010961 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.011719 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | 0.016362 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.017542 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.019821 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.021820 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.016110 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.017460 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.018741 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.021697 |
| 2 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.007676 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009854 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011381 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.008014 |
| 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.007498 |
| 2 1 1 1 | 16 30 3 3 | 78 142 | (-) 27714 | -0.007097 |
| 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.007538 |
| 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.008348 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.018718 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.023248 |
| 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | -0.008798 |
| 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.010422 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | -0.016276 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | -0.012414 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | 0.024296 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.025970 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.032076 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.018299 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.023503 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.026849 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.031235 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | -0.011250 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | 0.012714 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.013696 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.015830 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.007212 |
| 1 1 2 1 | 33 26 1 3 | 157 138 | (-) 27009 | 0.007411 |
| 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | -0.007591 |
| 1 1 2 1 | 29 28 1 3 | 153 140 | (-) 27397 | -0.007717 |
| 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.008555 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.008482 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.010874 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | (+) 27428 | 0.007408 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | -0.008466 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | 0.007199 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.008558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.196860
Printed all double excitations greater than 0.007060
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0855 %
Double Excitation Contribution (+/-): 0.8323 % / 2.0822 %
||T1||/||T2|| : 5.7716
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 | | 0.234964 |
| 1 2 | 2 1 | 126 | | 0.768651 |
| 1 2 | 3 1 | 127 | | 0.252331 |
| 1 2 | 4 1 | 128 | | -0.363847 |
| 1 2 | 7 1 | 131 | | 0.305636 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 16 4 4 | 109 184 | (-) 35977 | -0.035130 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | -0.035565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.197064
Printed all double excitations greater than 0.034144
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= 0.333391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258754 7.041054
2 0.333420 9.072820
Converged root to diff. -0.000029 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.033982628452208
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8932 %
Double Excitation Contribution (+/-): 0.8932 % / 2.2135 %
||T1||/||T2|| : 5.5846
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 | | 0.796824 |
| 1 2 | 2 1 | 126 | | -0.267445 |
| 1 2 | 3 1 | 127 | | 0.410788 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.037389 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.037810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.196869
Printed all double excitations greater than 0.035252
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8932 %
Double Excitation Contribution (+/-): 0.9915 % / 2.1153 %
||T1||/||T2|| : 5.5846
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 | | -0.746348 |
| 2 1 | 2 4 | 95 | | 0.541637 |
| 2 1 | 3 4 | 96 | | 0.241024 |
| 2 1 | 4 4 | 97 | | 0.216505 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.008647 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.007984 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.010708 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.007055 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.008062 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.010640 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.008201 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.012606 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.018878 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.012670 |
| 2 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | 0.024836 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.014521 |
| 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.010855 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | 0.016114 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | -0.017020 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.023262 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.024765 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.029626 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.032187 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.021717 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.023585 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.027001 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.031049 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.011202 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.012719 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.013610 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.015751 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.007176 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.008223 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.010766 |
| 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.008461 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.012333 |
| 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | -0.009328 |
| 2 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.016846 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.009788 |
| 2 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.008710 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013686 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.016427 |
| 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | 0.007188 |
| 2 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | 0.007872 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.010338 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.016680 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.014373 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.021358 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.010481 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.017336 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.018365 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.021795 |
| 2 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.007525 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.009952 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011491 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.008161 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.010933 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.011691 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | 0.016324 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.017505 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.019781 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.021781 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.016081 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.017432 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.018720 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.021676 |
| 2 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.007672 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009849 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011377 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.008013 |
| 2 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | -0.007055 |
| 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.007492 |
| 2 1 1 1 | 16 30 3 3 | 78 142 | (-) 27714 | -0.007089 |
| 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.007532 |
| 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.008343 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.018702 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.023236 |
| 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | -0.008793 |
| 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.010420 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | -0.016225 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | -0.012379 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | 0.024232 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.025904 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.032004 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.018261 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.023458 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.026812 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.031198 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | -0.011241 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | 0.012704 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.013688 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.015822 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.007210 |
| 1 1 2 1 | 33 26 1 3 | 157 138 | (-) 27009 | 0.007407 |
| 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | -0.007590 |
| 1 1 2 1 | 29 28 1 3 | 153 140 | (-) 27397 | -0.007710 |
| 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.008550 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.008481 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.010872 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | (+) 27428 | 0.007399 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | -0.008458 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | 0.007193 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.008553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.196869
Printed all double excitations greater than 0.007050
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.258754
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258802 7.042367
Converged root to diff. -0.000048 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.108600413170194
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9861 %
Double Excitation Contribution (+/-): 0.8606 % / 2.1534 %
||T1||/||T2|| : 5.6727
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 | | 0.797112 |
| 1 2 | 2 1 | 126 | | -0.267743 |
| 1 2 | 3 1 | 127 | | 0.410907 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.036677 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.037433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.196963
Printed all double excitations greater than 0.034721
*******************************************************************************
--------------------------
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= 0.343678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2604165679 7.0862952842
2 0.3351371955 9.1195469888
3 0.3422051009 9.3118744781
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.106986086147003
@@ 3 2 -107.032265458597522
@@ 3 3 -107.025197553202347
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2307 %
Double Excitation Contribution : 8.7693 %
||T1||/||T2|| : 3.2254
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 | | 0.783603 |
| 1 3 | 2 1 | 142 | | -0.247448 |
| 1 3 | 3 1 | 143 | | 0.402093 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | 0.066765 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.063452 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.075407 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.059401 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.075473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9275
Printed all single excitations greater than 0.191030
Printed all double excitations greater than 0.059226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5972 %
Double Excitation Contribution : 8.4028 %
||T1||/||T2|| : 3.3016
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 | | -0.737626 |
| 3 1 | 2 4 | 95 | | 0.520790 |
| 3 1 | 3 4 | 96 | | 0.224898 |
| 3 1 | 4 4 | 97 | | 0.199358 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.064959 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.062427 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.063933 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.061524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.191413
Printed all double excitations greater than 0.057975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7843 %
Double Excitation Contribution : 8.2157 %
||T1||/||T2|| : 3.3424
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 | | 0.193743 |
| 1 3 | 2 1 | 142 | | 0.773167 |
| 1 3 | 3 1 | 143 | | 0.252852 |
| 1 3 | 4 1 | 144 | | -0.339849 |
| 1 3 | 7 1 | 147 | | 0.275549 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | 0.074588 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | 0.073383 |
| 1 1 3 1 | 37 39 1 4 | 177 207 | 40553 | 0.064765 |
| 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | 0.060961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.191608
Printed all double excitations greater than 0.057326
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= 0.342205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260415 7.086259
2 0.335142 9.119666
3 0.342206 9.311895
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.025196787032826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2308 %
Double Excitation Contribution : 8.7692 %
||T1||/||T2|| : 3.2255
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 | | 0.783602 |
| 1 3 | 2 1 | 142 | | -0.247452 |
| 1 3 | 3 1 | 143 | | 0.402092 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | 0.066764 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.063452 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.075406 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.059400 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.075472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9275
Printed all single excitations greater than 0.191030
Printed all double excitations greater than 0.059226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6017 %
Double Excitation Contribution : 8.3983 %
||T1||/||T2|| : 3.3026
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 | | -0.737658 |
| 3 1 | 2 4 | 95 | | 0.520793 |
| 3 1 | 3 4 | 96 | | 0.224908 |
| 3 1 | 4 4 | 97 | | 0.199346 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.064931 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.062413 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.063904 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.061510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.191418
Printed all double excitations greater than 0.057959
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7885 %
Double Excitation Contribution : 8.2115 %
||T1||/||T2|| : 3.3434
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 | | 0.193750 |
| 1 3 | 2 1 | 142 | | 0.773182 |
| 1 3 | 3 1 | 143 | | 0.252866 |
| 1 3 | 4 1 | 144 | | -0.339857 |
| 1 3 | 7 1 | 147 | | 0.275569 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | 0.074559 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | 0.073367 |
| 1 1 3 1 | 37 39 1 4 | 177 207 | 40553 | 0.064739 |
| 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | 0.060946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.191613
Printed all double excitations greater than 0.057311
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= 0.335142
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260427 7.086591
2 0.335150 9.119900
Converged root to diff. -0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.032252484189485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2582 %
Double Excitation Contribution : 8.7418 %
||T1||/||T2|| : 3.2310
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 | | 0.783721 |
| 1 3 | 2 1 | 142 | | -0.247490 |
| 1 3 | 3 1 | 143 | | 0.402160 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | 0.066577 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.063362 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.075238 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.059288 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.075388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9276
Printed all single excitations greater than 0.191058
Printed all double excitations greater than 0.059133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6233 %
Double Excitation Contribution : 8.3767 %
||T1||/||T2|| : 3.3072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.737774 |
| 3 1 | 2 4 | 95 | | 0.520831 |
| 3 1 | 3 4 | 96 | | 0.224934 |
| 3 1 | 4 4 | 97 | | 0.199334 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.064785 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.062343 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.063755 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.061438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.191440
Printed all double excitations greater than 0.057885
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.260427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260525 7.089249
Converged root to diff. -0.000098 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.106877551122068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4820 %
Double Excitation Contribution : 8.5180 %
||T1||/||T2|| : 3.2772
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 | | 0.784731 |
| 1 3 | 2 1 | 142 | | -0.247818 |
| 1 3 | 3 1 | 143 | | 0.402579 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | 0.065019 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.062590 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.073880 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.074705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9265
Printed all single excitations greater than 0.191292
Printed all double excitations greater than 0.058371
*******************************************************************************
--------------------------
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= 0.340265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2587365084 7.0405785401
2 0.3334006109 9.0722921193
3 0.3393479334 9.2341269969
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.108666145628519
@@ 3 2 -107.034002043152697
@@ 3 3 -107.028054720653046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8844 %
Double Excitation Contribution (+/-): 0.8962 % / 2.2195 %
||T1||/||T2|| : 5.5764
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 | | 0.796770 |
| 1 3 | 2 1 | 142 | | -0.267439 |
| 1 3 | 3 1 | 143 | | 0.410771 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.037460 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.037847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.196860
Printed all double excitations greater than 0.035302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8845 %
Double Excitation Contribution (+/-): 0.9946 % / 2.1209 %
||T1||/||T2|| : 5.5765
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 | | -0.746276 |
| 3 1 | 2 4 | 95 | | 0.541627 |
| 3 1 | 3 4 | 96 | | 0.241043 |
| 3 1 | 4 4 | 97 | | 0.216543 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.008656 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.007990 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.010715 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.008066 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.010642 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.008220 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.012636 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.018919 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.012694 |
| 3 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | 0.024872 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.014538 |
| 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.010868 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | -0.016276 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.012414 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.024296 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.025970 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.032076 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.018299 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.023503 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.026849 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.031235 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.011250 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.012714 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.013696 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.015830 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.007212 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.008482 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.010874 |
| 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.008477 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.012353 |
| 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | -0.009341 |
| 3 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.016866 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.009797 |
| 3 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.008719 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013696 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.016434 |
| 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | 0.007191 |
| 3 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | 0.007872 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.011719 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.017542 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.021820 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.017460 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.021697 |
| 3 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.007676 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011381 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.008014 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.010366 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.016718 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.014405 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.021397 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.010501 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.017365 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.018388 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.021818 |
| 3 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.007529 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009958 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011497 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.008162 |
| 3 1 1 1 | 16 30 2 3 | 47 142 | (-) 27683 | -0.007097 |
| 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.007538 |
| 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.007498 |
| 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.008348 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.018718 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.023248 |
| 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | -0.008798 |
| 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.010422 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | -0.017071 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | 0.024829 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.032259 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.023629 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.031086 |
| 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | 0.012728 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.015759 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.007178 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.010767 |
| 1 1 3 1 | 17 26 1 3 | 157 138 | (-) 27009 | 0.007411 |
| 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | -0.007591 |
| 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | -0.008466 |
| 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.008558 |
| 1 1 3 1 | 44 28 1 3 | 184 140 | (-) 27428 | -0.007717 |
| 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.008555 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | -0.016164 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | 0.023326 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.029698 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.021761 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.027037 |
| 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | 0.011211 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.013618 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.008224 |
| 4 2 1 1 | 6 11 4 4 | 54 104 | (+) 69088 | -0.007408 |
| 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | -0.007199 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.010961 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | -0.016362 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.019821 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.016110 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.018741 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.009854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.196860
Printed all double excitations greater than 0.007060
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0855 %
Double Excitation Contribution (+/-): 0.8323 % / 2.0822 %
||T1||/||T2|| : 5.7716
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 | | 0.234970 |
| 1 3 | 2 1 | 142 | | 0.768649 |
| 1 3 | 3 1 | 143 | | 0.252334 |
| 1 3 | 4 1 | 144 | | -0.363846 |
| 1 3 | 7 1 | 147 | | 0.305635 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 40 1 4 | 12 208 | (-) 40584 | -0.035130 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | -0.035565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.197064
Printed all double excitations greater than 0.034144
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= 0.339348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258727 7.040306
2 0.333391 9.072021
3 0.339339 9.233873
Converged root to diff. 0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.028064036959336
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8844 %
Double Excitation Contribution (+/-): 0.8962 % / 2.2195 %
||T1||/||T2|| : 5.5764
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 | | 0.796771 |
| 1 3 | 2 1 | 142 | | -0.267435 |
| 1 3 | 3 1 | 143 | | 0.410773 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.037460 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.037847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.196860
Printed all double excitations greater than 0.035302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8845 %
Double Excitation Contribution (+/-): 0.9946 % / 2.1209 %
||T1||/||T2|| : 5.5765
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 | | -0.746276 |
| 3 1 | 2 4 | 95 | | 0.541627 |
| 3 1 | 3 4 | 96 | | 0.241043 |
| 3 1 | 4 4 | 97 | | 0.216543 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.008656 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.007990 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.010715 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.008066 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.010642 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.008220 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.012636 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.018919 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.012694 |
| 3 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | 0.024872 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.014538 |
| 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.010868 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | -0.016276 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.012414 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.024296 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.025970 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.032076 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.018299 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.023503 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.026849 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.031235 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.011250 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.012714 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.013696 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.015830 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.007212 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.008482 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.010874 |
| 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.008477 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.012353 |
| 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | -0.009341 |
| 3 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.016866 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.009797 |
| 3 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.008719 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013696 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.016434 |
| 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | 0.007191 |
| 3 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | 0.007872 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.011719 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.017542 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.021820 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.017460 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.021697 |
| 3 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.007676 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011381 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.008014 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.010366 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.016718 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.014405 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.021397 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.010501 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.017365 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.018388 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.021818 |
| 3 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.007529 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009958 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011497 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.008162 |
| 3 1 1 1 | 16 30 2 3 | 47 142 | (-) 27683 | -0.007097 |
| 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.007538 |
| 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.007498 |
| 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.008348 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.018718 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.023248 |
| 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | -0.008798 |
| 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.010422 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | -0.017071 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | 0.024829 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.032259 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.023629 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.031086 |
| 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | 0.012728 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.015759 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.007178 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.010767 |
| 1 1 3 1 | 17 26 1 3 | 157 138 | (-) 27009 | 0.007411 |
| 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | -0.007591 |
| 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | -0.008466 |
| 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.008558 |
| 1 1 3 1 | 44 28 1 3 | 184 140 | (-) 27428 | -0.007717 |
| 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.008555 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | -0.016164 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | 0.023326 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.029698 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.021761 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.027037 |
| 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | 0.011211 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.013618 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.008224 |
| 4 2 1 1 | 6 11 4 4 | 54 104 | (+) 69088 | -0.007408 |
| 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | -0.007199 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.010961 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | -0.016362 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.019821 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.016110 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.018741 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.009854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.196860
Printed all double excitations greater than 0.007060
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0855 %
Double Excitation Contribution (+/-): 0.8323 % / 2.0822 %
||T1||/||T2|| : 5.7716
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 | | 0.234964 |
| 1 3 | 2 1 | 142 | | 0.768651 |
| 1 3 | 3 1 | 143 | | 0.252331 |
| 1 3 | 4 1 | 144 | | -0.363847 |
| 1 3 | 7 1 | 147 | | 0.305636 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 40 1 4 | 12 208 | (-) 40584 | -0.035130 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | -0.035565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.197064
Printed all double excitations greater than 0.034144
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= 0.333391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258754 7.041054
2 0.333420 9.072820
Converged root to diff. -0.000029 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.033982628452208
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8932 %
Double Excitation Contribution (+/-): 0.8932 % / 2.2135 %
||T1||/||T2|| : 5.5846
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 | | 0.796824 |
| 1 3 | 2 1 | 142 | | -0.267445 |
| 1 3 | 3 1 | 143 | | 0.410788 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.037389 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.037810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.196869
Printed all double excitations greater than 0.035252
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8932 %
Double Excitation Contribution (+/-): 0.9915 % / 2.1153 %
||T1||/||T2|| : 5.5846
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 | | -0.746348 |
| 3 1 | 2 4 | 95 | | 0.541637 |
| 3 1 | 3 4 | 96 | | 0.241024 |
| 3 1 | 4 4 | 97 | | 0.216505 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.008647 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.007984 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.010708 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.007055 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.008062 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.010640 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.008201 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.012606 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.018878 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.012670 |
| 3 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | 0.024836 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.014521 |
| 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.010855 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | -0.016225 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.012379 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.024232 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.025904 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.032004 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.018261 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.023458 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.026812 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.031198 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.011241 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.012704 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.013688 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.015822 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.007210 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.008481 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.010872 |
| 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.008461 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.012333 |
| 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | -0.009328 |
| 3 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.016846 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.009788 |
| 3 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.008710 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013686 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.016427 |
| 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | 0.007188 |
| 3 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | 0.007872 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.011691 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.017505 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.021781 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.017432 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.021676 |
| 3 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.007672 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011377 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.008013 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.010338 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.016680 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.014373 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.021358 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.010481 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.017336 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.018365 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.021795 |
| 3 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.007525 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009952 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011491 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.008161 |
| 3 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | -0.007055 |
| 3 1 1 1 | 16 30 2 3 | 47 142 | (-) 27683 | -0.007089 |
| 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.007532 |
| 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.007492 |
| 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.008343 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.018702 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.023236 |
| 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | -0.008793 |
| 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.010420 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | -0.017020 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | 0.024765 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.032187 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.023585 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.031049 |
| 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | 0.012719 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.015751 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.007176 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.010766 |
| 1 1 3 1 | 17 26 1 3 | 157 138 | (-) 27009 | 0.007407 |
| 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | -0.007590 |
| 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | -0.008458 |
| 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.008553 |
| 1 1 3 1 | 44 28 1 3 | 184 140 | (-) 27428 | -0.007710 |
| 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.008550 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | -0.016114 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | 0.023262 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.029626 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.021717 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.027001 |
| 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | 0.011202 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.013610 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.008223 |
| 4 2 1 1 | 6 11 4 4 | 54 104 | (+) 69088 | -0.007399 |
| 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | -0.007193 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.010933 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | -0.016324 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.019781 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.016081 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.018720 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.009849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.196869
Printed all double excitations greater than 0.007050
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.258754
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258802 7.042367
Converged root to diff. -0.000048 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.108600413170166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9861 %
Double Excitation Contribution (+/-): 0.8606 % / 2.1534 %
||T1||/||T2|| : 5.6727
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 | | 0.797112 |
| 1 3 | 2 1 | 142 | | -0.267743 |
| 1 3 | 3 1 | 143 | | 0.410907 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.036677 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.037433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.196963
Printed all double excitations greater than 0.034721
*******************************************************************************
--------------------------
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= 0.398805
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3242830180 8.8241897966
2 0.3256413230 8.8611511561
3 0.3971074545 10.8058435182
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.043119636024798
@@ 4 2 -107.041761331016005
@@ 4 3 -106.970295199520137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6039 %
Double Excitation Contribution : 8.3961 %
||T1||/||T2|| : 3.3031
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 | | 0.525286 |
| 2 3 | 2 1 | 97 | | -0.364810 |
| 3 2 | 1 1 | 65 | | 0.525286 |
| 3 2 | 2 1 | 66 | | -0.364810 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.011640 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.013367 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.012053 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.012912 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.025862 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037958 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.050084 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.037487 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.049872 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.023353 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.027808 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.013435 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016343 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012694 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.024904 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035493 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.045365 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.033520 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.042647 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.018743 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.022310 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.013164 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.016421 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.017916 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.026321 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.033262 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.026587 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.033705 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.014152 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.019257 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.011670 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.015146 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.022918 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.015797 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.029290 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.015713 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.012377 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.020855 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.024521 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.024904 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.035493 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.045365 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.033520 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.042647 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.018743 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.022310 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.013531 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.018700 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.014800 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.016421 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.019257 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.011670 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.012121 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.014026 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.013924 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.015146 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.022918 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.015797 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | 0.029290 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.015713 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.012377 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.020855 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.024521 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.017767 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.025104 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.029962 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.024402 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.028876 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.015665 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.014026 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.013924 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.011640 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.013367 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.012053 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.012912 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.013164 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.025862 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037958 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.050084 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.037487 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.049872 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.023353 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027808 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.017767 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.025104 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.029962 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.024402 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.028876 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.013531 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.018700 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.014800 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.012892 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012121 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.013435 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.016343 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012694 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015665 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.017916 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.026321 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.033262 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.026587 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.033705 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.014152 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.012892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9394
Printed all single excitations greater than 0.191420
Printed all double excitations greater than 0.011590
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8012 %
Double Excitation Contribution : 8.1988 %
||T1||/||T2|| : 3.3462
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 | | 0.527999 |
| 2 3 | 2 1 | 97 | | -0.363288 |
| 3 2 | 1 1 | 65 | | -0.528000 |
| 3 2 | 2 1 | 66 | | 0.363289 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.011682 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.013423 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.012100 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.012963 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.024960 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.037337 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.049838 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.037282 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.049879 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.023433 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.027832 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.013446 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.016351 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012721 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.024960 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.035588 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.045553 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.033651 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.042881 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.018894 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.022441 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.013251 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.016329 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.015775 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.024741 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.032170 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.025870 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.033134 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.014002 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.018996 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.011508 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.015208 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.023036 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.015866 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.029432 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.015796 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.012426 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.020948 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.024630 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.024960 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.035588 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.045553 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.033650 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.042881 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.018894 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.022441 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.013453 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.018591 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.014723 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.016329 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.018996 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.011508 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.011894 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.012385 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.013085 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.015208 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.023036 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.015866 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.029432 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.015796 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.012426 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.020948 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.024630 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.017524 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.024741 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.029705 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.024118 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.028750 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015607 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | 0.012385 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.013085 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.011682 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.013423 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.012100 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.012963 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.013251 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.024960 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037337 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.049837 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.037281 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.049879 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.023433 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027832 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.017524 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024741 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.029704 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.024118 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.028750 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.013453 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.018591 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.014723 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | 0.012385 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.011894 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.013446 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.016351 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012721 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015607 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.015775 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.024741 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.032170 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.025870 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.033134 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.014002 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.012385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.191626
Printed all double excitations greater than 0.011453
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5634 %
Double Excitation Contribution : 8.4366 %
||T1||/||T2|| : 3.2944
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 | | 0.403516 |
| 2 3 | 2 1 | 97 | | 0.501640 |
| 2 3 | 4 1 | 99 | | 0.198158 |
| 3 2 | 1 1 | 65 | | 0.403477 |
| 3 2 | 2 1 | 66 | | 0.501591 |
| 3 2 | 4 1 | 68 | | 0.198138 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.020458 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.028638 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.039939 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.027904 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.039133 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.019957 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.021447 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.012285 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.019783 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.025663 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.036347 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.024002 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.033278 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.016723 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.016973 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.023284 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.022778 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.036339 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.046415 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.036043 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.047001 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.021474 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.026583 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.012914 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.015731 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.011941 |
| 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.015161 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | 0.014345 |
| 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | 0.014383 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | 0.014989 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.012369 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.020073 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.024090 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.013225 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.015790 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.019485 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.019785 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.025666 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.036350 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.024004 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.033282 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.016725 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.016975 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | -0.013904 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.020654 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.015220 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.027172 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.014504 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.012430 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.020150 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.023287 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.026585 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.012915 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.015733 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.011942 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.012368 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.020071 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | 0.024087 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.013223 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.015789 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.019483 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.012572 |
| 3 1 2 1 | 14 37 1 3 | 78 149 | 57142 | 0.012313 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.020350 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.034522 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.041449 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.032624 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.040005 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.016852 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.021411 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | -0.012729 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.020460 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.028641 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.039943 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.027907 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.039137 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.019959 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.021449 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.020352 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.034525 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.041454 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.032627 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.040009 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.016854 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | -0.013903 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.020652 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.015219 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.027170 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.014502 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.012429 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.020148 |
| 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.015010 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | 0.016536 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | 0.015045 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.017524 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.012286 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.012573 |
| 2 1 3 1 | 29 51 1 4 | 124 219 | 66008 | 0.012315 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.021413 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | -0.012730 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.022781 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.036342 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.046419 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.036047 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.047006 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.021476 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.015162 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | 0.014346 |
| 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | 0.014385 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | 0.014991 |
| 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.015011 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | 0.016537 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | 0.015046 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.017526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.191378
Printed all double excitations greater than 0.011618
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= 0.397107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.324286 8.824281
2 0.325643 8.861198
3 0.397111 10.805929
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.970292046095736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6086 %
Double Excitation Contribution : 8.3914 %
||T1||/||T2|| : 3.3041
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 | | 0.525304 |
| 2 3 | 2 1 | 97 | | -0.364813 |
| 3 2 | 1 1 | 65 | | 0.525304 |
| 3 2 | 2 1 | 66 | | -0.364813 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.011638 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.013365 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.012052 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.012911 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.025848 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037940 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.050063 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.037474 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.049862 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.023351 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.027804 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.013433 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016341 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012693 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.024889 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035473 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.045344 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.033506 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.042636 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.018741 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.022308 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.013163 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.016419 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.017910 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.026313 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.033250 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.026579 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.033698 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.014150 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.019255 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.011669 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.015137 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.022905 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.015790 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.029279 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.015708 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.012374 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.020851 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.024517 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.024889 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.035473 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.045344 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.033506 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.042636 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.018741 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.022308 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.013524 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.018694 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.014798 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.016419 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.019255 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.011669 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.012119 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.014022 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.013922 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.015137 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.022905 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.015790 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | 0.029279 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.015708 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.012374 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.020851 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.024517 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.017759 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.025092 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.029950 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.024392 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.028870 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.015663 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.014022 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.013922 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.011638 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.013365 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.012052 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.012911 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.013163 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.025848 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037940 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.050063 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.037474 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.049862 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.023351 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027804 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.017759 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.025092 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.029950 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.024392 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.028870 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.013524 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.018694 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.014798 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.012889 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012119 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.013433 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.016341 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012693 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015663 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.017910 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.026313 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.033250 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.026579 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.033698 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.014150 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.012889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9394
Printed all single excitations greater than 0.191425
Printed all double excitations greater than 0.011587
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8060 %
Double Excitation Contribution : 8.1940 %
||T1||/||T2|| : 3.3472
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 | | 0.528025 |
| 2 3 | 2 1 | 97 | | -0.363285 |
| 3 2 | 1 1 | 65 | | -0.528025 |
| 3 2 | 2 1 | 66 | | 0.363285 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.011679 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.013421 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.012098 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.012962 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.024945 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.037318 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.049817 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.037270 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.049867 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.023429 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.027830 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.013447 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.016352 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012723 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.024945 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.035570 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.045532 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.033638 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.042870 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.018890 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.022439 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.013252 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.016327 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.015767 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.024728 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.032157 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.025860 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.033125 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.013999 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.018993 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.011507 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.015201 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.023025 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.015858 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.029423 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.015791 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.012423 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.020944 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.024628 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.024945 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.035570 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.045532 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.033638 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.042870 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.018890 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.022439 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.013446 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.018585 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.014719 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.016327 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.018993 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.011507 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.011893 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.012383 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.013084 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.015201 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.023025 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.015858 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.029423 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.015791 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.012423 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.020944 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.024628 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.017515 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.024728 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.029692 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.024108 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.028742 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015604 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | 0.012383 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.013084 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.011679 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.013421 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.012098 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.012962 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.013252 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.024945 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037318 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.049817 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.037270 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.049867 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.023429 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027830 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.017515 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024728 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.029692 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.024108 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.028742 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.013446 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.018585 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.014719 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | 0.012383 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.011893 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.013447 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.016352 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012723 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015604 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.015767 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.024728 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.032157 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.025860 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.033125 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.013999 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.012383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.191631
Printed all double excitations greater than 0.011450
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5686 %
Double Excitation Contribution : 8.4314 %
||T1||/||T2|| : 3.2955
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 | | 0.403523 |
| 2 3 | 2 1 | 97 | | 0.501653 |
| 2 3 | 4 1 | 99 | | 0.198176 |
| 3 2 | 1 1 | 65 | | 0.403484 |
| 3 2 | 2 1 | 66 | | 0.501603 |
| 3 2 | 4 1 | 68 | | 0.198156 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.020444 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.028620 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.039919 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.027891 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.039123 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.019953 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.021444 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.012284 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.019769 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.025645 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.036327 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.023991 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.033268 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.016720 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.016970 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.023281 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.022766 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.036324 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.046396 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.036032 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.046991 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.021472 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.026579 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.012912 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.015730 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.011940 |
| 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.015157 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | 0.014342 |
| 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | 0.014380 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | 0.014988 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.012362 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.020063 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.024080 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.013220 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.015786 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.019482 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.019771 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.025648 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.036330 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.023993 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.033271 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.016721 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.016972 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | -0.013896 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.020643 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.015214 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.027163 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.014500 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.012427 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.020146 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.023283 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.026582 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.012914 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.015731 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.011941 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.012361 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.020061 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | 0.024078 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.013219 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.015785 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.019480 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.012571 |
| 3 1 2 1 | 14 37 1 3 | 78 149 | 57142 | 0.012313 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.020336 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.034504 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.041430 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.032610 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.039996 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.016850 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.021408 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | -0.012727 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.020446 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.028623 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.039923 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.027894 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.039127 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.019955 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.021446 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.020338 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.034508 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.041435 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.032614 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.039999 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.016852 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | -0.013895 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.020641 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.015213 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.027160 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.014499 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.012426 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.020144 |
| 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.015008 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | 0.016530 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | 0.015042 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.017522 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.012286 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.012572 |
| 2 1 3 1 | 29 51 1 4 | 124 219 | 66008 | 0.012314 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.021410 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | -0.012729 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.022768 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.036327 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.046400 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.036035 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.046996 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.021474 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.015159 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | 0.014343 |
| 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | 0.014382 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | 0.014989 |
| 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.015009 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | 0.016532 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | 0.015044 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.017524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.191383
Printed all double excitations greater than 0.011615
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= 0.325643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.324325 8.825328
2 0.325670 8.861940
Converged root to diff. -0.000027 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.041732323436193
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7939 %
Double Excitation Contribution : 8.2061 %
||T1||/||T2|| : 3.3446
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 | | 0.525936 |
| 2 3 | 2 1 | 97 | | -0.365088 |
| 3 2 | 1 1 | 65 | | 0.525936 |
| 3 2 | 2 1 | 66 | | -0.365088 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.011562 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.013331 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.012031 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.012937 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.025305 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037194 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.049236 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.036907 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.049440 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.023271 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.027712 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.013419 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016349 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012737 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.024260 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034618 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.044410 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.032867 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.042165 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.018660 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.022205 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.013165 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.016356 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.017625 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025899 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.032765 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.026248 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.033436 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.014106 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.019189 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.011664 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.014758 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.022404 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.015518 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.028848 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.015537 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.012265 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.020706 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.024430 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.024260 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.034618 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.044410 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.032867 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.042165 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.018660 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.022205 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.013237 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.018438 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.014701 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.016356 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.019189 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.011664 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.012051 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.013906 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.013855 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.014758 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.022404 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.015518 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | 0.028848 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.015537 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.012265 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.020706 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.024430 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.017438 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024632 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.029415 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.024031 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.028583 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.015593 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.013906 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.013855 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.011562 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.013331 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.012031 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.012937 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.013165 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.025305 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037194 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.049236 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.036907 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.049440 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.023271 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027712 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.017438 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024632 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.029415 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.024031 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.028583 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.013237 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.018438 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.014701 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.012771 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012051 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.013419 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.016349 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012737 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015593 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.017625 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025899 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.032765 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.026248 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.033436 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.014106 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.012771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9394
Printed all single excitations greater than 0.191618
Printed all double excitations greater than 0.011459
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9961 %
Double Excitation Contribution : 8.0039 %
||T1||/||T2|| : 3.3903
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 | | 0.528620 |
| 2 3 | 2 1 | 97 | | -0.363550 |
| 3 2 | 1 1 | 65 | | -0.528620 |
| 3 2 | 2 1 | 66 | | 0.363550 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.011600 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.013383 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.012074 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.012986 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.024294 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.036507 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.048960 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.036683 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.049438 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.023346 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.027735 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.013431 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.016358 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012766 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.024294 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.034693 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.044579 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.032990 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.042393 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.018806 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.022336 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.013256 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.016266 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.015365 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.024250 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.031657 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.025513 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.032862 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.013955 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.018926 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.011501 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.014823 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.022520 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.015582 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.028988 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.015616 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.012310 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.020797 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.024539 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.024294 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.034693 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.044579 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.032990 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.042393 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.018806 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.022336 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.013166 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.018334 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.014624 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.016266 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.018926 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.011501 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.011840 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.012274 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.013037 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.014823 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.022520 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.015582 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.028988 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.015616 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.012310 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.020797 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.024539 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.017179 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.024250 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.029151 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.023737 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.028456 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015534 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | 0.012274 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.013037 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.011600 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.013383 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.012074 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.012986 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.013256 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.024294 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036507 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.048960 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.036683 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.049438 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.023346 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027735 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.017179 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024250 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.029151 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.023737 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.028456 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.013166 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.018334 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.014624 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | 0.012274 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.011840 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.013431 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.016358 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012766 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015534 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.015365 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.024250 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.031657 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.025513 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.032862 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.013955 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.012274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.191829
Printed all double excitations greater than 0.011316
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.324325
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.324324 8.825315
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.043078287550159
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7970 %
Double Excitation Contribution : 8.2030 %
||T1||/||T2|| : 3.3452
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 | | 0.525936 |
| 2 3 | 2 1 | 97 | | -0.365097 |
| 3 2 | 1 1 | 65 | | 0.525936 |
| 3 2 | 2 1 | 66 | | -0.365097 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.011559 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.013328 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.012029 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.012936 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.025290 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037176 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.049217 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.036896 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.049432 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.023268 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.027710 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.013419 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016349 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012738 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.024246 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034603 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.044393 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.032859 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.042158 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.018656 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.022205 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.013166 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.016355 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.017620 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025890 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.032760 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.026242 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.033434 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.014104 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.019189 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.011665 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.014754 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.022392 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.015511 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.028839 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.015531 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.012261 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.020702 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.024426 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.024246 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.034603 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.044393 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.032859 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.042158 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.018656 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.022205 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.013234 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.018435 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.014699 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.016355 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.019189 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.011665 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.012053 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.013907 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.013856 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.014754 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.022392 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.015511 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | 0.028839 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.015531 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.012261 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.020702 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.024426 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.017431 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024625 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.029410 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.024026 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.028581 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.015593 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.013907 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.013856 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.011559 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.013328 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.012029 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.012936 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.013166 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.025290 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037176 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.049217 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.036896 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.049432 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.023268 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027710 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.017431 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024625 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.029410 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.024026 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.028581 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.013234 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.018435 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.014699 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.012773 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012053 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.013419 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.016349 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012738 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015593 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.017620 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025890 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.032760 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.026242 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.033434 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.014104 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.012773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9394
Printed all single excitations greater than 0.191621
Printed all double excitations greater than 0.011456
*******************************************************************************
--------------------------
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= 0.397738
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3216900201 8.7536307347
2 0.3253884408 8.8542698793
3 0.3962882523 10.7835518921
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.045712633916253
@@ 4 2 -107.042014213291495
@@ 4 3 -106.971114401730446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2669 %
Double Excitation Contribution (+/-): 0.6673 % / 2.0658 %
||T1||/||T2|| : 5.9656
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 | | 0.529006 |
| 2 3 | 2 1 | 97 | | -0.380318 |
| 3 2 | 1 1 | 65 | | 0.529007 |
| 3 2 | 2 1 | 66 | | -0.380318 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.006714 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.012428 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018602 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.024869 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.018614 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024968 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.011750 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.013968 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.006760 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008233 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.011307 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008662 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016896 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.017804 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.022226 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.012690 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.016422 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.018324 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021215 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.008029 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.009406 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009323 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.011150 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.007334 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.008572 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.008167 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012776 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.016750 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.013390 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017345 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.007404 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009974 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.007139 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.007610 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.010397 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.011476 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.007390 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.007952 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.013204 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.014718 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.006922 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.007888 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.009195 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010499 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.010690 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.012344 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.011307 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016896 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.022226 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.016422 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021215 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.009406 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011150 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.006971 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.008460 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.009746 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006739 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007720 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.007334 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.008572 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009974 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.006939 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007478 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.007139 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.007610 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.010397 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.011476 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.007390 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.007952 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.013204 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.014718 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.006923 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.007888 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.009195 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010499 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.010690 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.012344 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.007028 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011430 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.009537 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.014590 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.007243 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.011987 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012295 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014645 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006670 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.008026 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.006939 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007478 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.006714 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.012427 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018601 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.024869 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.018614 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024968 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.011750 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013968 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.008662 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.007028 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011430 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.014590 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.011987 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014645 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.006971 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.008460 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.009746 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.006739 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007720 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.006760 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008233 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.008026 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.008167 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012776 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.016750 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.013390 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.017345 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.007404 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.017804 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.009537 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.012689 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.007243 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018324 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.012295 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.008029 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009323 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9319
Printed all single excitations greater than 0.197248
Printed all double excitations greater than 0.006613
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1434 %
Double Excitation Contribution (+/-): 0.7033 % / 2.1533 %
||T1||/||T2|| : 5.8315
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 | | 0.542292 |
| 2 3 | 2 1 | 97 | | -0.373892 |
| 3 2 | 1 1 | 65 | | -0.542294 |
| 3 2 | 2 1 | 66 | | 0.373894 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.006892 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.013324 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.019562 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.025848 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.019338 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.025773 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.012090 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.014380 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.006950 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008460 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.011685 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.009257 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.017450 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.018762 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.022920 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.013370 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.016912 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.019243 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021791 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.008328 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.009633 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009750 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.011417 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.007211 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.008419 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.009118 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.013389 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.017023 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.013553 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.017309 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.007311 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009901 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.007351 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.007828 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.010696 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.011815 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.007600 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.008166 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.013579 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.015123 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.007104 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.008108 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.009429 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010765 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.010965 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.012655 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.011685 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017450 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.022920 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.016912 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021791 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.009633 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011417 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.006878 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.008348 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.009604 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007596 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.007211 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.008419 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009901 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.007100 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007182 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.007351 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.007828 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.010696 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.011815 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.007600 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.008166 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.013579 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.015123 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.007104 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.008108 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009429 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010765 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.010965 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.012655 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.007007 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.011444 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.009803 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.014483 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.007480 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.011968 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.012629 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.014443 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006828 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007887 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | -0.007100 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007182 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.006892 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.013324 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.019562 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.025848 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.019338 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.025773 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.012090 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.014380 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009257 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.007007 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011444 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.014482 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.011968 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014443 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.006878 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.008348 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.009604 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007596 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.006950 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008460 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007887 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.009118 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.013389 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.017023 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.013553 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.017309 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.007311 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.018762 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.009803 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.013370 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.007480 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.019243 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.012629 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.008328 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009749 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.197123
Printed all double excitations greater than 0.006761
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9303 %
Double Excitation Contribution (+/-): 0.8785 % / 2.1912 %
||T1||/||T2|| : 5.6193
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 | | 0.429422 |
| 2 3 | 2 1 | 97 | | 0.502196 |
| 2 3 | 4 1 | 99 | | 0.205580 |
| 3 2 | 1 1 | 65 | | 0.429482 |
| 3 2 | 2 1 | 66 | | 0.502271 |
| 3 2 | 4 1 | 68 | | 0.205610 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.010517 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.015872 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.021288 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.015213 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.020903 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.010559 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.011450 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.009678 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.023814 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014925 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.018148 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.019414 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.015672 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.013417 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.016143 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.017864 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.007662 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.008826 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.007715 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.009109 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.010010 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.011661 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.012160 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.017009 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.023131 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.017432 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.023367 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.010795 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.013233 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.007868 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | (-) 57836 | -0.007328 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | (-) 57840 | -0.007467 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.009764 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.010652 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.011714 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.012797 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.007020 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.007369 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.008413 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009039 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.010358 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.009676 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014923 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.019411 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.013415 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.017861 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.008825 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.009107 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.009296 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.010298 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.007625 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.012005 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.013598 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.007246 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.008763 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.010084 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.010009 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.011660 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.013231 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.007866 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.009765 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.010654 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.011716 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.012799 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.007021 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.007370 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.008414 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.009040 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.010360 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.011782 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.015132 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.018659 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.020604 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008530 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.015354 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.016918 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.019759 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.007192 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.008493 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.008761 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.010602 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.010516 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.015870 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.021285 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.015211 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.020900 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.010557 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.011449 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.023811 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.011780 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.015130 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.020601 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.015352 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.019756 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.008492 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.009298 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.010300 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.007626 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.012007 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.013600 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.007247 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.008764 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.010086 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | -0.008475 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | -0.008884 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.010600 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.012158 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.017007 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.023127 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.017429 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.023363 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.010794 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.018145 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.018656 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.015670 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008529 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | (-) 66671 | -0.007327 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | (-) 66675 | -0.007466 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | -0.008474 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.016141 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.016916 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | -0.008883 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.007661 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.007191 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.007714 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.008760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.196906
Printed all double excitations greater than 0.007008
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= 0.396288
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321676 8.753243
2 0.325374 8.853884
3 0.396293 10.783682
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.971109622338517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2668 %
Double Excitation Contribution (+/-): 0.6673 % / 2.0658 %
||T1||/||T2|| : 5.9655
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 | | 0.529022 |
| 2 3 | 2 1 | 97 | | -0.380298 |
| 3 2 | 1 1 | 65 | | 0.529024 |
| 3 2 | 2 1 | 66 | | -0.380299 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.006715 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.012428 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018603 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.024870 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.018615 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024969 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.011750 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.013969 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.006760 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008234 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.011308 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008664 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016898 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.017806 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.022227 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.012691 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.016423 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.018325 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021216 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.008029 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.009406 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009323 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.011151 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.007333 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.008571 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.008167 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012775 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.016749 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.013389 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017343 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.007403 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009974 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.007140 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.007610 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.010398 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.011477 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.007390 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.007953 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.013205 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.014719 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.006923 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.007889 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.009195 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010500 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.010690 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.012344 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.011308 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016898 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.022227 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.016423 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021216 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.009406 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011151 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.006970 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.008459 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.009746 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006738 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007719 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.007333 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.008571 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009974 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.006939 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007478 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.007140 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.007610 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.010398 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.011477 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.007390 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.007953 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.013205 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.014719 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.006923 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.007889 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.009195 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010500 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.010690 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.012344 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.007027 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011429 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.009536 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.014589 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.007242 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.011986 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012294 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014644 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006669 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.008025 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.006939 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007478 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.006715 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.012428 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018603 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.024870 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.018615 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024969 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.011750 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013969 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.008663 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.007027 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011429 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.014589 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.011986 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014644 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.006970 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.008459 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.009746 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.006738 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007719 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.006760 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008234 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.008025 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.008167 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012775 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.016749 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.013389 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.017343 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.007403 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.017806 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.009536 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.012690 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.007242 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018325 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.012294 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.008029 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009323 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9319
Printed all single excitations greater than 0.197248
Printed all double excitations greater than 0.006613
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1434 %
Double Excitation Contribution (+/-): 0.7033 % / 2.1533 %
||T1||/||T2|| : 5.8315
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 | | 0.542293 |
| 2 3 | 2 1 | 97 | | -0.373894 |
| 3 2 | 1 1 | 65 | | -0.542293 |
| 3 2 | 2 1 | 66 | | 0.373892 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.006892 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.013324 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.019562 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.025848 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.019338 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.025773 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.012090 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.014380 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.006950 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008460 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.011685 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.009257 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.017450 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.018762 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.022920 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.013370 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.016912 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.019243 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021791 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.008328 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.009633 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009749 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.011417 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.007211 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.008419 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.009118 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.013389 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.017023 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.013553 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.017309 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.007311 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009901 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.007351 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.007828 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.010696 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.011815 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.007600 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.008166 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.013579 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.015123 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.007104 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.008108 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.009429 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010765 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.010965 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.012655 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.011685 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017450 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.022920 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.016912 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021791 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.009633 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011417 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.006878 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.008348 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.009604 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007596 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.007211 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.008419 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009901 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.007100 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007182 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.007351 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.007828 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.010696 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.011815 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.007600 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.008166 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.013579 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.015123 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.007104 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.008108 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009429 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010765 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.010965 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.012655 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.007007 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.011444 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.009803 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.014482 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.007480 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.011968 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.012629 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.014443 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006828 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007887 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | -0.007100 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007182 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.006892 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.013324 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.019562 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.025848 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.019338 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.025773 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.012090 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.014380 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009256 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.007007 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011444 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.014483 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.011968 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014443 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.006878 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.008348 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.009604 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007596 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.006950 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008460 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007887 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.009118 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.013389 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.017023 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.013553 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.017309 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.007311 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.018762 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.009803 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.013370 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.007480 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.019243 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.012629 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.008328 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009749 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.197123
Printed all double excitations greater than 0.006761
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9322 %
Double Excitation Contribution (+/-): 0.8779 % / 2.1898 %
||T1||/||T2|| : 5.6211
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 | | 0.429439 |
| 2 3 | 2 1 | 97 | | 0.502186 |
| 2 3 | 4 1 | 99 | | 0.205595 |
| 3 2 | 1 1 | 65 | | 0.429498 |
| 3 2 | 2 1 | 66 | | 0.502261 |
| 3 2 | 4 1 | 68 | | 0.205625 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.010510 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.015865 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.021277 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.015205 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.020898 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.010557 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.011449 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.009670 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.023800 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014916 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.018140 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.019403 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.015666 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.013410 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.016141 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.017858 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.007661 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.008825 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.007715 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.009107 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.010008 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.011660 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.012155 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.017001 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.023121 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.017424 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.023360 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.010793 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.013230 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.007866 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | (-) 57836 | -0.007328 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | (-) 57840 | -0.007469 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.009758 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.010647 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.011709 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.012793 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.007018 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.007367 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.008411 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009038 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.010356 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.009669 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014914 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.019400 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.013408 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.017855 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.008824 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.009105 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.009291 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.010294 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.007622 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.012002 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.013594 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.007244 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.008760 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.010082 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.010007 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.011658 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.013228 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.007865 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.009760 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.010648 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.011711 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.012794 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.007019 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.007368 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.008412 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.009039 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.010358 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.011776 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.015123 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.018650 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.020597 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008524 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.015347 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.016912 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.019755 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.007190 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.008491 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.008758 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.010600 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.010509 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.015863 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.021274 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.015203 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.020895 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.010556 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.011448 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.023797 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.011774 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.015121 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.020594 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.015345 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.019752 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.008490 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.009292 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.010295 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.007623 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.012003 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.013596 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.007245 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.008762 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.010083 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | -0.008475 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | -0.008884 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.010599 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.012154 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.016998 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.023117 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.017421 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.023357 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.010792 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.018138 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.018647 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.015664 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008523 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | (-) 66671 | -0.007326 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | (-) 66675 | -0.007468 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | -0.008474 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.016138 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.016910 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | -0.008883 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.007660 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.007189 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.007714 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.008756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.196908
Printed all double excitations greater than 0.007006
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= 0.325374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321693 8.753723
2 0.325405 8.854708
Converged root to diff. -0.000030 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.041998128823295
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3378 %
Double Excitation Contribution (+/-): 0.6486 % / 2.0135 %
||T1||/||T2|| : 6.0468
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 | | 0.529193 |
| 2 3 | 2 1 | 97 | | -0.380418 |
| 3 2 | 1 1 | 65 | | 0.529193 |
| 3 2 | 2 1 | 66 | | -0.380417 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.006691 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.012088 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018178 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.024421 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.018305 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024733 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.011699 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.013909 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.006747 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008230 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.010919 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008390 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016415 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.017342 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.021726 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.012385 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.016077 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.018060 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.020960 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.007978 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.009357 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009262 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.011089 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.006599 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.007297 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.008536 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.007948 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012511 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.016475 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.013197 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017195 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.007376 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009932 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.006925 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.007416 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.010134 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.011218 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.007237 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.007810 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.012966 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.014492 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.006830 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.007797 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.009112 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010419 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.010634 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.012291 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.010919 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016415 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.021726 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.016077 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.020960 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.009357 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011089 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.006825 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.008320 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.009612 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006684 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007666 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.007297 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.008536 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009932 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.006857 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007437 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.006925 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.007416 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.010134 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.011218 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.007237 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.007810 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.012966 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.014492 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.006830 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.007797 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.009112 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010419 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.010634 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.012291 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.006783 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011139 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.009309 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.014294 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.007096 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.011778 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012132 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014488 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006629 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007984 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.006857 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007437 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.006691 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.006599 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.012088 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018178 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.024421 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.018305 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024733 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.011699 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013909 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.008390 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.006783 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011139 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.014294 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.011778 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014488 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.006825 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.008320 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.009612 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.006684 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007666 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.006747 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008230 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007984 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.007948 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012512 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.016475 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.013197 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.017195 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.007376 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.017342 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.009309 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.012385 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.007096 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018060 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.012132 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.007978 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009262 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9319
Printed all single excitations greater than 0.197320
Printed all double excitations greater than 0.006526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2160 %
Double Excitation Contribution (+/-): 0.6834 % / 2.1006 %
||T1||/||T2|| : 5.9093
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 | | 0.542615 |
| 2 3 | 2 1 | 97 | | -0.373931 |
| 3 2 | 1 1 | 65 | | -0.542616 |
| 3 2 | 2 1 | 66 | | 0.373932 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.006870 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.013022 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.019152 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.025395 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.019028 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.025535 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.012041 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.014323 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.006939 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008460 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.011293 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.008971 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.016965 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.018282 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.022414 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.013055 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.016562 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.018971 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021532 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.008277 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.009585 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009689 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.011357 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.006736 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.007174 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.008383 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.008956 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.013155 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.016756 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.013368 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.017160 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.007283 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009860 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.007129 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.007628 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.010422 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.011549 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.007442 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.008019 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.013334 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.014890 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.007009 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.008014 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.009345 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010684 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.010910 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.012602 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.011293 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016965 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.022414 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.016562 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021532 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.009585 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011357 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.006730 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.008206 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.009467 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007543 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.007174 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.008383 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009860 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.007029 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007142 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.007129 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.007628 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.010422 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.011549 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.007442 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.008019 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.013334 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.014890 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.007009 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.008014 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009345 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010684 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.010911 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.012602 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.006770 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.011167 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.009569 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.014194 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.007335 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.011768 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.012464 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.014288 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006785 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007846 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | -0.007029 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007142 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.006870 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.006736 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.013022 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.019152 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.025395 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.019028 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.025535 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.012041 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.014323 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.008971 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.006770 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011167 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.014194 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.011768 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014288 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.006730 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.008206 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.009467 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007543 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.006939 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008460 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007846 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.008956 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.013155 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.016756 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.013368 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.017160 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.007283 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.018282 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.009569 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.013055 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.007335 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018971 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.012464 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.008277 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009688 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.197196
Printed all double excitations greater than 0.006674
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.321693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321689 8.753606
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.045713543825499
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3408 %
Double Excitation Contribution (+/-): 0.6478 % / 2.0114 %
||T1||/||T2|| : 6.0503
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 | | 0.529209 |
| 2 3 | 2 1 | 97 | | -0.380419 |
| 3 2 | 1 1 | 65 | | 0.529208 |
| 3 2 | 2 1 | 66 | | -0.380419 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.006689 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.012072 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018154 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.024393 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.018289 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024722 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.011696 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.013906 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.006746 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008230 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.010904 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008377 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016396 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.017318 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.021703 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.012371 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.016064 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.018047 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.020948 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.007974 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.009353 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009259 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.011087 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.006600 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.007296 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.008535 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.007942 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012502 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.016464 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.013189 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017192 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.007375 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009932 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.006917 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.007408 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.010120 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.011204 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.007228 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.007802 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.012955 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.014480 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.006825 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.007790 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.009107 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010413 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.010630 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.012286 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.010904 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016396 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.021703 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.016064 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.020948 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.009353 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011087 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.006820 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.008316 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.009607 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006682 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007664 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.007296 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.008535 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009932 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.006857 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007439 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.006917 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.007408 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.010120 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.011204 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.007228 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.007802 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.012955 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.014480 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.006825 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.007790 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.009107 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010413 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.010630 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.012286 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.006778 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011131 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.009298 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.014285 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.007089 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.011772 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012126 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014484 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006627 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007984 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.006857 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007439 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.006689 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.006600 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.012072 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018154 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.024393 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.018289 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024722 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.011696 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013906 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.008377 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.006778 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011131 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.014285 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.011772 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014484 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.006820 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.008316 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.009607 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.006682 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007664 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.006746 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008230 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007984 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.007942 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012502 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.016464 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.013189 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.017192 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.007375 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.017318 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.009298 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.012371 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.007089 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018047 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.012126 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.007974 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009259 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9319
Printed all single excitations greater than 0.197323
Printed all double excitations greater than 0.006523
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9848941273
Total MP2 energy: -107.3563534566
Total CC2 energy: -107.3603494304
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2338642 | 6.36377 | 51327.258 | 92.15 |
| ^1A1 | 2 | 0.2951756 | 8.03214 | 64783.547 | 92.50 |
| ^1A1 | 3 | 0.3013239 | 8.19944 | 66132.944 | 91.47 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2330435 | 6.34144 | 51147.138 | 96.84 |
| ^3A1 | 2 | 0.2900194 | 7.89183 | 63651.911 | 97.47 |
| ^3A1 | 3 | 0.2937023 | 7.99205 | 64460.207 | 97.32 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2295810 | 6.24722 | 50387.195 | 92.13 |
| ^1B1 | 2 | 0.3007037 | 8.18256 | 65996.823 | 92.21 |
| ^1B1 | 3 | 0.3098880 | 8.43248 | 68012.547 | 92.29 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2290696 | 6.23330 | 50274.965 | 97.15 |
| ^3B1 | 2 | 0.2997072 | 8.15545 | 65778.124 | 96.97 |
| ^3B1 | 3 | 0.3079448 | 8.37960 | 67586.066 | 97.16 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2295810 | 6.24722 | 50387.195 | 92.13 |
| ^1B2 | 2 | 0.3007037 | 8.18256 | 65996.823 | 92.21 |
| ^1B2 | 3 | 0.3098880 | 8.43248 | 68012.547 | 92.29 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2290696 | 6.23330 | 50274.965 | 97.15 |
| ^3B2 | 2 | 0.2997072 | 8.15545 | 65778.124 | 96.97 |
| ^3B2 | 3 | 0.3079448 | 8.37960 | 67586.066 | 97.16 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2951758 | 8.03214 | 64783.602 | 92.22 |
| ^1A2 | 2 | 0.2963792 | 8.06489 | 65047.711 | 92.45 |
| ^1A2 | 3 | 0.3614423 | 9.83534 | 79327.410 | 91.91 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2937000 | 7.99198 | 64459.689 | 97.32 |
| ^3A2 | 2 | 0.2961163 | 8.05773 | 64990.007 | 97.19 |
| ^3A2 | 3 | 0.3607829 | 9.81740 | 79182.702 | 96.98 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.1264852325
2 ^1A1 -107.0651738700
3 ^1A1 -107.0590255647
1 ^3A1 -107.1273059192
2 ^3A1 -107.0703299819
3 ^3A1 -107.0666471134
1 ^1B1 -107.1307684735
2 ^1B1 -107.0596457783
3 ^1B1 -107.0504614612
1 ^3B1 -107.1312798317
2 ^3B1 -107.0606422420
3 ^3B1 -107.0524046545
1 ^1B2 -107.1307684735
2 ^1B2 -107.0596457783
3 ^1B2 -107.0504614612
1 ^3B2 -107.1312798317
2 ^3B2 -107.0606422420
3 ^3B2 -107.0524046545
1 ^1A2 -107.0651736169
2 ^1A2 -107.0639702505
3 ^1A2 -106.9989071523
1 ^3A2 -107.0666494755
2 ^3A2 -107.0642331657
3 ^3A2 -106.9995664892
Total SCF energy: -106.9848941273
Total RSTAR energy: -107.3603494304
Total CCSD energy: -107.3567418858
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2743227 | 7.46470 | 60206.865 | 95.41 |
| ^1A1 | 2 | 0.3255474 | 8.85859 | 71449.388 | 95.31 |
| ^1A1 | 3 | 0.3415849 | 9.29500 | 74969.226 | 95.17 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2723196 | 7.41019 | 59767.253 | 98.36 |
| ^3A1 | 2 | 0.3160146 | 8.59920 | 69357.190 | 98.63 |
| ^3A1 | 3 | 0.3220788 | 8.76421 | 70688.135 | 98.53 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2632148 | 7.16244 | 57768.968 | 95.20 |
| ^1B1 | 2 | 0.3383839 | 9.20789 | 74266.675 | 95.45 |
| ^1B1 | 3 | 0.3436782 | 9.35196 | 75428.637 | 95.35 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2605708 | 7.09049 | 57188.675 | 98.42 |
| ^3B1 | 2 | 0.3360219 | 9.14362 | 73748.275 | 98.45 |
| ^3B1 | 3 | 0.3402654 | 9.25909 | 74679.623 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2632148 | 7.16244 | 57768.968 | 95.20 |
| ^1B2 | 2 | 0.3383839 | 9.20789 | 74266.675 | 95.45 |
| ^1B2 | 3 | 0.3436782 | 9.35196 | 75428.637 | 95.35 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2605708 | 7.09049 | 57188.675 | 98.42 |
| ^3B2 | 2 | 0.3360219 | 9.14362 | 73748.275 | 98.45 |
| ^3B2 | 3 | 0.3402654 | 9.25909 | 74679.623 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3255484 | 8.85862 | 71449.623 | 95.17 |
| ^1A2 | 2 | 0.3268343 | 8.89361 | 71731.840 | 95.40 |
| ^1A2 | 3 | 0.3988051 | 10.85204 | 87527.591 | 95.32 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3220781 | 8.76419 | 70687.973 | 98.53 |
| ^3A2 | 2 | 0.3263798 | 8.88125 | 71632.094 | 98.46 |
| ^3A2 | 3 | 0.3977382 | 10.82301 | 87293.451 | 98.43 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0824192225
2 ^1A1 -107.0311945192
3 ^1A1 -107.0151569546
1 ^3A1 -107.0844222399
2 ^3A1 -107.0407272718
3 ^3A1 -107.0346630433
1 ^1B1 -107.0935270999
2 ^1B1 -107.0183580138
3 ^1B1 -107.0130637247
1 ^3B1 -107.0961711088
2 ^3B1 -107.0207200172
3 ^3B1 -107.0164764835
1 ^1B2 -107.0935270999
2 ^1B2 -107.0183580138
3 ^1B2 -107.0130637247
1 ^3B2 -107.0961711088
2 ^3B2 -107.0207200172
3 ^3B2 -107.0164764835
1 ^1A2 -107.0311934447
2 ^1A2 -107.0299075712
3 ^1A2 -106.9579368326
1 ^3A2 -107.0346637802
2 ^3A2 -107.0303620474
3 ^3A2 -106.9590036557
Total SCF energy: -106.9848941273
Total RSTAR energy: -107.3567418858
Total CC3 energy: -107.3674026541
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2694815 | 7.33297 | 59144.357 | 91.27 |
| ^1A1 | 2 | 0.3243232 | 8.82528 | 71180.723 | 92.09 |
| ^1A1 | 3 | 0.3375246 | 9.18451 | 74078.086 | 90.79 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2680026 | 7.29272 | 58819.777 | 96.53 |
| ^3A1 | 2 | 0.3165961 | 8.61502 | 69484.808 | 97.52 |
| ^3A1 | 3 | 0.3216870 | 8.75355 | 70602.140 | 97.34 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2605251 | 7.08925 | 57178.650 | 91.48 |
| ^1B1 | 2 | 0.3351502 | 9.11990 | 73556.959 | 91.62 |
| ^1B1 | 3 | 0.3422059 | 9.31190 | 75105.506 | 91.79 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2588022 | 7.04237 | 56800.526 | 96.99 |
| ^3B1 | 2 | 0.3334200 | 9.07282 | 73177.237 | 96.89 |
| ^3B1 | 3 | 0.3393386 | 9.23387 | 74476.217 | 97.09 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2605251 | 7.08925 | 57178.650 | 91.48 |
| ^1B2 | 2 | 0.3351502 | 9.11990 | 73556.959 | 91.62 |
| ^1B2 | 3 | 0.3422059 | 9.31190 | 75105.506 | 91.79 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2588022 | 7.04237 | 56800.526 | 96.99 |
| ^3B2 | 2 | 0.3334200 | 9.07282 | 73177.237 | 96.89 |
| ^3B2 | 3 | 0.3393386 | 9.23387 | 74476.217 | 97.09 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3243244 | 8.82531 | 71180.970 | 91.80 |
| ^1A2 | 2 | 0.3256703 | 8.86194 | 71476.375 | 92.00 |
| ^1A2 | 3 | 0.3971106 | 10.80593 | 87155.703 | 91.57 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3216891 | 8.75361 | 70602.598 | 97.34 |
| ^3A2 | 2 | 0.3254045 | 8.85471 | 71418.038 | 97.22 |
| ^3A2 | 3 | 0.3962930 | 10.78368 | 86976.266 | 96.93 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0979211317
2 ^1A1 -107.0430794157
3 ^1A1 -107.0298780567
1 ^3A1 -107.0994000285
2 ^3A1 -107.0508065688
3 ^3A1 -107.0457156309
1 ^1B1 -107.1068775511
2 ^1B1 -107.0322524842
3 ^1B1 -107.0251967870
1 ^3B1 -107.1086004132
2 ^3B1 -107.0339826285
3 ^3B1 -107.0280640370
1 ^1B2 -107.1068775511
2 ^1B2 -107.0322524842
3 ^1B2 -107.0251967870
1 ^3B2 -107.1086004132
2 ^3B2 -107.0339826285
3 ^3B2 -107.0280640370
1 ^1A2 -107.0430782876
2 ^1A2 -107.0417323234
3 ^1A2 -106.9702920461
1 ^3A2 -107.0457135438
2 ^3A2 -107.0419981288
3 ^3A2 -106.9711096223
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 54284.107 17100.969
Date and time (Linux) : Thu Jan 23 03:09:19 2020
Host name : nazare087.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 15 hours 4 minutes 52 seconds
Total wall time used in DALTON: 4 hours 45 minutes 4 seconds
Date and time (Linux) : Thu Jan 23 03:09:19 2020
Host name : nazare087.cluster
Reference in New Issue Copy Permalink