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BSE-PES/Data/diatomics/LIF/QZ-FC/lif_lif-31.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 22:05:00 2020
Host name : nazare072.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 3.100
*******************************************************************
*********** 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 0.83606037 Isotope 1
3 : 0.00000000 0.00000000 -2.26393963 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 12.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.2639396330
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8360603670
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 : 1.640449 0.000000
Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.640449
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 13.788553 0.000000 1.000000 0.000000
IC 13.788553 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 36652.07 MHz ( 1.222581 cm-1)
@ Nuclear repulsion energy : 8.709677419355 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 0.73272440 1.86239955 6.21229620
Time used in DERHAM is 0.11 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.16 seconds
Total CPU time used in HERMIT: 4.45 seconds
Total wall time used in HERMIT: 1.13 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383075 -2.492828 -1.599431 -0.723491 -0.182350
-0.108024
Huckel EWMO eigenvalues for symmetry : 2
-0.735488 -0.124512
Huckel EWMO eigenvalues for symmetry : 3
-0.735488 -0.124512
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 22:05:02 2020
Host name : nazare072.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.18 seconds
WALL time used in FORMSUP is 0.60 seconds
@ 1 -106.881078674 1.82D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.975015
@ MULPOP Li 0.90; F -0.90;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.962349879 9.38D-01 -8.13D-02 4 1 1 0
Virial theorem: -V/T = 2.015947
@ MULPOP Li 0.58; F -0.58;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -106.988141968 7.67D-02 -2.58D-02 4 1 1 0
Virial theorem: -V/T = 2.001281
@ MULPOP Li 0.58; F -0.58;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.988820154 2.33D-02 -6.78D-04 4 1 1 0
Virial theorem: -V/T = 2.000461
@ MULPOP Li 0.57; F -0.57;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -106.988886314 3.78D-03 -6.62D-05 4 1 1 0
Virial theorem: -V/T = 2.000660
@ MULPOP Li 0.57; F -0.57;
-----------------------------------------------------------------------------
@ 6 -106.988890147 7.21D-04 -3.83D-06 4 1 1 0
Virial theorem: -V/T = 2.000656
@ MULPOP Li 0.57; F -0.57;
-----------------------------------------------------------------------------
@ 7 -106.988890278 1.43D-04 -1.32D-07 4 1 1 0
Virial theorem: -V/T = 2.000656
@ MULPOP Li 0.57; F -0.57;
-----------------------------------------------------------------------------
@ 8 -106.988890280 2.66D-05 -1.84D-09 4 1 1 0
Virial theorem: -V/T = 2.000658
@ MULPOP Li 0.57; F -0.57;
-----------------------------------------------------------------------------
@ 9 -106.988890280 4.35D-06 -1.11D-10 4 1 1 0
Virial theorem: -V/T = 2.000658
@ MULPOP Li 0.57; F -0.57;
-----------------------------------------------------------------------------
@ 10 -106.988890280 7.27D-07 -3.87D-12 4 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.988890280451 7.27D-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 -26.10570515 -2.44373081 -1.36841558 -0.48944082 -0.01004728
0.04969099 0.05346545 0.13290206 0.16519395 0.17982802
0.22597536 0.34006683 0.41540838 0.45238803 0.48143952
0.50471615 0.62662090 0.69961935 0.79388099 0.85423267
0.98847523 1.13577535 1.22108695 1.23469518
2 B1 -0.46718737 0.03069350 0.10344134 0.20005723 0.28313694
0.45745832 0.48385564 0.58980074 0.65342492 0.91936927
1.01280784 1.23956445 1.34148843 1.35150550 1.45315817
1.49390339 1.96357076 2.44381035 2.81105849 4.28418666
4.74117603
3 B2 -0.46718737 0.03069350 0.10344134 0.20005723 0.28313694
0.45745832 0.48385564 0.58980074 0.65342492 0.91936927
1.01280784 1.23956445 1.34148843 1.35150550 1.45315817
1.49390339 1.96357076 2.44381035 2.81105849 4.28418666
4.74117603
4 A2 0.16519395 0.45238803 0.50471615 0.98847523 1.22108695
1.23469518 1.33844135 1.96785922 2.11233272 4.83715160
5.71312588 12.14146602 12.14415613 15.21114465 15.51660024
31.73704964
E(LUMO) : -0.01004728 au (symmetry 1)
- E(HOMO) : -0.46718737 au (symmetry 3)
------------------------------------------
gap : 0.45714010 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.352 0.891
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.988890280451
@ Nuclear repulsion: 8.709677419355
@ Electronic energy: -115.698567699806
@ Final gradient norm: 0.000000726958
Date and time (Linux) : Wed Jan 22 22:05:02 2020
Host name : nazare072.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 -1.0042 -0.0298 0.0108 -0.0053 -0.0358 0.0491
2 Li :s -0.0000 -0.0142 0.0418 -0.1310 -0.1247 0.0682 0.0279
3 Li :s -0.0002 -0.0293 0.0502 -0.2808 -7.7853 -19.8828 30.8064
4 Li :s -0.0001 0.0011 0.0309 0.2140 13.7614 35.8439 -54.6812
5 Li :s 0.0000 -0.0002 -0.0012 -0.0073 -2.1615 -3.4351 5.8403
6 Li :pz -0.0000 0.0240 0.0202 -0.0644 0.0259 -0.0276 0.0194
7 Li :pz -0.0002 -0.0410 0.0287 -0.0928 0.1323 0.3658 0.2103
8 Li :pz 0.0000 -0.0034 0.0041 0.0220 0.0714 -1.2316 -0.2008
9 Li :pz -0.0000 0.0008 -0.0005 0.0021 0.4002 1.3297 0.6571
10 Li :dxx -0.0000 0.0006 -0.0026 0.0051 0.0272 0.0730 -0.0208
11 Li :dyy -0.0000 0.0006 -0.0026 0.0051 0.0272 0.0730 -0.0208
12 Li :dzz 0.0000 0.0027 0.0057 -0.0114 -0.0051 -0.0186 -0.1371
13 Li :dxx 0.0001 0.0063 -0.0116 0.0288 -0.1300 -0.3635 0.1193
14 Li :dyy 0.0001 0.0063 -0.0116 0.0288 -0.1300 -0.3635 0.1193
15 Li :dzz -0.0002 0.0086 0.0002 -0.0153 0.0240 0.1409 0.6690
16 Li :dxx 0.0000 0.0002 -0.0049 -0.0296 -1.4903 -3.8587 6.0673
17 Li :dyy 0.0000 0.0002 -0.0049 -0.0296 -1.4903 -3.8587 6.0673
18 Li :dzz 0.0000 -0.0000 -0.0020 -0.0032 -1.5644 -4.0311 5.7988
19 Li :fxxz -0.0000 0.0026 -0.0014 0.0082 -0.0016 -0.0177 -0.0056
20 Li :fyyz -0.0000 0.0026 -0.0014 0.0082 -0.0016 -0.0177 -0.0056
21 Li :fzzz 0.0000 0.0037 0.0036 -0.0054 -0.0008 -0.0100 -0.0016
22 Li :fxxz 0.0000 0.0037 -0.0015 -0.0003 0.0030 0.0185 0.0064
23 Li :fyyz 0.0000 0.0037 -0.0015 -0.0003 0.0030 0.0185 0.0064
24 Li :fzzz -0.0000 0.0036 0.0005 0.0074 0.0054 0.0438 0.0153
25 Li :g500 -0.0000 -0.0003 0.0004 -0.0014 0.0064 0.0181 0.0032
26 Li :g500 -0.0000 -0.0005 0.0008 -0.0027 0.0128 0.0362 0.0064
27 Li :g500 0.0000 -0.0008 -0.0001 0.0016 0.0018 0.0040 -0.0338
28 Li :g500 -0.0000 -0.0003 0.0004 -0.0014 0.0064 0.0181 0.0032
29 Li :g500 0.0000 -0.0008 -0.0001 0.0016 0.0018 0.0040 -0.0338
30 Li :g500 0.0000 -0.0003 0.0009 0.0009 -0.0045 -0.0113 -0.0355
31 F :s -1.0018 0.0003 -0.0084 -0.0002 -0.0002 -0.0023 -0.0006
32 F :s -0.0069 -0.0177 0.9387 0.0608 0.0206 -0.0476 -0.0276
33 F :s -0.0001 0.0006 0.0090 0.0070 0.0044 0.0285 0.0074
34 F :s 0.0025 0.0003 -0.0123 -0.0033 0.0149 0.0681 0.0274
35 F :s 0.0036 -0.0056 -0.0280 0.0488 -0.0682 -0.4867 -0.1869
36 F :pz 0.0020 0.0112 -0.0244 0.9201 -0.0255 0.0194 -0.0197
37 F :pz -0.0011 -0.0024 0.0021 0.0013 0.0066 0.0288 0.0104
38 F :pz -0.0010 0.0080 -0.0082 -0.0468 -0.0291 -0.1333 -0.0455
39 F :pz -0.0006 -0.0000 0.0126 0.0414 0.0255 0.1575 0.0585
46 F :dxx -0.0003 0.0005 0.0067 0.0040 0.0053 0.0338 0.0111
47 F :dyy -0.0003 0.0005 0.0067 0.0040 0.0053 0.0338 0.0111
48 F :dzz -0.0003 -0.0014 0.0094 -0.0021 0.0052 0.0307 0.0100
52 F :fxxz 0.0000 -0.0009 0.0009 0.0047 0.0028 0.0130 0.0047
53 F :fyyz 0.0000 -0.0009 0.0009 0.0047 0.0028 0.0130 0.0047
54 F :fzzz 0.0000 -0.0005 0.0002 0.0059 0.0030 0.0141 0.0047
Orbital 8 9 10 11 12 13 14
1 Li :s -0.0509 -0.0000 0.0797 -0.0327 -0.0494 -0.0257 0.0000
2 Li :s -0.0706 -0.0000 0.3239 -0.1140 -0.0184 0.2042 0.0000
3 Li :s -27.9249 0.0000 59.5179 9.0917 -47.4455 -51.0586 -0.0000
4 Li :s 48.9339 -0.0000-102.2397 -13.7337 81.9578 91.1613 0.0000
5 Li :s -3.7308 0.0000 6.6117 1.0559 -4.2138 -4.2932 -0.0000
6 Li :pz 0.0188 0.0000 -0.0413 -0.0116 -0.0895 -0.0049 -0.0000
7 Li :pz -0.0224 -0.0000 -0.7984 2.8359 -0.7401 2.3273 0.0000
8 Li :pz 1.5861 -0.0000 1.2797 -2.2592 1.5740 -1.0782 0.0000
9 Li :pz -0.8933 0.0000 -0.5299 0.7625 -0.5040 0.3008 -0.0000
10 Li :dxx 0.1588 0.3986 -0.0370 0.2585 0.1363 -0.3736 -0.8441
11 Li :dyy 0.1588 -0.3986 -0.0370 0.2585 0.1363 -0.3736 0.8441
12 Li :dzz -0.1591 0.0000 -0.1206 -0.3320 -0.4781 0.3725 -0.0000
13 Li :dxx -0.7405 -1.7879 0.2518 -1.2917 -0.7585 1.5284 3.9067
14 Li :dyy -0.7405 1.7879 0.2518 -1.2917 -0.7585 1.5284 -3.9067
15 Li :dzz 0.8467 -0.0000 0.6188 2.6344 2.4830 -0.8052 0.0000
16 Li :dxx -5.2495 0.8989 11.9661 1.9553 -9.8148 -11.7440 -0.8365
17 Li :dyy -5.2495 -0.8989 11.9661 1.9553 -9.8148 -11.7440 0.8365
18 Li :dzz -6.1606 0.0000 11.7041 0.4765 -10.6309 -11.0826 -0.0000
19 Li :fxxz 0.0145 0.0153 0.0259 -0.0664 0.0273 -0.0359 0.0761
20 Li :fyyz 0.0145 -0.0153 0.0259 -0.0664 0.0273 -0.0359 -0.0761
21 Li :fzzz 0.0315 -0.0000 0.0276 0.0519 0.0550 0.0420 0.0000
22 Li :fxxz -0.0976 -0.0475 -0.0713 -0.1666 -0.1667 -0.2313 -0.2915
23 Li :fyyz -0.0976 0.0475 -0.0713 -0.1666 -0.1667 -0.2313 0.2915
24 Li :fzzz -0.0613 0.0000 -0.0838 0.1703 -0.1602 0.2878 -0.0000
25 Li :g500 0.0442 0.1362 0.0056 0.0880 0.0396 -0.1389 -0.2944
26 Li :g500 0.0883 0.0000 0.0113 0.1759 0.0793 -0.2779 -0.0000
27 Li :g500 -0.0285 0.1357 -0.0220 -0.0725 -0.1538 -0.0588 -0.2899
28 Li :g500 0.0442 -0.1362 0.0056 0.0880 0.0396 -0.1389 0.2944
29 Li :g500 -0.0285 -0.1357 -0.0220 -0.0725 -0.1538 -0.0588 0.2899
30 Li :g500 -0.0673 -0.0000 -0.0275 -0.1084 -0.1908 0.1384 0.0000
31 F :s 0.0010 -0.0000 0.0031 -0.0100 0.0035 -0.0181 0.0000
32 F :s -0.0571 -0.0000 -0.0040 0.0921 0.1289 -0.1244 0.0000
33 F :s -0.0096 0.0000 -0.0389 0.1566 -0.0235 0.2236 -0.0000
34 F :s 0.0715 -0.0000 -0.0590 0.5683 0.0976 0.5197 0.0000
35 F :s -0.3694 0.0000 0.4157 -3.8691 -0.2000 -4.3545 -0.0000
36 F :pz 0.0622 0.0000 0.0626 0.0721 -0.1168 0.0656 -0.0000
37 F :pz -0.0008 -0.0000 -0.0390 0.0715 0.0020 -0.0049 0.0000
38 F :pz -0.0056 -0.0000 0.1734 -0.3537 -0.0202 0.0056 -0.0000
39 F :pz 0.1748 -0.0000 -0.1113 1.3356 0.1585 1.1014 0.0000
43 F :dxx 0.0001 0.0003 -0.0027 0.0129 -0.0011 0.0170 0.0000
44 F :dyy 0.0001 -0.0003 -0.0027 0.0129 -0.0011 0.0170 -0.0000
45 F :dzz -0.0017 0.0000 -0.0031 0.0087 -0.0033 0.0158 -0.0000
46 F :dxx 0.0129 0.0023 -0.0357 0.2193 0.0049 0.2550 0.0041
47 F :dyy 0.0129 -0.0023 -0.0357 0.2193 0.0049 0.2550 -0.0041
48 F :dzz -0.0089 -0.0000 -0.0421 0.1682 -0.0280 0.2363 -0.0000
52 F :fxxz 0.0002 0.0003 -0.0167 0.0367 0.0014 0.0013 0.0004
53 F :fyyz 0.0002 -0.0003 -0.0167 0.0367 0.0014 0.0013 -0.0004
54 F :fzzz 0.0018 0.0000 -0.0175 0.0392 0.0037 0.0005 0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.0227 -0.0139 0.0631 -0.0222 0.1052 -0.0274 -0.0000
2 Li :px -0.0470 -0.1653 -0.3193 0.1367 1.6506 -0.1593 0.0000
3 Li :px -0.0344 0.5181 2.0942 -0.8742 -2.6886 0.1829 -0.0000
4 Li :px 0.0039 -1.2589 -1.2879 0.3410 0.9294 -0.0520 0.0000
5 Li :dxz -0.0210 0.1135 -0.1842 -0.8517 0.2837 1.3586 -0.0000
6 Li :dxz 0.0212 -0.4906 0.7813 3.8299 -1.4179 -6.2440 0.0000
7 Li :dxz -0.0367 0.2571 -0.5352 -1.7920 0.3747 1.4151 -0.0000
8 Li :fxxx 0.0012 0.0094 0.0299 -0.0039 -0.0763 0.0454 -0.0812
9 Li :fxyy 0.0012 0.0094 0.0299 -0.0039 -0.0763 0.0454 0.2436
10 Li :fxzz -0.0057 0.0108 0.0271 -0.0597 -0.0747 -0.1493 -0.0000
11 Li :fxxx 0.0019 -0.0241 -0.0661 0.0071 0.1967 -0.1505 0.2625
12 Li :fxyy 0.0019 -0.0241 -0.0661 0.0071 0.1967 -0.1505 -0.7875
13 Li :fxzz -0.0042 -0.0222 -0.0601 0.1382 0.1873 0.6106 0.0000
14 Li :g500 -0.0016 0.0382 -0.0605 -0.2910 0.1012 0.4755 -0.0073
15 Li :g500 -0.0016 0.0382 -0.0605 -0.2910 0.1012 0.4755 0.0219
16 Li :g500 -0.0042 0.0390 -0.0606 -0.2957 0.1019 0.4795 -0.0000
17 F :px -0.9200 0.0576 -0.0854 0.1837 -0.0945 0.0329 0.0000
18 F :px 0.0058 -0.0001 0.0003 0.0322 -0.0066 -0.0272 0.0000
19 F :px 0.0120 0.0012 0.0002 -0.1689 0.0281 0.1049 -0.0000
20 F :px -0.0569 0.0070 -0.0145 0.1308 -0.0542 -0.2167 -0.0000
23 F :dxz 0.0089 0.0033 -0.0019 -0.0248 -0.0106 0.0060 0.0000
27 F :fxxx -0.0017 -0.0002 0.0001 0.0185 -0.0034 -0.0121 0.0001
28 F :fxyy -0.0017 -0.0002 0.0001 0.0185 -0.0034 -0.0121 -0.0002
29 F :fxzz -0.0032 -0.0002 -0.0005 0.0201 -0.0013 -0.0036 0.0000
Orbital 8 9 10 11
1 Li :px 0.0901 0.3291 0.0046 -0.0563
2 Li :px 0.5238 -0.2793 -0.7943 0.1078
3 Li :px 0.1858 2.3683 -0.0684 -0.0252
4 Li :px -0.0588 -0.6406 0.0238 -0.0008
5 Li :dxz -1.5174 0.0966 -0.8550 -2.9452
6 Li :dxz 7.0158 -0.7593 2.3215 11.2951
7 Li :dxz -0.9484 0.1095 -0.8502 -1.1651
8 Li :fxxx 0.0794 0.1628 0.0295 -0.0320
9 Li :fxyy 0.0794 0.1628 0.0295 -0.0320
10 Li :fxzz -0.2485 0.2323 -0.1375 0.2422
11 Li :fxxx -0.2542 -0.4485 0.0845 0.0233
12 Li :fxyy -0.2542 -0.4485 0.0845 0.0233
13 Li :fxzz 0.8760 -0.6475 -0.5843 0.1649
14 Li :g500 -0.5118 0.0406 -0.2883 -1.0152
15 Li :g500 -0.5118 0.0406 -0.2883 -1.0152
16 Li :g500 -0.5198 0.0464 -0.3560 -1.0136
17 F :px -0.2906 0.0445 -0.3375 0.2564
18 F :px -0.1899 0.0407 0.8412 -0.4635
19 F :px 0.7968 -0.1608 -3.8093 2.0811
20 F :px -1.1579 0.2400 3.3768 -1.5656
23 F :dxz -0.0420 0.0147 -0.0952 0.0397
24 F :fxxx -0.0020 0.0000 0.0163 -0.0083
25 F :fxyy -0.0020 0.0000 0.0163 -0.0083
26 F :fxzz -0.0036 0.0011 0.0147 -0.0067
27 F :fxxx -0.0800 0.0159 0.3859 -0.2060
28 F :fxyy -0.0800 0.0159 0.3859 -0.2060
29 F :fxzz -0.0730 0.0131 0.3923 -0.2179
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.0227 -0.0139 0.0631 -0.0222 0.1052 -0.0274 -0.0000
2 Li :py -0.0470 -0.1653 -0.3193 0.1367 1.6506 -0.1593 0.0000
3 Li :py -0.0344 0.5181 2.0942 -0.8742 -2.6886 0.1829 -0.0000
4 Li :py 0.0039 -1.2589 -1.2879 0.3410 0.9294 -0.0520 -0.0000
5 Li :dyz -0.0210 0.1135 -0.1842 -0.8517 0.2837 1.3586 -0.0000
6 Li :dyz 0.0212 -0.4906 0.7813 3.8299 -1.4179 -6.2440 0.0000
7 Li :dyz -0.0367 0.2571 -0.5352 -1.7920 0.3747 1.4151 -0.0000
8 Li :fxxy 0.0012 0.0094 0.0299 -0.0039 -0.0763 0.0454 0.2436
9 Li :fyyy 0.0012 0.0094 0.0299 -0.0039 -0.0763 0.0454 -0.0812
10 Li :fyzz -0.0057 0.0108 0.0271 -0.0597 -0.0747 -0.1493 -0.0000
11 Li :fxxy 0.0019 -0.0241 -0.0661 0.0071 0.1967 -0.1505 -0.7875
12 Li :fyyy 0.0019 -0.0241 -0.0661 0.0071 0.1967 -0.1505 0.2625
13 Li :fyzz -0.0042 -0.0222 -0.0601 0.1382 0.1873 0.6106 0.0000
14 Li :g500 -0.0016 0.0382 -0.0605 -0.2910 0.1012 0.4755 0.0219
15 Li :g500 -0.0016 0.0382 -0.0605 -0.2910 0.1012 0.4755 -0.0073
16 Li :g500 -0.0042 0.0390 -0.0606 -0.2957 0.1019 0.4795 -0.0000
17 F :py -0.9200 0.0576 -0.0854 0.1837 -0.0945 0.0329 -0.0000
18 F :py 0.0058 -0.0001 0.0003 0.0322 -0.0066 -0.0272 -0.0000
19 F :py 0.0120 0.0012 0.0002 -0.1689 0.0281 0.1049 0.0000
20 F :py -0.0569 0.0070 -0.0145 0.1308 -0.0542 -0.2167 -0.0000
23 F :dyz 0.0089 0.0033 -0.0019 -0.0248 -0.0106 0.0060 0.0000
27 F :fxxy -0.0017 -0.0002 0.0001 0.0185 -0.0034 -0.0121 -0.0002
28 F :fyyy -0.0017 -0.0002 0.0001 0.0185 -0.0034 -0.0121 0.0001
29 F :fyzz -0.0032 -0.0002 -0.0005 0.0201 -0.0013 -0.0036 -0.0000
Orbital 8 9 10 11
1 Li :py 0.0901 0.3291 0.0046 -0.0563
2 Li :py 0.5238 -0.2793 -0.7943 0.1078
3 Li :py 0.1858 2.3683 -0.0684 -0.0252
4 Li :py -0.0588 -0.6406 0.0238 -0.0008
5 Li :dyz -1.5174 0.0966 -0.8550 -2.9452
6 Li :dyz 7.0158 -0.7593 2.3215 11.2951
7 Li :dyz -0.9484 0.1095 -0.8502 -1.1651
8 Li :fxxy 0.0794 0.1628 0.0295 -0.0320
9 Li :fyyy 0.0794 0.1628 0.0295 -0.0320
10 Li :fyzz -0.2485 0.2323 -0.1375 0.2422
11 Li :fxxy -0.2542 -0.4485 0.0845 0.0233
12 Li :fyyy -0.2542 -0.4485 0.0845 0.0233
13 Li :fyzz 0.8760 -0.6475 -0.5843 0.1649
14 Li :g500 -0.5118 0.0406 -0.2883 -1.0152
15 Li :g500 -0.5118 0.0406 -0.2883 -1.0152
16 Li :g500 -0.5198 0.0464 -0.3560 -1.0136
17 F :py -0.2906 0.0445 -0.3375 0.2564
18 F :py -0.1899 0.0407 0.8412 -0.4635
19 F :py 0.7968 -0.1608 -3.8093 2.0811
20 F :py -1.1579 0.2400 3.3768 -1.5656
23 F :dyz -0.0420 0.0147 -0.0952 0.0397
24 F :fxxy -0.0020 0.0000 0.0163 -0.0083
25 F :fyyy -0.0020 0.0000 0.0163 -0.0083
26 F :fyzz -0.0036 0.0011 0.0147 -0.0067
27 F :fxxy -0.0800 0.0159 0.3859 -0.2060
28 F :fyyy -0.0800 0.0159 0.3859 -0.2060
29 F :fyzz -0.0730 0.0131 0.3923 -0.2179
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy 0.7972 -1.6883 0.7872 3.0962 0.0914 -0.0000 -0.2497
2 Li :dxy -3.5757 7.8134 -3.7213 -11.5273 -0.3522 0.0000 0.9222
3 Li :dxy 1.7979 -1.6730 0.7245 1.4483 0.0405 -0.0000 -0.0982
4 Li :fxyz 0.0307 0.1522 0.3629 -0.1509 0.2402 -0.0000 -1.5451
5 Li :fxyz -0.0951 -0.5829 -1.1384 0.0822 -0.1879 0.0000 1.0219
6 Li :g500 0.2724 -0.5889 0.2733 1.0741 0.1406 -0.2887 -0.0779
7 Li :g500 0.2724 -0.5889 0.2733 1.0741 0.1406 0.2887 -0.0779
8 Li :g500 0.2715 -0.5797 0.3029 1.0860 -0.6069 -0.0000 -0.1482
10 F :dxy 0.0006 0.0001 -0.0049 0.0007 -0.0030 0.0000 -0.0120
11 F :dxy 0.0047 0.0082 -0.0041 0.0040 -0.0237 -0.0000 -0.1124
13 F :fxyz 0.0007 0.0008 0.0074 0.0002 -0.0306 -0.0000 -0.0107
Orbital 8 9 10
1 Li :dxy -0.8218 -0.0958 0.1526
2 Li :dxy 9.9193 0.5350 -0.4062
3 Li :dxy -0.9590 -0.0406 0.0405
4 Li :fxyz 0.0174 -0.4305 0.2647
5 Li :fxyz -0.0085 -0.0090 -0.1457
6 Li :g500 -1.0964 -0.0192 0.0256
7 Li :g500 -1.0964 -0.0192 0.0256
8 Li :g500 -1.0876 -0.4487 0.1317
9 F :dxy -0.0009 0.0016 -0.0295
10 F :dxy -0.0034 0.1250 -0.0276
11 F :dxy -0.0271 1.2521 -0.0122
12 F :fxyz 0.0010 -0.0002 -0.0929
13 F :fxyz -0.0075 0.0098 1.0525
14 F :g500 0.0004 -0.0274 -0.0201
15 F :g500 0.0004 -0.0274 -0.0201
16 F :g500 0.0007 -0.0268 -0.0211
Total CPU time used in SIRIUS : 2.45 seconds
Total wall time used in SIRIUS : 0.92 seconds
Date and time (Linux) : Wed Jan 22 22:05:02 2020
Host name : nazare072.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1057
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4437
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 174
Number of t2 amplitudes : 37780
Total number of amplitudes in ccsd : 37954
Iter. 1: Coupled cluster MP2 energy : -107.2973067071611695
Iter. 1: Coupled cluster CC2 energy : -107.2971267099287189
Iter. 2: Coupled cluster CC2 energy : -107.3005270123738626
Iter. 3: Coupled cluster CC2 energy : -107.3018013523941079
Iter. 4: Coupled cluster CC2 energy : -107.3017021038516106
Iter. 5: Coupled cluster CC2 energy : -107.3016837552698206
Iter. 6: Coupled cluster CC2 energy : -107.3017245614297224
Iter. 7: Coupled cluster CC2 energy : -107.3017311552241040
Iter. 8: Coupled cluster CC2 energy : -107.3017281783609604
Iter. 9: Coupled cluster CC2 energy : -107.3017280433167855
Iter. 10: Coupled cluster CC2 energy : -107.3017277982168167
Iter. 11: Coupled cluster CC2 energy : -107.3017276940571492
Iter. 12: Coupled cluster CC2 energy : -107.3017277340651532
Iter. 13: Coupled cluster CC2 energy : -107.3017277425761620
CC2 energy converged to within 0.10D-07 is -107.301727742576
Final 2-norm of the CC vector function: 1.12914652D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9888902805
Total MP2 energy: -107.2973067072
Total CC2 energy: -107.3017277426
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 37954
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no.144
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2136705336 5.8142709828
2 0.2622860837 7.1371673974
3 0.2668399153 7.2610834569
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.088057209025223
@@ 1 2 -107.039441658842080
@@ 1 3 -107.034887827309475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6115 %
Double Excitation Contribution : 8.3885 %
||T1||/||T2|| : 3.3047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.836290 |
| 1 1 | 2 2 | 58 | | -0.407625 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | -0.060859 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.075567 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.063212 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.075567 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.063212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.191428
Printed all double excitations greater than 0.057926
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8452 %
Double Excitation Contribution : 8.1548 %
||T1||/||T2|| : 3.3560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.572250 |
| 2 2 | 2 1 | 114 | | -0.321105 |
| 3 3 | 1 1 | 144 | | -0.572250 |
| 3 3 | 2 1 | 145 | | 0.321105 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.065943 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.065943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9327
Printed all single excitations greater than 0.191672
Printed all double excitations greater than 0.057113
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7187 %
Double Excitation Contribution : 9.2813 %
||T1||/||T2|| : 3.1264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.592276 |
| 2 2 | 2 1 | 114 | | -0.295928 |
| 3 3 | 1 1 | 144 | | 0.592276 |
| 3 3 | 2 1 | 145 | | -0.295928 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.067056 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.067056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.190493
Printed all double excitations greater than 0.060930
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 75734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no.144
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2125682359 5.7842759384
2 0.2583593112 7.0303144813
3 0.2613595308 7.1119546090
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.089159506659456
@@ 1 2 -107.043368431374873
@@ 1 3 -107.040368211794799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7090 %
Double Excitation Contribution (+/-): 1.1933 % / 2.0977 %
||T1||/||T2|| : 5.4209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.851534 |
| 1 1 | 2 2 | 58 | | -0.422556 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.038384 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.038384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.196681
Printed all double excitations greater than 0.036282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1783 %
Double Excitation Contribution (+/-): 1.1349 % / 1.6867 %
||T1||/||T2|| : 5.8686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.570150 |
| 2 2 | 2 1 | 114 | | -0.339788 |
| 3 3 | 1 1 | 144 | | 0.570150 |
| 3 3 | 2 1 | 145 | | -0.339788 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | 0.007782 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | -0.008480 |
| 2 1 2 1 | 1 23 1 1 | 113 23 | (+) 6351 | 0.007041 |
| 2 1 2 1 | 1 23 1 1 | 113 23 | (-) 6351 | -0.008186 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | 0.007777 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.009373 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.009794 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.008602 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.009050 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.008378 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.009078 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | -0.011994 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.012515 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.007014 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.007345 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.016791 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.017825 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.008974 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.009513 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.010017 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.010486 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | 0.006774 |
| 2 1 2 1 | 1 15 1 2 | 113 71 | (-) 6399 | 0.006870 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.012096 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.013024 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.007073 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.007583 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.014351 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.015187 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.008364 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.008798 |
| 2 1 2 1 | 1 28 1 2 | 113 84 | (+) 6412 | -0.006777 |
| 2 1 2 1 | 1 28 1 2 | 113 84 | (-) 6412 | 0.007121 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | 0.007782 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.008480 |
| 3 1 3 1 | 1 23 1 1 | 144 23 | (+) 10319 | 0.007041 |
| 3 1 3 1 | 1 23 1 1 | 144 23 | (-) 10319 | -0.008186 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | 0.007777 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.009373 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.009794 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.008602 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.009050 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.008378 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.009078 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.011994 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.012515 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.007014 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.007345 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.016791 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.017825 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.008974 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.009513 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.010017 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.010486 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.006774 |
| 3 1 3 1 | 1 15 1 2 | 144 71 | (-) 10367 | 0.006870 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.012096 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.013024 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.007073 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.007583 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.014351 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.015187 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.008364 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.008798 |
| 3 1 3 1 | 1 28 1 2 | 144 84 | (+) 10380 | -0.006777 |
| 3 1 3 1 | 1 28 1 2 | 144 84 | (-) 10380 | 0.007121 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.010951 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.026987 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.012420 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.023984 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.017644 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.011712 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.008115 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.007418 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.012233 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.013589 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.009187 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.006993 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.025492 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.022241 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.009502 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.026081 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.023431 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.012727 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.010720 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.019208 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.020885 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.013927 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.015385 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.008975 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.010129 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.007241 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.022241 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.009502 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.017525 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.015210 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.010593 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.009311 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.010779 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.011766 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | -0.006899 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.007928 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.026081 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.023431 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.015210 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.010593 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.009324 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.012727 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.010720 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.009311 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.019208 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.020885 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.010779 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.011766 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.013927 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.015385 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | -0.006899 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.007928 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.008975 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.010129 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | 0.007241 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.010951 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.026987 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.012420 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.023984 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.017644 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.011712 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.008115 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.007418 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.012233 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.013589 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.009187 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.006993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.197158
Printed all double excitations greater than 0.006719
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0343 %
Double Excitation Contribution (+/-): 0.8899 % / 2.0758 %
||T1||/||T2|| : 5.7200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | -0.582583 |
| 2 2 | 2 1 | 114 | | 0.332632 |
| 3 3 | 1 1 | 144 | | 0.582583 |
| 3 3 | 2 1 | 145 | | -0.332632 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | -0.007957 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.008729 |
| 2 1 2 1 | 1 23 1 1 | 113 23 | (+) 6351 | -0.007217 |
| 2 1 2 1 | 1 23 1 1 | 113 23 | (-) 6351 | 0.008389 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | -0.009399 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | 0.010241 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.008723 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.009389 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.008571 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.009441 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.012136 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.012985 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | 0.007423 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.017131 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.018395 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | -0.008711 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | 0.009472 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | -0.010205 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | 0.010794 |
| 2 1 2 1 | 1 15 1 2 | 113 71 | (-) 6399 | -0.007061 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.012377 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.013384 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.006921 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007503 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.014700 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.015580 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.008209 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.008671 |
| 2 1 2 1 | 1 28 1 2 | 113 84 | (+) 6412 | 0.006957 |
| 2 1 2 1 | 1 28 1 2 | 113 84 | (-) 6412 | -0.007282 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | 0.007957 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.008729 |
| 3 1 3 1 | 1 23 1 1 | 144 23 | (+) 10319 | 0.007217 |
| 3 1 3 1 | 1 23 1 1 | 144 23 | (-) 10319 | -0.008389 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.009399 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.010241 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.008723 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.009389 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.008571 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.009441 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.012136 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.012985 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.007423 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.017131 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.018395 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.008711 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.009472 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.010205 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.010794 |
| 3 1 3 1 | 1 15 1 2 | 144 71 | (-) 10367 | 0.007061 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.012377 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.013384 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.006921 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.007503 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.014700 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.015580 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.008209 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.008671 |
| 3 1 3 1 | 1 28 1 2 | 144 84 | (+) 10380 | -0.006957 |
| 3 1 3 1 | 1 28 1 2 | 144 84 | (-) 10380 | 0.007282 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.011596 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.028143 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.012911 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.024703 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.018113 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.012013 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.008301 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | 0.007592 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.012415 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.013514 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.009042 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.006903 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | 0.028521 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.009384 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.024655 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.022822 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.028890 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.010376 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.014116 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.020168 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.021219 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.014703 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.015412 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.009638 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.009988 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (+) 12516 | 0.007036 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.006996 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.009384 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.024655 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | 0.019087 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.010060 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.016211 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.010079 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.011075 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.011410 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | 0.007202 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | 0.007342 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.022822 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.028890 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.010060 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.016211 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | 0.009505 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.010376 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.014116 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.010079 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.020168 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.021219 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.011075 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.011410 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.014703 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.015412 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | -0.007202 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.007342 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.009638 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.009988 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (+) 10423 | -0.007036 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | 0.006996 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.011596 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.028143 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.012911 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.024703 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.018113 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.012013 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.008301 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.007592 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.012415 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.013514 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.009042 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.006903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.197012
Printed all double excitations greater than 0.006888
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1996014992 5.4314330830
2 0.2771006787 7.5402930340
3 0.2797260091 7.6117319067
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.102126243398160
@@ 2 2 -107.024627063836064
@@ 2 3 -107.022001733491948
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4348 %
Double Excitation Contribution : 8.5652 %
||T1||/||T2|| : 3.2673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.834481 |
| 1 2 | 2 1 | 64 | | -0.406970 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 26 2 2 | 48 82 | 10902 | 0.061858 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.087051 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.070341 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.075251 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.061799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.191243
Printed all double excitations greater than 0.058533
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7433 %
Double Excitation Contribution : 8.2567 %
||T1||/||T2|| : 3.3334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.805631 |
| 2 1 | 2 2 | 33 | | -0.459283 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.075771 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | 0.061103 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.074228 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | 0.060578 |
| 1 1 2 1 | 39 41 1 1 | 101 41 | 5461 | -0.059695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.191565
Printed all double excitations greater than 0.057469
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6956 %
Double Excitation Contribution : 8.3044 %
||T1||/||T2|| : 3.3229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | -0.195802 |
| 1 2 | 2 1 | 64 | | -0.383630 |
| 1 2 | 3 1 | 65 | | -0.755687 |
| 1 2 | 4 1 | 66 | | -0.295952 |
| 1 2 | 7 1 | 69 | | 0.244969 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 29 1 2 | 26 85 | 11282 | 0.069533 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | 11251 | 0.080969 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | 11255 | -0.063136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.191516
Printed all double excitations greater than 0.057635
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1991707629 5.4197121518
2 0.2762539766 7.5172530973
3 0.2776817213 7.5561040066
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.102556979706790
@@ 2 2 -107.025473765958552
@@ 2 3 -107.024046021267580
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8432 %
Double Excitation Contribution (+/-): 1.0105 % / 2.1464 %
||T1||/||T2|| : 5.5387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.853089 |
| 1 2 | 2 1 | 64 | | -0.422796 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.043497 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.035888 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.038412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.196818
Printed all double excitations greater than 0.035535
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8458 %
Double Excitation Contribution (+/-): 1.0762 % / 2.0780 %
||T1||/||T2|| : 5.5411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.810952 |
| 2 1 | 2 2 | 33 | | -0.472414 |
| 2 1 | 3 2 | 34 | | 0.197300 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.037473 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.037282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.196821
Printed all double excitations greater than 0.035520
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9105 %
Double Excitation Contribution (+/-): 0.9968 % / 2.0927 %
||T1||/||T2|| : 5.6007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | -0.218823 |
| 1 2 | 2 1 | 64 | | -0.386981 |
| 1 2 | 3 1 | 65 | | -0.750311 |
| 1 2 | 4 1 | 66 | | -0.313641 |
| 1 2 | 7 1 | 69 | | 0.271706 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.038644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.196886
Printed all double excitations greater than 0.035154
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 79
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1996014992 5.4314330830
2 0.2771006787 7.5402930340
3 0.2797260091 7.6117319067
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.102126243398132
@@ 3 2 -107.024627063836064
@@ 3 3 -107.022001733491933
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4348 %
Double Excitation Contribution : 8.5652 %
||T1||/||T2|| : 3.2673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.834481 |
| 1 3 | 2 1 | 80 | | -0.406970 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.075251 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.061799 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | 13717 | 0.061858 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.087051 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.070341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.191243
Printed all double excitations greater than 0.058533
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7433 %
Double Excitation Contribution : 8.2567 %
||T1||/||T2|| : 3.3334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.805631 |
| 3 1 | 2 2 | 33 | | -0.459283 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.074228 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | 0.060578 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.075771 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | 0.061103 |
| 1 1 3 1 | 23 41 1 1 | 101 41 | 5461 | -0.059695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.191565
Printed all double excitations greater than 0.057469
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6956 %
Double Excitation Contribution : 8.3044 %
||T1||/||T2|| : 3.3229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | -0.195802 |
| 1 3 | 2 1 | 80 | | -0.383630 |
| 1 3 | 3 1 | 81 | | -0.755687 |
| 1 3 | 4 1 | 82 | | -0.295952 |
| 1 3 | 7 1 | 85 | | 0.244969 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 21 49 1 2 | 99 105 | 14035 | 0.069533 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | 14066 | 0.080969 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | 14070 | -0.063136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.191516
Printed all double excitations greater than 0.057635
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 79
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1991707629 5.4197121518
2 0.2762539766 7.5172530973
3 0.2776817213 7.5561040066
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.102556979706762
@@ 3 2 -107.025473765958552
@@ 3 3 -107.024046021267594
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8432 %
Double Excitation Contribution (+/-): 1.0105 % / 2.1464 %
||T1||/||T2|| : 5.5387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.853089 |
| 1 3 | 2 1 | 80 | | -0.422796 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.038412 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.043497 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.035888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.196818
Printed all double excitations greater than 0.035535
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8458 %
Double Excitation Contribution (+/-): 1.0762 % / 2.0780 %
||T1||/||T2|| : 5.5411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.810952 |
| 3 1 | 2 2 | 33 | | -0.472414 |
| 3 1 | 3 2 | 34 | | 0.197300 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.037282 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.037473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.196821
Printed all double excitations greater than 0.035520
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9105 %
Double Excitation Contribution (+/-): 0.9968 % / 2.0927 %
||T1||/||T2|| : 5.6007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | -0.218823 |
| 1 3 | 2 1 | 80 | | -0.386981 |
| 1 3 | 3 1 | 81 | | -0.750311 |
| 1 3 | 4 1 | 82 | | -0.313641 |
| 1 3 | 7 1 | 85 | | 0.271706 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.038644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.196886
Printed all double excitations greater than 0.035154
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 34406
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2622862336 7.1371714749
2 0.2635117566 7.1705196514
3 0.3286915721 8.9441526551
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.039441508995637
@@ 4 2 -107.038215986022280
@@ 4 3 -106.973036170473790
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5205 %
Double Excitation Contribution : 8.4795 %
||T1||/||T2|| : 3.2853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.571240 |
| 2 3 | 2 1 | 65 | | -0.320540 |
| 3 2 | 1 1 | 33 | | 0.571236 |
| 3 2 | 2 1 | 34 | | -0.320538 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.060574 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.060574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9303
Printed all single excitations greater than 0.191333
Printed all double excitations greater than 0.058239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7743 %
Double Excitation Contribution : 8.2257 %
||T1||/||T2|| : 3.3402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.574405 |
| 2 3 | 2 1 | 65 | | 0.317981 |
| 3 2 | 1 1 | 33 | | 0.574571 |
| 3 2 | 2 1 | 34 | | -0.318074 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.060240 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.060223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9325
Printed all single excitations greater than 0.191598
Printed all double excitations greater than 0.057361
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1988 %
Double Excitation Contribution : 8.8012 %
||T1||/||T2|| : 3.2190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.340263 |
| 2 3 | 2 1 | 65 | | 0.555105 |
| 3 2 | 1 1 | 33 | | 0.340410 |
| 3 2 | 2 1 | 34 | | 0.555352 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.018919 |
| 4 1 1 1 | 15 6 1 2 | 15 62 | 23705 | 0.013117 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | 0.016594 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | -0.012144 |
| 4 1 1 1 | 15 6 2 2 | 31 62 | 23721 | 0.016048 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.029315 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.040746 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.057894 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.029411 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | -0.013537 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.012633 |
| 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | -0.012099 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.022681 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.022418 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.039978 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.015875 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.030286 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.023733 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.014217 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.046602 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.033558 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.022748 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | -0.012244 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.015436 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.014120 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.026001 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.036813 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.051123 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.026486 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.012547 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.013761 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.015407 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.023823 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.016221 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.020181 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.019061 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.035274 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.013138 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.026590 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.021073 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.012254 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.012962 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | 0.019616 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.018000 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.017452 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.025119 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.034968 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.021393 |
| 2 1 3 1 | 16 6 1 2 | 79 62 | 23769 | -0.012770 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.026028 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.030038 |
| 2 1 3 1 | 29 6 1 2 | 92 62 | 23782 | -0.014044 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.041236 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.029239 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.019899 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.013938 |
| 2 1 3 1 | 11 7 1 2 | 74 63 | 23858 | -0.012560 |
| 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.012100 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.012540 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.013754 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.015401 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.023816 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.022677 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.022406 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.039956 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.015867 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.030277 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.023723 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.014210 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | -0.012958 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.019606 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.017992 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.017443 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.025107 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.034952 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.021383 |
| 4 2 1 2 | 5 8 2 1 | 21 120 | 29163 | -0.012764 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.026015 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.030024 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.040731 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.057867 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.029397 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.046580 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.033541 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.022737 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | -0.012238 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.015429 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.014114 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.016214 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.018909 |
| 3 2 2 2 | 19 7 1 1 | 51 119 | 29099 | 0.013111 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | 0.016586 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | -0.012139 |
| 3 2 2 2 | 2 8 1 1 | 34 120 | 29176 | -0.014038 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.025992 |
| 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | -0.012097 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.020178 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.019051 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.035254 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.013131 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.026582 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.021064 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.012248 |
| 2 2 3 2 | 4 7 1 1 | 67 119 | 29115 | 0.016042 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.036797 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.051098 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.026473 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.041216 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.029225 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.019889 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | -0.013932 |
| 2 2 3 2 | 16 8 1 1 | 79 120 | 29221 | -0.012555 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.029304 |
| 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.012098 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | -0.013534 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.012630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.190996
Printed all double excitations greater than 0.011867
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 68718
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2613579956 7.1119128344
2 0.2632934036 7.1645779664
3 0.3284294597 8.9370202139
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.040369746983686
@@ 4 2 -107.038434338936625
@@ 4 3 -106.973298282871156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0343 %
Double Excitation Contribution (+/-): 0.8899 % / 2.0759 %
||T1||/||T2|| : 5.7200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.582568 |
| 2 3 | 2 1 | 65 | | -0.332687 |
| 3 2 | 1 1 | 33 | | 0.582560 |
| 3 2 | 2 1 | 34 | | -0.332682 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.014699 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.015578 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (+) 23608 | -0.006956 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | 0.007281 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.006925 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.009957 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.015196 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.008427 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | 0.007955 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.008727 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | (+) 23547 | 0.007216 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | (-) 23547 | -0.008388 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.015123 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019192 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.030271 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.014381 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.024391 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.017891 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.011782 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008045 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.007481 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.013190 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.008839 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009133 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.010064 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.013437 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.007821 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.009398 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.010240 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.008722 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.009388 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.008571 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.009441 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.012137 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.012986 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.017132 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.018397 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.010205 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.010795 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | (-) 23595 | 0.007061 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.012377 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.013384 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.013393 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009380 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017052 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.022821 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.026758 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.010377 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.012647 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.020168 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021536 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.014703 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.015633 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009637 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010218 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | -0.007035 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.007249 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.007425 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.008714 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.009474 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.006923 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007505 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.008212 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.008673 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011076 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.011740 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.007205 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.007551 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.009398 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.010240 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.008723 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.009388 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.008571 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.009441 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.012137 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.012986 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.017132 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.018397 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.015124 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.019193 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.030271 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.014381 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.024391 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.017892 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.011782 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008046 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.007481 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.007425 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.008713 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.009474 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.006923 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007505 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.008212 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.008673 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.009957 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.015197 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.008428 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.013190 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.008838 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.010205 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.010795 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | (-) 28989 | 0.007061 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.012377 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.013384 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.014699 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.015578 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (+) 29002 | -0.006956 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | 0.007281 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009380 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.022822 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.010065 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.010377 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.014703 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | 0.007204 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.009637 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | 0.007955 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.008727 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | (+) 28941 | 0.007216 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | (-) 28941 | -0.008388 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.013394 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.017052 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.026758 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.012647 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021536 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.015633 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.010218 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.007249 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.009134 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.013438 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.007821 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.011739 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.007551 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.006925 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.020169 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011076 |
| 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | 0.007035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.197012
Printed all double excitations greater than 0.006889
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9028 %
Double Excitation Contribution (+/-): 0.9193 % / 2.1780 %
||T1||/||T2|| : 5.5935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.589897 |
| 2 3 | 2 1 | 65 | | 0.326897 |
| 3 2 | 1 1 | 33 | | 0.589999 |
| 3 2 | 2 1 | 34 | | -0.326952 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.014916 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.015809 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (+) 23608 | -0.007056 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | 0.007387 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.009330 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011123 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.015498 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.008637 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | 0.008071 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.008856 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | (+) 23547 | 0.007319 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | (-) 23547 | -0.008510 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.017427 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.020554 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.031174 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.014848 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.024832 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.018180 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.011973 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008165 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.007594 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.013097 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.008720 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009516 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.010276 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.013435 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.007982 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.009563 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.010406 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.008870 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.009538 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.008709 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.009604 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.012335 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.013186 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.017408 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.018686 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.010355 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.010950 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | (-) 23595 | 0.007182 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.012563 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.013585 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.013911 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009817 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017609 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.023663 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.027351 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.010742 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.012903 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.020779 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021782 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.014997 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.015828 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009840 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010332 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | -0.007202 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.007308 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.007334 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.008603 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.009341 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007402 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.008097 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.008550 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011285 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.011481 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.007119 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.007380 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.009561 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.010404 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.008869 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.009537 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.008708 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.009602 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.012332 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.013184 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.017405 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.018683 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.017426 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.020551 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.031168 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.014845 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.024828 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.018177 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.011971 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008164 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.007593 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.007333 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.008602 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.009339 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007401 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.008095 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.008548 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.011121 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.015495 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.008636 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.013096 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.008719 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.010353 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.010948 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | (-) 28989 | -0.007180 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.012561 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.013583 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.014914 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.015807 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (+) 29002 | 0.007055 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | -0.007386 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.009816 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.023658 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.010274 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.010739 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.014995 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.007117 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009839 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | -0.008070 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.008855 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | (+) 28941 | -0.007318 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | (-) 28941 | 0.008509 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.013910 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017606 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.027346 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.012900 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.021778 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.015825 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.010330 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.007307 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.009514 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.013432 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.007980 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.011479 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.007379 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.009329 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.020775 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011283 |
| 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | -0.007201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.196878
Printed all double excitations greater than 0.007040
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6455 %
Double Excitation Contribution (+/-): 1.0735 % / 2.2811 %
||T1||/||T2|| : 5.3675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.357476 |
| 2 3 | 2 1 | 65 | | 0.565867 |
| 3 2 | 1 1 | 33 | | 0.357337 |
| 3 2 | 2 1 | 34 | | 0.565638 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.009344 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.009945 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | (+) 23711 | 0.007677 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | -0.008440 |
| 4 1 1 1 | 15 6 2 2 | 31 62 | (-) 23721 | -0.008162 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.016451 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.017904 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.029227 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.013993 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.010504 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.014035 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.021113 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.009023 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.015937 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.012434 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.007474 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.023660 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.017086 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.011537 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.007899 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.014762 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.015898 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.022963 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.025779 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.007504 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012503 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.007793 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.008115 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.011707 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.012510 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.007882 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.008530 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.009196 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.023262 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.012280 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.017838 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.018644 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.009736 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.007593 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.012965 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.013996 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.010232 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.011039 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | 0.009088 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | -0.009957 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | (+) 23760 | 0.008150 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | -0.009144 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.008119 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.008874 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.011699 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.012759 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.016476 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.017780 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | 0.010213 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.010871 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.012171 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.013232 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.014400 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.015274 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.019395 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.020930 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.013852 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.014884 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.009393 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.010086 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.007794 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.008117 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.011712 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.012514 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.010514 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.014041 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.021117 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.009023 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.015944 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.012441 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.007478 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | 0.009093 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.009962 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | (+) 29154 | 0.008154 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | -0.009148 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.008122 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.008877 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.011702 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.012763 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.016480 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.017784 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.010216 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.010875 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.012176 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.013237 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.014407 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.015282 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.017915 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.029240 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.013998 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.023667 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.017093 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.011542 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.007903 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.007887 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.008535 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.009348 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.009950 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | (+) 29105 | 0.007682 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | -0.008444 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.023274 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.014769 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.017841 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.022973 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.009738 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.007507 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.010238 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.013858 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.009397 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.009204 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.012287 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.018647 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.007594 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.014003 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.011045 |
| 2 2 3 2 | 4 7 1 1 | 67 119 | (-) 29115 | -0.008166 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.015907 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.025790 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.012507 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.020936 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.014890 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.010090 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.016458 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.012970 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.019401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.196617
Printed all double excitations greater than 0.007326
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 174
Number of t2 amplitudes : 37780
Total number of amplitudes in ccsd : 37954
Iter. 1: Coupled cluster RSTAR energy : -107.3017277425761620
Iter. 1: Coupled cluster CCSD energy : -107.2865286336958093
Iter. 2: Coupled cluster CCSD energy : -107.2900925975619941
Iter. 3: Coupled cluster CCSD energy : -107.2921064564214504
Iter. 4: Coupled cluster CCSD energy : -107.2919075642215603
Iter. 5: Coupled cluster CCSD energy : -107.2918302485866775
Iter. 6: Coupled cluster CCSD energy : -107.2918150186076360
Iter. 7: Coupled cluster CCSD energy : -107.2918053737801074
Iter. 8: Coupled cluster CCSD energy : -107.2917997454446777
Iter. 9: Coupled cluster CCSD energy : -107.2918003539269876
Iter. 10: Coupled cluster CCSD energy : -107.2918003823680664
Iter. 11: Coupled cluster CCSD energy : -107.2918004857307608
Iter. 12: Coupled cluster CCSD energy : -107.2918005174068838
Iter. 13: Coupled cluster CCSD energy : -107.2918004963871539
Iter. 14: Coupled cluster CCSD energy : -107.2918004756642034
Iter. 15: Coupled cluster CCSD energy : -107.2918004710206077
CCSD energy converged to within 0.10D-07 is -107.291800471021
Final 2-norm of the CC vector function: 1.18253319D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9888902805
Total RSTAR energy: -107.3017277426
Total CCSD energy: -107.2918004710
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 37954
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2550435116 6.9400869852
2 0.2965529783 8.0696170319
3 0.3114215806 8.4742122811
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.036756959390075
@@ 1 2 -106.995247492693423
@@ 1 3 -106.980378890414684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2537 %
Double Excitation Contribution : 4.7463 %
||T1||/||T2|| : 4.4798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.826990 |
| 1 1 | 2 2 | 58 | | -0.442843 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | -0.046076 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | 2758 | -0.047313 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.044233 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.045638 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.044233 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.045638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.195196
Printed all double excitations greater than 0.043572
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1308 %
Double Excitation Contribution : 4.8692 %
||T1||/||T2|| : 4.4201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.544109 |
| 2 2 | 2 1 | 114 | | -0.359544 |
| 3 3 | 1 1 | 144 | | -0.544109 |
| 3 3 | 2 1 | 145 | | 0.359544 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 1 | 113 7 | 6335 | 0.010425 |
| 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | 0.009130 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | 0.013693 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | -0.009987 |
| 2 1 2 1 | 1 23 1 1 | 113 23 | 6351 | 0.013263 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | 6388 | 0.010735 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | 0.010399 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | 0.009834 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | -0.015601 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | 6505 | 0.011143 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | 6395 | -0.023640 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | 6508 | 0.015182 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | 6398 | 0.014659 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | 6511 | -0.011242 |
| 2 1 2 1 | 1 15 1 2 | 113 71 | 6399 | -0.009751 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | -0.018752 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | 0.012709 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | -0.022879 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | 0.015515 |
| 2 1 2 1 | 1 28 1 2 | 113 84 | 6412 | -0.011239 |
| 3 1 3 1 | 1 7 1 1 | 144 7 | 10303 | -0.010425 |
| 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | -0.009130 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | -0.013693 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | 0.009987 |
| 3 1 3 1 | 1 23 1 1 | 144 23 | 10319 | -0.013263 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | 10356 | -0.010735 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | -0.010399 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | -0.009834 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | 0.015601 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | 10504 | -0.011143 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | 10363 | 0.023640 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | 10507 | -0.015182 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | 10366 | -0.014659 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | 10510 | 0.011242 |
| 3 1 3 1 | 1 15 1 2 | 144 71 | 10367 | 0.009751 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | 0.018752 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | -0.012709 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | 0.022879 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | -0.015515 |
| 3 1 3 1 | 1 28 1 2 | 144 84 | 10380 | 0.011239 |
| 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.016330 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.032710 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.042715 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.022477 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | 0.039263 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.029426 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | -0.020742 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | -0.011657 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | -0.015175 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | -0.013782 |
| 2 2 2 2 | 18 1 1 1 | 130 113 | 8498 | 0.010888 |
| 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.015030 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.031593 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | -0.018919 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | -0.027222 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | 7374 | -0.017940 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | 0.014379 |
| 2 2 2 2 | 15 2 1 1 | 127 114 | 8115 | 0.010653 |
| 2 2 2 2 | 3 3 1 1 | 115 115 | 6670 | -0.012477 |
| 2 2 2 2 | 4 3 1 1 | 116 115 | 6785 | 0.013655 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | 7136 | 0.015489 |
| 2 2 2 2 | 9 3 1 1 | 121 115 | 7375 | 0.009351 |
| 2 2 2 2 | 7 4 1 1 | 119 116 | 7137 | -0.010117 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.025533 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.012203 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | 0.028488 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.022361 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | -0.015159 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | -0.011411 |
| 3 2 3 2 | 17 1 1 1 | 160 113 | 12833 | -0.010403 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | 0.013715 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | -0.018344 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | 11590 | -0.013179 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | 0.010152 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.025533 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.013715 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.012203 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | -0.028488 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | 0.018344 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | -0.022361 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | 10561 | 0.013179 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | 0.015159 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | -0.010152 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | 0.011411 |
| 3 2 3 2 | 1 17 1 1 | 144 129 | 10425 | 0.010403 |
| 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | 0.016330 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | -0.032710 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.042715 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.022477 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | -0.039263 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | -0.029426 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | 0.020742 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | 0.011657 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | 0.015175 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | 0.013782 |
| 3 3 3 3 | 18 1 1 1 | 161 144 | 13024 | -0.010888 |
| 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | 0.015030 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.031593 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.018919 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | 0.027222 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | 11621 | 0.017940 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | -0.014379 |
| 3 3 3 3 | 15 2 1 1 | 158 145 | 12548 | -0.010653 |
| 3 3 3 3 | 3 3 1 1 | 146 146 | 10731 | 0.012477 |
| 3 3 3 3 | 4 3 1 1 | 147 146 | 10877 | -0.013655 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | 11321 | -0.015489 |
| 3 3 3 3 | 9 3 1 1 | 152 146 | 11622 | -0.009351 |
| 3 3 3 3 | 7 4 1 1 | 150 147 | 11322 | 0.010117 |
| 1 2 2 1 | 29 1 1 1 | 91 1 | 19321 | -0.010896 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | 0.010951 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | -0.010951 |
| 1 3 3 1 | 29 1 1 1 | 107 1 | 29942 | -0.010896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.195070
Printed all double excitations greater than 0.008827
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9943 %
Double Excitation Contribution : 5.0057 %
||T1||/||T2|| : 4.3563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.596065 |
| 2 2 | 2 1 | 114 | | -0.313842 |
| 3 3 | 1 1 | 144 | | 0.596065 |
| 3 3 | 2 1 | 145 | | -0.313842 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 1 | 113 7 | 6335 | 0.011208 |
| 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | 0.009914 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | 0.014772 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | -0.010788 |
| 2 1 2 1 | 1 23 1 1 | 113 23 | 6351 | 0.014402 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | 6388 | 0.010836 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | 0.010663 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | 0.010117 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | -0.016105 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | 6395 | -0.024977 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | 6508 | 0.011954 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | 6398 | 0.015314 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | 6511 | -0.008977 |
| 2 1 2 1 | 1 15 1 2 | 113 71 | 6399 | -0.010781 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | -0.020032 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | 0.010392 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | -0.024566 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | 0.012855 |
| 2 1 2 1 | 1 28 1 2 | 113 84 | 6412 | -0.012218 |
| 3 1 3 1 | 1 7 1 1 | 144 7 | 10303 | 0.011208 |
| 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | 0.009914 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | 0.014772 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | -0.010788 |
| 3 1 3 1 | 1 23 1 1 | 144 23 | 10319 | 0.014402 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | 10356 | 0.010836 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | 0.010663 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | 0.010117 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | -0.016105 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | 10363 | -0.024977 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | 10507 | 0.011954 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | 10366 | 0.015314 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | 10510 | -0.008977 |
| 3 1 3 1 | 1 15 1 2 | 144 71 | 10367 | -0.010781 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | -0.020032 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | 0.010392 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | -0.024566 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | 0.012855 |
| 3 1 3 1 | 1 28 1 2 | 144 84 | 10380 | -0.012218 |
| 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.017733 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.033027 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.043394 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.022587 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | 0.041197 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.031855 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | -0.022139 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | -0.012558 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | -0.016301 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | -0.015202 |
| 2 2 2 2 | 18 1 1 1 | 130 113 | 8498 | 0.011973 |
| 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.012946 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.024650 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | -0.015005 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | -0.021753 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | 7374 | -0.014998 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | 0.011865 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | 10409 | -0.028763 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | 0.026479 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.034235 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.017647 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | 0.031605 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.024405 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | -0.016496 |
| 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | -0.009220 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | -0.012205 |
| 3 2 3 2 | 17 1 1 1 | 160 113 | 12833 | -0.011455 |
| 3 2 3 2 | 18 1 1 1 | 161 113 | 12993 | 0.009502 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | 0.026479 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | 10554 | -0.020663 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | 0.018886 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | -0.011818 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | -0.016356 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | 11590 | -0.011048 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | -0.034235 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | 0.018886 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | 10700 | -0.009083 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | 0.017647 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | -0.011818 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.031605 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | -0.016356 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | 0.024405 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | 10561 | -0.011048 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.016496 |
| 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | -0.009220 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | -0.012205 |
| 3 2 3 2 | 1 17 1 1 | 144 129 | 10425 | -0.011455 |
| 3 2 3 2 | 1 18 1 1 | 144 130 | 10426 | 0.009502 |
| 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.017733 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.033027 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.043394 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | 0.022587 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.041197 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | 0.031855 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.022139 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | -0.012558 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | -0.016301 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | -0.015202 |
| 3 3 3 3 | 18 1 1 1 | 161 144 | 13024 | 0.011973 |
| 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | -0.012946 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | 0.024650 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | -0.015005 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | -0.021753 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | 11621 | -0.014998 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.011865 |
| 1 2 2 1 | 29 1 1 1 | 91 1 | 19321 | -0.011887 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | 0.011887 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.011887 |
| 1 3 3 1 | 29 1 1 1 | 107 1 | 29942 | 0.011887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.194930
Printed all double excitations greater than 0.008949
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 75734
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2518465034 6.8530919662
2 0.2885697762 7.8523830510
3 0.2936823925 7.9915044171
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.039953967610145
@@ 1 2 -107.003230694840582
@@ 1 3 -106.998118078552906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3615 %
Double Excitation Contribution (+/-): 0.4783 % / 1.1603 %
||T1||/||T2|| : 7.7479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.822763 |
| 1 1 | 2 2 | 58 | | -0.454000 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 2 1 | 63 1 | (+) 1954 | -0.005339 |
| 1 1 1 1 | 13 1 2 1 | 69 1 | (+) 2347 | -0.006454 |
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.006441 |
| 1 1 1 1 | 23 1 2 1 | 79 1 | (+) 3082 | -0.006723 |
| 1 1 1 1 | 30 1 2 1 | 86 1 | (-) 3656 | 0.005828 |
| 1 1 1 1 | 31 1 2 1 | 87 1 | (-) 3742 | 0.005347 |
| 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | -0.007871 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.006790 |
| 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | -0.010962 |
| 1 1 1 1 | 2 13 2 1 | 58 13 | (-) 1666 | 0.005990 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.006598 |
| 1 1 1 1 | 1 23 2 1 | 57 23 | (-) 1619 | -0.010362 |
| 1 1 1 1 | 2 23 2 1 | 58 23 | (-) 1676 | 0.005719 |
| 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | -0.007488 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.008840 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.008480 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.009654 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | -0.014596 |
| 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | 0.007225 |
| 1 1 1 1 | 11 1 2 2 | 67 57 | (-) 2268 | -0.022258 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.005614 |
| 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | 0.014853 |
| 1 1 1 1 | 15 1 2 2 | 71 57 | (-) 2542 | -0.008127 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.018138 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.023486 |
| 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | 0.005302 |
| 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | -0.011930 |
| 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | -0.005316 |
| 1 1 1 1 | 33 1 2 2 | 89 57 | (-) 3973 | -0.006595 |
| 1 1 1 1 | 8 2 2 2 | 64 58 | (-) 2074 | 0.008119 |
| 1 1 1 1 | 11 2 2 2 | 67 58 | (-) 2269 | 0.012045 |
| 1 1 1 1 | 14 2 2 2 | 70 58 | (-) 2473 | -0.008516 |
| 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | 0.010004 |
| 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | 0.013062 |
| 1 1 1 1 | 28 2 2 2 | 84 58 | (-) 3544 | 0.006699 |
| 1 1 1 1 | 18 6 2 2 | 74 62 | (-) 2763 | 0.005585 |
| 2 1 2 1 | 17 1 1 1 | 129 1 | (-) 8257 | 0.006129 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.008580 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.009814 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.011521 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.013361 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.018888 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.022088 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.010151 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.011812 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.018842 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.022781 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | 0.013358 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.016236 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.009821 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.011583 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.005442 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.006263 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.007628 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.009620 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | -0.006062 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | -0.006693 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | (+) 8442 | 0.005993 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | 0.008068 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | 0.005348 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | -0.005997 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | -0.007402 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.009933 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.012035 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | -0.005565 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | -0.006730 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | -0.010284 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.012658 |
| 2 1 2 1 | 9 2 1 2 | 121 58 | (+) 7318 | -0.006962 |
| 2 1 2 1 | 9 2 1 2 | 121 58 | (-) 7318 | -0.008625 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | (+) 7439 | 0.005468 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | (-) 7439 | 0.006497 |
| 2 1 2 1 | 15 2 1 2 | 127 58 | (-) 8059 | 0.005465 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | -0.005214 |
| 3 1 3 1 | 17 1 1 1 | 160 1 | (-) 12721 | 0.006129 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.008580 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.009814 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.011521 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.013361 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.018888 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.022088 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.010151 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.011812 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.018842 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.022781 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | 0.013358 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.016236 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.009821 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.011583 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.005442 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.006263 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.007628 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.009620 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | -0.006062 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | -0.006693 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | (+) 12937 | 0.005993 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | 0.008068 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | 0.005348 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | -0.005997 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | -0.007402 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.009933 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.012035 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | -0.005565 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | -0.006730 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | -0.010284 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.012658 |
| 3 1 3 1 | 9 2 1 2 | 152 58 | (+) 11534 | -0.006962 |
| 3 1 3 1 | 9 2 1 2 | 152 58 | (-) 11534 | -0.008625 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | (+) 11686 | 0.005468 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | (-) 11686 | 0.006497 |
| 3 1 3 1 | 15 2 1 2 | 158 58 | (-) 12461 | 0.005465 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | -0.005214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.198355
Printed all double excitations greater than 0.005120
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5355 %
Double Excitation Contribution (+/-): 0.5124 % / 0.9521 %
||T1||/||T2|| : 8.2025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.522293 |
| 2 2 | 2 1 | 114 | | -0.372036 |
| 2 2 | 3 1 | 115 | | 0.221375 |
| 3 3 | 1 1 | 144 | | 0.522293 |
| 3 3 | 2 1 | 145 | | -0.372036 |
| 3 3 | 3 1 | 146 | | 0.221375 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | 0.005025 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | -0.006458 |
| 2 1 2 1 | 1 23 1 1 | 113 23 | (-) 6351 | -0.006318 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.005140 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.005039 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | -0.006706 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.007417 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.005149 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.005654 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.009800 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.011270 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.006773 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.007787 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.006214 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.007015 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | -0.005260 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | 0.005751 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.007564 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.008974 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.005607 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.006545 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.009307 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.010966 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.006919 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.008008 |
| 2 1 2 1 | 1 28 1 2 | 113 84 | (-) 6412 | 0.005412 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | 0.005025 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.006458 |
| 3 1 3 1 | 1 23 1 1 | 144 23 | (-) 10319 | -0.006318 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.005140 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.005039 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.006706 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.007417 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.005149 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.005654 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.009800 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.011270 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.006773 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.007787 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.006214 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.007015 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.005260 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.005751 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.007564 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.008974 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.005607 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.006545 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.009307 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.010966 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.006919 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.008008 |
| 3 1 3 1 | 1 28 1 2 | 144 84 | (-) 10380 | 0.005412 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.004858 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.014632 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.007143 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.017263 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.013823 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.009548 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | -0.005486 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.007196 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.006578 |
| 2 2 2 2 | 18 1 1 1 | 130 113 | (-) 8498 | 0.005292 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.008261 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.011801 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.008973 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.006788 |
| 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | 0.005408 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | 0.005529 |
| 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | 0.005353 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.011134 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.011284 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.014434 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.011684 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.007492 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.005623 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.012399 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.013375 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.009077 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.010595 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.006155 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.007184 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.005435 |
| 3 2 3 2 | 17 1 1 1 | 160 113 | (-) 12833 | -0.004960 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.011284 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.010874 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.011346 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.006558 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.006935 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.009314 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.009128 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | -0.005777 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.006696 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.005128 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.014434 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.011684 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.011346 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.006558 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.009796 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | 0.005105 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | 0.005985 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.007492 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.005623 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.006935 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | 0.005105 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.012399 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.013375 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.009314 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.009128 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | 0.005985 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.009077 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.010595 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | -0.005777 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.006696 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.006155 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.007184 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.005128 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | 0.005435 |
| 3 2 3 2 | 1 17 1 1 | 144 129 | (-) 10425 | 0.004960 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.004858 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.014632 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.007143 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.017263 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.013823 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.009548 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | -0.005486 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.007196 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.006578 |
| 3 3 3 3 | 18 1 1 1 | 161 144 | (-) 13024 | 0.005292 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.008261 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.011801 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.008973 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.006788 |
| 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | 0.005408 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | 0.005529 |
| 3 3 3 3 | 9 3 1 1 | 152 146 | (-) 11622 | 0.005353 |
| 1 2 2 1 | 29 1 1 1 | 91 1 | (-) 19321 | -0.005249 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | (-) 23227 | 0.005249 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | (-) 26756 | 0.005249 |
| 1 3 3 1 | 29 1 1 1 | 107 1 | (-) 29942 | 0.005249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.198530
Printed all double excitations greater than 0.004841
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4543 %
Double Excitation Contribution (+/-): 0.3639 % / 1.1819 %
||T1||/||T2|| : 7.9808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | -0.542040 |
| 2 2 | 2 1 | 114 | | 0.369662 |
| 2 2 | 3 1 | 115 | | -0.199976 |
| 3 3 | 1 1 | 144 | | 0.542040 |
| 3 3 | 2 1 | 145 | | -0.369662 |
| 3 3 | 3 1 | 146 | | 0.199976 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 1 | 113 7 | (-) 6335 | 0.005188 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | -0.005108 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.006823 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | -0.004978 |
| 2 1 2 1 | 1 23 1 1 | 113 23 | (-) 6351 | 0.006614 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | 0.005396 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.005215 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.006689 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.007825 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | 0.005811 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.009940 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.011827 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | -0.006445 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | 0.007889 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | -0.006265 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | 0.007352 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | 0.005004 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | -0.005843 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.007724 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.009379 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.005408 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.006592 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.009516 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.011443 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.006686 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.008044 |
| 2 1 2 1 | 1 28 1 2 | 113 84 | (-) 6412 | -0.005621 |
| 3 1 3 1 | 1 7 1 1 | 144 7 | (-) 10303 | -0.005188 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | 0.005108 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.006823 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | 0.004978 |
| 3 1 3 1 | 1 23 1 1 | 144 23 | (-) 10319 | -0.006614 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.005396 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.005215 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.006689 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.007825 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.005811 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.009940 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.011827 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.006445 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.007889 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.006265 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.007352 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.005004 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.005843 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.007724 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.009379 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.005408 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.006592 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.009516 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.011443 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.006686 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.008044 |
| 3 1 3 1 | 1 28 1 2 | 144 84 | (-) 10380 | 0.005621 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.005281 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.015619 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.007582 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.018134 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.014442 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.009973 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.005720 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007496 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | 0.006852 |
| 2 2 2 2 | 18 1 1 1 | 130 113 | (-) 8498 | -0.005488 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.008603 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.011975 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.009004 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.006826 |
| 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | -0.005418 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.005227 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | 0.013246 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.013309 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.010820 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.017151 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.005136 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.008967 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.011917 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.015251 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.009209 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.011313 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.006172 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.007804 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.005726 |
| 3 2 3 2 | 17 1 1 1 | 160 113 | (-) 12833 | 0.005186 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.013309 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | 0.012486 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.005901 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.012970 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.007901 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.007944 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.010922 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | 0.005429 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | 0.006983 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.005613 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.010820 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.017151 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.005901 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.012970 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | 0.010577 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | -0.005666 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | -0.006482 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.005136 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.008967 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.007901 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | -0.005666 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.011917 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.015251 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.007944 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.010922 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | -0.006482 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.009209 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.011313 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | -0.005429 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.006983 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.006172 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.007804 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.005613 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | 0.005726 |
| 3 2 3 2 | 1 17 1 1 | 144 129 | (-) 10425 | 0.005186 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.005281 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.015619 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.007582 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.018134 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.014442 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.009973 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | -0.005720 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.007496 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.006852 |
| 3 3 3 3 | 18 1 1 1 | 161 144 | (-) 13024 | 0.005488 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.008603 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.011975 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.009004 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.006826 |
| 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | 0.005418 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | 0.005227 |
| 1 2 2 1 | 29 1 1 1 | 91 1 | (-) 19321 | 0.005455 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | (-) 23227 | -0.005398 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | (-) 26756 | 0.005398 |
| 1 3 3 1 | 29 1 1 1 | 107 1 | (-) 29942 | 0.005455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198448
Printed all double excitations greater than 0.004973
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2375669055 6.4645243406
2 0.3148064596 8.5663195245
3 0.3167764615 8.6199260018
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.054233565541693
@@ 2 2 -106.976994011398858
@@ 2 3 -106.975024009547738
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0548 %
Double Excitation Contribution : 4.9452 %
||T1||/||T2|| : 4.3842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.827367 |
| 1 2 | 2 1 | 64 | | -0.439107 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.056529 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.058052 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.044764 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.045196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.194992
Printed all double excitations greater than 0.044476
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2679 %
Double Excitation Contribution : 4.7321 %
||T1||/||T2|| : 4.4869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.751148 |
| 2 1 | 2 2 | 33 | | -0.509850 |
| 2 1 | 3 2 | 34 | | 0.247775 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 1 | 1 2 | 135 | 0.009185 |
| 2 1 1 1 | 26 2 1 1 | 26 2 | 160 | 0.010988 |
| 2 1 1 1 | 27 2 1 1 | 27 2 | 161 | 0.009034 |
| 2 1 1 1 | 1 2 2 1 | 32 2 | 166 | 0.009168 |
| 2 1 1 1 | 10 41 2 1 | 41 41 | 5401 | 0.014636 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | 5402 | 0.012217 |
| 2 1 1 1 | 16 41 2 1 | 47 41 | 5407 | 0.020187 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | 5408 | -0.011494 |
| 2 1 1 1 | 26 41 2 1 | 57 41 | 5417 | 0.018694 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | 5507 | -0.020493 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | 5508 | 0.025772 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.041903 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.021057 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | 0.041784 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | 5515 | 0.030856 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | 5516 | -0.020781 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | 5519 | -0.011139 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | 5521 | -0.017010 |
| 2 1 1 1 | 29 42 1 1 | 29 42 | 5523 | -0.012543 |
| 2 1 1 1 | 30 42 1 1 | 30 42 | 5524 | 0.014379 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | 5538 | -0.018053 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | 5539 | 0.023846 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.040520 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.020130 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | 0.040888 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | 5546 | 0.030621 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | 5547 | -0.020436 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | 5550 | -0.010994 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | 5552 | -0.016712 |
| 2 1 1 1 | 29 42 2 1 | 60 42 | 5554 | -0.012482 |
| 2 1 1 1 | 30 42 2 1 | 61 42 | 5555 | 0.014270 |
| 2 1 1 1 | 2 43 1 1 | 2 43 | 5630 | -0.012929 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.010141 |
| 2 1 1 1 | 4 43 1 1 | 4 43 | 5632 | 0.019771 |
| 2 1 1 1 | 5 43 1 1 | 5 43 | 5633 | -0.010627 |
| 2 1 1 1 | 7 43 1 1 | 7 43 | 5635 | 0.028112 |
| 2 1 1 1 | 10 43 1 1 | 10 43 | 5638 | -0.019653 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | 5640 | 0.022742 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | 5642 | 0.029232 |
| 2 1 1 1 | 24 43 1 1 | 24 43 | 5652 | 0.014738 |
| 2 1 1 1 | 22 43 2 1 | 53 43 | 5681 | 0.015427 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | 5682 | -0.019353 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | 5683 | 0.028392 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | 5684 | -0.016417 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | 5687 | -0.028990 |
| 2 1 1 1 | 30 43 2 1 | 61 43 | 5689 | -0.018764 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | 5690 | 0.014739 |
| 2 1 1 1 | 16 44 2 1 | 47 44 | 5809 | -0.013462 |
| 2 1 1 1 | 21 44 2 1 | 52 44 | 5814 | -0.009887 |
| 2 1 1 1 | 23 44 2 1 | 54 44 | 5816 | -0.012859 |
| 2 1 1 1 | 1 46 1 1 | 1 46 | 6031 | 0.009233 |
| 2 1 1 1 | 5 46 1 1 | 5 46 | 6035 | -0.010148 |
| 2 1 1 1 | 5 46 2 1 | 36 46 | 6066 | -0.009478 |
| 1 1 2 1 | 24 1 1 1 | 86 1 | 86 | 0.010495 |
| 1 1 2 1 | 25 1 1 1 | 87 1 | 87 | 0.009697 |
| 1 1 2 1 | 3 41 1 1 | 65 41 | 5425 | 0.013635 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.010809 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.018058 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | 5456 | 0.018191 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.017424 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | 5458 | -0.026647 |
| 1 1 2 1 | 37 41 1 1 | 99 41 | 5459 | 0.013412 |
| 1 1 2 1 | 39 41 1 1 | 101 41 | 5461 | -0.041666 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | 0.010470 |
| 1 1 2 1 | 42 41 1 1 | 104 41 | 5464 | 0.025470 |
| 1 1 2 1 | 43 41 1 1 | 105 41 | 5465 | -0.016250 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | 5466 | -0.032646 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | 5468 | -0.042059 |
| 1 1 2 1 | 54 41 1 1 | 116 41 | 5476 | 0.010113 |
| 1 1 2 1 | 56 41 1 1 | 118 41 | 5478 | -0.021034 |
| 1 1 2 1 | 19 42 1 1 | 81 42 | 5575 | -0.009775 |
| 1 1 2 1 | 25 42 1 1 | 87 42 | 5581 | -0.013400 |
| 1 1 2 1 | 35 42 1 1 | 97 42 | 5591 | -0.012569 |
| 1 1 2 1 | 43 42 1 1 | 105 42 | 5599 | -0.009047 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | 5695 | 0.012383 |
| 1 1 2 1 | 8 43 1 1 | 70 43 | 5698 | -0.009868 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | 5712 | 0.012236 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | 5713 | -0.016812 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | 5714 | 0.026838 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | 5715 | -0.015090 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | 5718 | -0.027931 |
| 1 1 2 1 | 30 43 1 1 | 92 43 | 5720 | -0.018670 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | 5721 | 0.014261 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | 5726 | 0.011974 |
| 1 1 2 1 | 39 43 1 1 | 101 43 | 5729 | -0.009745 |
| 1 1 2 1 | 31 44 1 1 | 93 44 | 5855 | -0.011288 |
| 1 1 2 1 | 32 44 1 1 | 94 44 | 5856 | 0.011445 |
| 1 1 2 1 | 33 44 1 1 | 95 44 | 5857 | -0.015319 |
| 1 1 2 1 | 37 44 1 1 | 99 44 | 5861 | 0.014366 |
| 1 1 2 1 | 39 44 1 1 | 101 44 | 5863 | 0.009654 |
| 1 1 2 1 | 25 45 1 1 | 87 45 | 5983 | 0.009735 |
| 1 1 2 1 | 28 45 1 1 | 90 45 | 5986 | -0.009276 |
| 1 1 2 1 | 32 45 1 1 | 94 45 | 5990 | 0.010936 |
| 4 1 3 1 | 11 1 1 1 | 129 1 | 129 | 0.011012 |
| 4 1 3 1 | 12 1 1 1 | 130 1 | 130 | 0.009042 |
| 4 1 3 1 | 2 41 1 1 | 120 41 | 5480 | -0.010010 |
| 4 1 3 1 | 5 41 1 1 | 123 41 | 5483 | -0.011726 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | -0.013530 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | 5888 | -0.012543 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | 5892 | 0.012715 |
| 4 1 3 1 | 14 44 1 1 | 132 44 | 5894 | 0.009166 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | 11251 | -0.009496 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | 11255 | 0.009347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.195211
Printed all double excitations greater than 0.008701
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1797 %
Double Excitation Contribution : 4.8203 %
||T1||/||T2|| : 4.4436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | -0.233041 |
| 1 2 | 2 1 | 64 | | -0.334148 |
| 1 2 | 3 1 | 65 | | -0.739813 |
| 1 2 | 4 1 | 66 | | -0.312191 |
| 1 2 | 7 1 | 69 | | 0.292572 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 11 28 1 2 | 129 84 | 11251 | 0.050923 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | 11255 | -0.050876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.195120
Printed all double excitations greater than 0.043910
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2351497225 6.3987494465
2 0.3123738181 8.5001239824
3 0.3131114720 8.5201965647
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.056650748493851
@@ 2 2 -106.979426652884456
@@ 2 3 -106.978688999038496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3609 %
Double Excitation Contribution (+/-): 0.4181 % / 1.2210 %
||T1||/||T2|| : 7.7466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.826969 |
| 1 2 | 2 1 | 64 | | -0.454683 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.027573 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.028669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.198354
Printed all double excitations greater than 0.025605
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4155 %
Double Excitation Contribution (+/-): 0.4230 % / 1.1615 %
||T1||/||T2|| : 7.8811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 65 | | -0.330504 |
| 2 1 | 1 2 | 32 | | 0.669315 |
| 2 1 | 2 2 | 33 | | -0.473587 |
| 2 1 | 3 2 | 34 | | 0.235756 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.006547 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.005468 |
| 2 1 1 1 | 16 41 2 1 | 47 41 | (+) 5407 | 0.005338 |
| 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | -0.009001 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.005115 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.005142 |
| 2 1 1 1 | 26 41 2 1 | 57 41 | (+) 5417 | 0.005425 |
| 2 1 1 1 | 26 41 2 1 | 57 41 | (-) 5417 | -0.008335 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.007268 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.010200 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.013605 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.017948 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.006058 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.008906 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | 0.014840 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.018336 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | 0.011669 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.013689 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.007684 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.009144 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | -0.005894 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.007508 |
| 2 1 1 1 | 29 42 1 1 | 29 42 | (+) 5523 | -0.005243 |
| 2 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.005572 |
| 2 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.006353 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.007041 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.008082 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.009283 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.010677 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.015588 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.018111 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.007792 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.009018 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.015156 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.018269 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.011387 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.013653 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.007735 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.009128 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.005909 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.007457 |
| 2 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | -0.005094 |
| 2 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.005575 |
| 2 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.006351 |
| 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.005556 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.005161 |
| 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | -0.008500 |
| 2 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.012751 |
| 2 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | 0.008831 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.010448 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.013518 |
| 2 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | -0.006891 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.007258 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.008148 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.012104 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.007012 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | -0.010515 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.013046 |
| 2 1 1 1 | 30 43 2 1 | 61 43 | (+) 5689 | -0.007177 |
| 2 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | 0.008637 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.005660 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.006669 |
| 2 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | 0.006218 |
| 2 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.006234 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.006005 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.005909 |
| 2 1 1 1 | 1 29 1 2 | 1 85 | (-) 11257 | 0.009236 |
| 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | -0.006083 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.005118 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | 0.007548 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.009007 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | -0.007247 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.008790 |
| 2 1 1 1 | 1 29 2 2 | 32 85 | (+) 11288 | -0.006041 |
| 2 1 1 1 | 1 29 2 2 | 32 85 | (-) 11288 | 0.007266 |
| 2 1 1 1 | 8 30 2 2 | 39 86 | (-) 11429 | 0.005606 |
| 2 1 1 1 | 3 48 1 2 | 3 104 | (+) 13805 | -0.005805 |
| 1 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.006075 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.007583 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | -0.007929 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.007950 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | 0.011595 |
| 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | -0.005846 |
| 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | 0.018452 |
| 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | -0.011268 |
| 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | 0.007256 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.014534 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.018753 |
| 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | 0.009407 |
| 1 1 2 1 | 25 42 1 1 | 87 42 | (-) 5581 | 0.006246 |
| 1 1 2 1 | 35 42 1 1 | 97 42 | (-) 5591 | 0.005853 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.005652 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.005732 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.006808 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.007872 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.010683 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.012555 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.006158 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.007059 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | -0.010828 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | 0.013050 |
| 1 1 2 1 | 30 43 1 1 | 92 43 | (+) 5720 | -0.007074 |
| 1 1 2 1 | 30 43 1 1 | 92 43 | (-) 5720 | 0.008720 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.005675 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.006660 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | -0.005584 |
| 1 1 2 1 | 33 44 1 1 | 95 44 | (-) 5857 | 0.005572 |
| 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.006179 |
| 1 1 2 1 | 32 45 1 1 | 94 45 | (-) 5990 | -0.005173 |
| 1 1 2 1 | 19 28 1 2 | 81 84 | (-) 11203 | -0.007219 |
| 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | -0.005696 |
| 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | -0.006857 |
| 4 1 3 1 | 5 41 1 1 | 123 41 | (-) 5483 | 0.005239 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | 0.005276 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | 0.006122 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.006174 |
| 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | -0.005040 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.006554 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.011127 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.005518 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.011259 |
| 4 1 3 1 | 7 38 1 2 | 125 94 | (+) 12587 | -0.006159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9205
Printed all single excitations greater than 0.198409
Printed all double excitations greater than 0.005035
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4076 %
Double Excitation Contribution (+/-): 0.4055 % / 1.1869 %
||T1||/||T2|| : 7.8613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | -0.234735 |
| 1 2 | 2 1 | 64 | | -0.296823 |
| 1 2 | 3 1 | 65 | | -0.665803 |
| 1 2 | 4 1 | 66 | | -0.298639 |
| 1 2 | 7 1 | 69 | | 0.299135 |
| 2 1 | 1 2 | 32 | | -0.343694 |
| 2 1 | 2 2 | 33 | | 0.232991 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.005307 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.006762 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.009453 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.007828 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.009598 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | -0.005305 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.007009 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.005482 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.008002 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.009308 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.007782 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.009390 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.005845 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.006999 |
| 2 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | 0.006229 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.005108 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.006649 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.006624 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.006856 |
| 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | -0.005177 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.008436 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.008397 |
| 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | 0.006244 |
| 2 1 1 1 | 10 27 2 2 | 41 83 | (-) 11029 | -0.006726 |
| 2 1 1 1 | 17 27 2 2 | 48 83 | (-) 11036 | -0.005994 |
| 2 1 1 1 | 21 28 1 2 | 21 84 | (-) 11143 | 0.006254 |
| 2 1 1 1 | 22 28 1 2 | 22 84 | (-) 11144 | 0.005465 |
| 2 1 1 1 | 27 28 1 2 | 27 84 | (-) 11149 | 0.008430 |
| 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | -0.006033 |
| 2 1 1 1 | 6 28 2 2 | 37 84 | (-) 11159 | 0.008202 |
| 2 1 1 1 | 1 29 1 2 | 1 85 | (-) 11257 | 0.018623 |
| 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | -0.012202 |
| 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | -0.006965 |
| 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | -0.008765 |
| 2 1 1 1 | 9 29 1 2 | 9 85 | (-) 11265 | -0.008885 |
| 2 1 1 1 | 10 29 1 2 | 10 85 | (-) 11266 | 0.006581 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | 0.006755 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | -0.007949 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.008846 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.010286 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | 0.015230 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.018191 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.007136 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.008479 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | -0.014605 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.017717 |
| 2 1 1 1 | 1 29 2 2 | 32 85 | (+) 11288 | -0.012242 |
| 2 1 1 1 | 1 29 2 2 | 32 85 | (-) 11288 | 0.014725 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | 0.007404 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | -0.009216 |
| 2 1 1 1 | 5 29 2 2 | 36 85 | (-) 11292 | -0.005158 |
| 2 1 1 1 | 7 29 2 2 | 38 85 | (+) 11294 | 0.005269 |
| 2 1 1 1 | 7 29 2 2 | 38 85 | (-) 11294 | -0.006593 |
| 2 1 1 1 | 9 29 2 2 | 40 85 | (+) 11296 | 0.005583 |
| 2 1 1 1 | 9 29 2 2 | 40 85 | (-) 11296 | -0.006815 |
| 2 1 1 1 | 10 29 2 2 | 41 85 | (-) 11297 | 0.005250 |
| 2 1 1 1 | 3 30 2 2 | 34 86 | (-) 11424 | 0.006084 |
| 2 1 1 1 | 4 30 2 2 | 35 86 | (-) 11425 | -0.009159 |
| 2 1 1 1 | 5 30 2 2 | 36 86 | (-) 11426 | 0.005420 |
| 2 1 1 1 | 8 30 2 2 | 39 86 | (-) 11429 | 0.010017 |
| 2 1 1 1 | 10 30 2 2 | 41 86 | (-) 11431 | 0.007475 |
| 2 1 1 1 | 11 30 2 2 | 42 86 | (-) 11432 | -0.005529 |
| 2 1 1 1 | 28 32 2 2 | 59 88 | (+) 11717 | 0.005119 |
| 2 1 1 1 | 21 34 1 2 | 21 90 | (-) 11947 | 0.008214 |
| 2 1 1 1 | 25 34 1 2 | 25 90 | (-) 11951 | -0.008978 |
| 2 1 1 1 | 27 34 1 2 | 27 90 | (-) 11953 | -0.008415 |
| 2 1 1 1 | 21 34 2 2 | 52 90 | (-) 11978 | 0.007818 |
| 2 1 1 1 | 25 34 2 2 | 56 90 | (+) 11982 | 0.005320 |
| 2 1 1 1 | 25 34 2 2 | 56 90 | (-) 11982 | -0.007492 |
| 2 1 1 1 | 27 34 2 2 | 58 90 | (+) 11984 | 0.005620 |
| 2 1 1 1 | 27 34 2 2 | 58 90 | (-) 11984 | -0.007264 |
| 2 1 1 1 | 5 35 1 2 | 5 91 | (+) 12065 | -0.007979 |
| 2 1 1 1 | 15 41 1 2 | 15 97 | (+) 12879 | 0.006263 |
| 2 1 1 1 | 17 44 1 2 | 17 100 | (+) 13283 | -0.005925 |
| 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | -0.009330 |
| 2 1 1 1 | 3 48 1 2 | 3 104 | (+) 13805 | -0.011417 |
| 2 1 1 1 | 4 48 1 2 | 4 104 | (+) 13806 | -0.005215 |
| 2 1 1 1 | 13 54 1 2 | 13 110 | (+) 14619 | 0.005662 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.006110 |
| 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | -0.009450 |
| 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | 0.005823 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.007441 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.009631 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.005239 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.006191 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.005321 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.006437 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | 0.006208 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.006395 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.005678 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.006360 |
| 1 1 2 1 | 26 27 1 2 | 88 83 | (-) 11076 | 0.005533 |
| 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | -0.009406 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.009753 |
| 1 1 2 1 | 33 27 1 2 | 95 83 | (-) 11083 | 0.008437 |
| 1 1 2 1 | 34 27 1 2 | 96 83 | (-) 11084 | -0.005269 |
| 1 1 2 1 | 12 28 1 2 | 74 84 | (-) 11196 | 0.006473 |
| 1 1 2 1 | 14 28 1 2 | 76 84 | (-) 11198 | 0.006212 |
| 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | 0.006545 |
| 1 1 2 1 | 16 28 1 2 | 78 84 | (-) 11200 | -0.009115 |
| 1 1 2 1 | 19 28 1 2 | 81 84 | (-) 11203 | -0.014772 |
| 1 1 2 1 | 22 28 1 2 | 84 84 | (-) 11206 | 0.008125 |
| 1 1 2 1 | 23 28 1 2 | 85 84 | (-) 11207 | -0.007175 |
| 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | -0.011457 |
| 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | -0.013869 |
| 1 1 2 1 | 36 28 1 2 | 98 84 | (-) 11220 | -0.006734 |
| 1 1 2 1 | 38 28 1 2 | 100 84 | (-) 11222 | -0.005399 |
| 1 1 2 1 | 51 29 1 2 | 113 85 | (+) 11369 | 0.006210 |
| 1 1 2 1 | 4 30 1 2 | 66 86 | (+) 11456 | 0.005732 |
| 1 1 2 1 | 4 30 1 2 | 66 86 | (-) 11456 | -0.008078 |
| 1 1 2 1 | 8 30 1 2 | 70 86 | (+) 11460 | -0.006375 |
| 1 1 2 1 | 8 30 1 2 | 70 86 | (-) 11460 | 0.008295 |
| 1 1 2 1 | 10 30 1 2 | 72 86 | (-) 11462 | 0.005865 |
| 1 1 2 1 | 45 33 1 2 | 107 89 | (-) 11899 | 0.006713 |
| 1 1 2 1 | 52 33 1 2 | 114 89 | (-) 11906 | 0.005814 |
| 1 1 2 1 | 49 42 1 2 | 111 98 | (+) 13109 | 0.006822 |
| 4 1 3 1 | 2 27 1 2 | 120 83 | (+) 11108 | 0.006128 |
| 4 1 3 1 | 2 27 1 2 | 120 83 | (-) 11108 | -0.008148 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | (+) 11112 | -0.006113 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | (-) 11112 | 0.007864 |
| 4 1 3 1 | 8 27 1 2 | 126 83 | (+) 11114 | -0.005608 |
| 4 1 3 1 | 8 27 1 2 | 126 83 | (-) 11114 | 0.006834 |
| 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | -0.009408 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.012663 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.022165 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.010886 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.022590 |
| 4 1 3 1 | 3 29 1 2 | 121 85 | (-) 11377 | -0.006419 |
| 4 1 3 1 | 8 29 1 2 | 126 85 | (-) 11382 | -0.005117 |
| 4 1 3 1 | 10 29 1 2 | 128 85 | (-) 11384 | -0.006342 |
| 4 1 3 1 | 6 38 1 2 | 124 94 | (+) 12586 | -0.005454 |
| 4 1 3 1 | 7 38 1 2 | 125 94 | (+) 12587 | -0.012297 |
| 4 1 3 1 | 8 38 1 2 | 126 94 | (+) 12588 | -0.005124 |
| 2 2 1 2 | 1 5 1 1 | 1 117 | (+) 15545 | -0.005493 |
| 4 2 3 2 | 1 5 1 1 | 119 117 | (-) 15663 | 0.006644 |
| 1 3 2 3 | 23 21 1 1 | 85 164 | (-) 21927 | -0.006644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198401
Printed all double excitations greater than 0.005048
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2375669055 6.4645243406
2 0.3148064596 8.5663195245
3 0.3167764615 8.6199260018
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.054233565541708
@@ 3 2 -106.976994011398858
@@ 3 3 -106.975024009547766
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0548 %
Double Excitation Contribution : 4.9452 %
||T1||/||T2|| : 4.3842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.827367 |
| 1 3 | 2 1 | 80 | | -0.439107 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.044764 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.045196 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.056529 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.058052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.194992
Printed all double excitations greater than 0.044476
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2679 %
Double Excitation Contribution : 4.7321 %
||T1||/||T2|| : 4.4869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.751148 |
| 3 1 | 2 2 | 33 | | -0.509850 |
| 3 1 | 3 2 | 34 | | 0.247775 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 1 | 1 2 | 135 | 0.009168 |
| 3 1 1 1 | 26 2 1 1 | 26 2 | 160 | 0.011012 |
| 3 1 1 1 | 27 2 1 1 | 27 2 | 161 | 0.009042 |
| 3 1 1 1 | 1 2 2 1 | 32 2 | 166 | 0.009185 |
| 3 1 1 1 | 10 41 2 1 | 41 41 | 5401 | 0.014636 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | 5402 | 0.012217 |
| 3 1 1 1 | 16 41 2 1 | 47 41 | 5407 | 0.020187 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | 5408 | -0.011494 |
| 3 1 1 1 | 26 41 2 1 | 57 41 | 5417 | 0.018694 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | 5507 | -0.018053 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | 5508 | 0.023846 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.040520 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.020130 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | 0.040888 |
| 3 1 1 1 | 21 42 1 1 | 21 42 | 5515 | 0.030621 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | 5516 | -0.020436 |
| 3 1 1 1 | 25 42 1 1 | 25 42 | 5519 | -0.010994 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | 5521 | -0.016712 |
| 3 1 1 1 | 29 42 1 1 | 29 42 | 5523 | -0.012482 |
| 3 1 1 1 | 30 42 1 1 | 30 42 | 5524 | 0.014270 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | 5538 | -0.020493 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | 5539 | 0.025772 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.041903 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.021057 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | 0.041784 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | 5546 | 0.030856 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | 5547 | -0.020781 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | 5550 | -0.011139 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | 5552 | -0.017010 |
| 3 1 1 1 | 29 42 2 1 | 60 42 | 5554 | -0.012543 |
| 3 1 1 1 | 30 42 2 1 | 61 42 | 5555 | 0.014379 |
| 3 1 1 1 | 2 43 1 1 | 2 43 | 5630 | -0.012929 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.010141 |
| 3 1 1 1 | 4 43 1 1 | 4 43 | 5632 | 0.019771 |
| 3 1 1 1 | 5 43 1 1 | 5 43 | 5633 | -0.010627 |
| 3 1 1 1 | 7 43 1 1 | 7 43 | 5635 | 0.028112 |
| 3 1 1 1 | 10 43 1 1 | 10 43 | 5638 | -0.019653 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | 5640 | 0.022742 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | 5642 | 0.029232 |
| 3 1 1 1 | 24 43 1 1 | 24 43 | 5652 | 0.014738 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | 5681 | 0.012236 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | 5682 | -0.016812 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | 5683 | 0.026838 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | 5684 | -0.015090 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | 5687 | -0.027931 |
| 3 1 1 1 | 30 43 2 1 | 61 43 | 5689 | -0.018670 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | 5690 | 0.014261 |
| 3 1 1 1 | 16 44 2 1 | 47 44 | 5809 | -0.013462 |
| 3 1 1 1 | 21 44 2 1 | 52 44 | 5814 | -0.009887 |
| 3 1 1 1 | 23 44 2 1 | 54 44 | 5816 | -0.012859 |
| 3 1 1 1 | 5 46 1 1 | 5 46 | 6035 | -0.009478 |
| 3 1 1 1 | 1 46 2 1 | 32 46 | 6062 | 0.009233 |
| 3 1 1 1 | 5 46 2 1 | 36 46 | 6066 | -0.010148 |
| 4 1 2 1 | 3 41 1 1 | 65 41 | 5425 | 0.013635 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | 5695 | 0.011974 |
| 4 1 2 1 | 8 43 1 1 | 70 43 | 5698 | -0.009745 |
| 1 1 3 1 | 8 1 1 1 | 86 1 | 86 | 0.010495 |
| 1 1 3 1 | 9 1 1 1 | 87 1 | 87 | 0.009697 |
| 1 1 3 1 | 51 1 1 1 | 129 1 | 129 | 0.010988 |
| 1 1 3 1 | 52 1 1 1 | 130 1 | 130 | 0.009034 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.010809 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.018058 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | 5456 | 0.018191 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.017424 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | 5458 | -0.026647 |
| 1 1 3 1 | 21 41 1 1 | 99 41 | 5459 | 0.013412 |
| 1 1 3 1 | 23 41 1 1 | 101 41 | 5461 | -0.041666 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | 0.010470 |
| 1 1 3 1 | 26 41 1 1 | 104 41 | 5464 | 0.025470 |
| 1 1 3 1 | 27 41 1 1 | 105 41 | 5465 | -0.016250 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | 5466 | -0.032646 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | 5468 | -0.042059 |
| 1 1 3 1 | 38 41 1 1 | 116 41 | 5476 | 0.010113 |
| 1 1 3 1 | 40 41 1 1 | 118 41 | 5478 | -0.021034 |
| 1 1 3 1 | 42 41 1 1 | 120 41 | 5480 | -0.010010 |
| 1 1 3 1 | 45 41 1 1 | 123 41 | 5483 | -0.011726 |
| 1 1 3 1 | 3 42 1 1 | 81 42 | 5575 | -0.009775 |
| 1 1 3 1 | 9 42 1 1 | 87 42 | 5581 | -0.013400 |
| 1 1 3 1 | 19 42 1 1 | 97 42 | 5591 | -0.012569 |
| 1 1 3 1 | 27 42 1 1 | 105 42 | 5599 | -0.009047 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | -0.013530 |
| 1 1 3 1 | 6 43 1 1 | 84 43 | 5712 | 0.015427 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | 5713 | -0.019353 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | 5714 | 0.028392 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | 5715 | -0.016417 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | 5718 | -0.028990 |
| 1 1 3 1 | 14 43 1 1 | 92 43 | 5720 | -0.018764 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | 5721 | 0.014739 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | 5726 | 0.012383 |
| 1 1 3 1 | 23 43 1 1 | 101 43 | 5729 | -0.009868 |
| 1 1 3 1 | 17 44 1 1 | 95 44 | 5857 | -0.012543 |
| 1 1 3 1 | 21 44 1 1 | 99 44 | 5861 | 0.012715 |
| 1 1 3 1 | 23 44 1 1 | 101 44 | 5863 | 0.009166 |
| 1 1 3 1 | 46 44 1 1 | 124 44 | 5886 | -0.011288 |
| 1 1 3 1 | 47 44 1 1 | 125 44 | 5887 | 0.011445 |
| 1 1 3 1 | 48 44 1 1 | 126 44 | 5888 | -0.015319 |
| 1 1 3 1 | 52 44 1 1 | 130 44 | 5892 | 0.014366 |
| 1 1 3 1 | 54 44 1 1 | 132 44 | 5894 | 0.009654 |
| 1 1 3 1 | 9 45 1 1 | 87 45 | 5983 | 0.009735 |
| 1 1 3 1 | 12 45 1 1 | 90 45 | 5986 | -0.009276 |
| 1 1 3 1 | 16 45 1 1 | 94 45 | 5990 | 0.010936 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | 14066 | -0.009496 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | 14070 | 0.009347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.195211
Printed all double excitations greater than 0.008701
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1797 %
Double Excitation Contribution : 4.8203 %
||T1||/||T2|| : 4.4436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | -0.233041 |
| 1 3 | 2 1 | 80 | | -0.334148 |
| 1 3 | 3 1 | 81 | | -0.739813 |
| 1 3 | 4 1 | 82 | | -0.312191 |
| 1 3 | 7 1 | 85 | | 0.292572 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 52 49 1 2 | 130 105 | 14066 | 0.050923 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | 14070 | -0.050876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.195120
Printed all double excitations greater than 0.043910
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2351497225 6.3987494465
2 0.3123738181 8.5001239824
3 0.3131114720 8.5201965647
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.056650748493880
@@ 3 2 -106.979426652884456
@@ 3 3 -106.978688999038511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3609 %
Double Excitation Contribution (+/-): 0.4181 % / 1.2210 %
||T1||/||T2|| : 7.7466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.826969 |
| 1 3 | 2 1 | 80 | | -0.454683 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.027573 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.028669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.198354
Printed all double excitations greater than 0.025605
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4155 %
Double Excitation Contribution (+/-): 0.4230 % / 1.1615 %
||T1||/||T2|| : 7.8811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 81 | | -0.330504 |
| 3 1 | 1 2 | 32 | | 0.669315 |
| 3 1 | 2 2 | 33 | | -0.473587 |
| 3 1 | 3 2 | 34 | | 0.235756 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.006547 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.005468 |
| 3 1 1 1 | 16 41 2 1 | 47 41 | (+) 5407 | 0.005338 |
| 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | -0.009001 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.005115 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.005142 |
| 3 1 1 1 | 26 41 2 1 | 57 41 | (+) 5417 | 0.005425 |
| 3 1 1 1 | 26 41 2 1 | 57 41 | (-) 5417 | -0.008335 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.008082 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.010677 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.018111 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.009018 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.018269 |
| 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.013653 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.009128 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.007457 |
| 3 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.005575 |
| 3 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.006351 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.007268 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.010200 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.013605 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.017948 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.006058 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.008906 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.014840 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.018336 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.011669 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.013689 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.007684 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.009144 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.005894 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.007508 |
| 3 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | -0.005243 |
| 3 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.005572 |
| 3 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.006353 |
| 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.005556 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.005161 |
| 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | -0.008500 |
| 3 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.012751 |
| 3 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | 0.008831 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.010448 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.013518 |
| 3 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | -0.006891 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.005732 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.007872 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.012555 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.007059 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.013050 |
| 3 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | 0.008720 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.006660 |
| 3 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | 0.006218 |
| 3 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.006234 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.006005 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.005909 |
| 3 1 1 1 | 20 49 2 2 | 51 105 | (-) 13987 | -0.007219 |
| 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | -0.005696 |
| 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | -0.006857 |
| 3 1 1 1 | 2 50 1 2 | 2 106 | (-) 14072 | 0.009236 |
| 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | -0.006083 |
| 3 1 1 1 | 9 51 2 2 | 40 107 | (-) 14244 | 0.005606 |
| 4 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.006075 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.005584 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.007583 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | -0.007929 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.007950 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | 0.011595 |
| 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | -0.005846 |
| 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | 0.018452 |
| 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | -0.011268 |
| 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | 0.007256 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.014534 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.018753 |
| 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | 0.009407 |
| 1 1 3 1 | 45 41 1 1 | 123 41 | (-) 5483 | 0.005239 |
| 1 1 3 1 | 9 42 1 1 | 87 42 | (-) 5581 | 0.006246 |
| 1 1 3 1 | 19 42 1 1 | 97 42 | (-) 5591 | 0.005853 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | 0.005276 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.007258 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.008148 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.012104 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.007012 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | -0.010515 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | 0.013046 |
| 1 1 3 1 | 14 43 1 1 | 92 43 | (+) 5720 | -0.007177 |
| 1 1 3 1 | 14 43 1 1 | 92 43 | (-) 5720 | 0.008637 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.005660 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.006669 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | -0.005652 |
| 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | 0.006122 |
| 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.006174 |
| 1 1 3 1 | 48 44 1 1 | 126 44 | (-) 5888 | 0.005572 |
| 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.006179 |
| 1 1 3 1 | 16 45 1 1 | 94 45 | (-) 5990 | -0.005173 |
| 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.005118 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.009007 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.008790 |
| 1 1 3 1 | 27 49 1 2 | 105 105 | (-) 14041 | 0.007266 |
| 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | -0.005040 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.006554 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.011127 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.005518 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.011259 |
| 1 2 3 2 | 17 3 1 1 | 95 115 | (+) 15371 | -0.006159 |
| 1 2 3 2 | 29 12 1 1 | 107 124 | (+) 16589 | -0.005805 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | -0.015156 |
| 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | -0.011387 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.007735 |
| 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | 0.005909 |
| 4 2 1 1 | 12 16 1 2 | 12 47 | (+) 27652 | 0.005094 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.006808 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.010683 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.006158 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | 0.010828 |
| 3 2 2 1 | 12 17 1 2 | 44 48 | (+) 27778 | 0.007074 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.005675 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.007041 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.009283 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.015588 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.007792 |
| 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | 0.007247 |
| 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | -0.007548 |
| 2 1 3 2 | 22 40 1 1 | 85 102 | (+) 32895 | 0.006041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9205
Printed all single excitations greater than 0.198409
Printed all double excitations greater than 0.005035
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4076 %
Double Excitation Contribution (+/-): 0.4055 % / 1.1869 %
||T1||/||T2|| : 7.8613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | -0.234735 |
| 1 3 | 2 1 | 80 | | -0.296823 |
| 1 3 | 3 1 | 81 | | -0.665803 |
| 1 3 | 4 1 | 82 | | -0.298639 |
| 1 3 | 7 1 | 85 | | 0.299135 |
| 3 1 | 1 2 | 32 | | -0.343694 |
| 3 1 | 2 2 | 33 | | 0.232991 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.005482 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.009308 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.009390 |
| 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.006999 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.005307 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.006762 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.009453 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.007828 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.009598 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.005305 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.007009 |
| 3 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | 0.006229 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.005108 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.006649 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.006191 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.006437 |
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.006395 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.006360 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.008436 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.008397 |
| 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | 0.006244 |
| 3 1 1 1 | 11 48 1 2 | 11 104 | (-) 13813 | -0.006726 |
| 3 1 1 1 | 18 48 1 2 | 18 104 | (-) 13820 | -0.005994 |
| 3 1 1 1 | 28 48 2 2 | 59 104 | (-) 13861 | -0.008148 |
| 3 1 1 1 | 7 49 1 2 | 7 105 | (-) 13943 | 0.008202 |
| 3 1 1 1 | 13 49 2 2 | 44 105 | (-) 13980 | 0.006473 |
| 3 1 1 1 | 15 49 2 2 | 46 105 | (-) 13982 | 0.006212 |
| 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | 0.006545 |
| 3 1 1 1 | 17 49 2 2 | 48 105 | (-) 13984 | -0.009115 |
| 3 1 1 1 | 20 49 2 2 | 51 105 | (-) 13987 | -0.014772 |
| 3 1 1 1 | 23 49 2 2 | 54 105 | (-) 13990 | 0.008125 |
| 3 1 1 1 | 24 49 2 2 | 55 105 | (-) 13991 | -0.007175 |
| 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | -0.011457 |
| 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | -0.013869 |
| 3 1 1 1 | 2 50 1 2 | 2 106 | (-) 14072 | 0.018623 |
| 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | -0.012202 |
| 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | -0.006965 |
| 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | -0.008765 |
| 3 1 1 1 | 10 50 1 2 | 10 106 | (-) 14080 | -0.008885 |
| 3 1 1 1 | 11 50 1 2 | 11 106 | (-) 14081 | 0.006581 |
| 3 1 1 1 | 5 51 1 2 | 5 107 | (-) 14209 | -0.008078 |
| 3 1 1 1 | 9 51 1 2 | 9 107 | (-) 14213 | 0.008295 |
| 3 1 1 1 | 11 51 1 2 | 11 107 | (-) 14215 | 0.005865 |
| 3 1 1 1 | 4 51 2 2 | 35 107 | (-) 14239 | 0.006084 |
| 3 1 1 1 | 5 51 2 2 | 36 107 | (-) 14240 | -0.009159 |
| 3 1 1 1 | 6 51 2 2 | 37 107 | (-) 14241 | 0.005420 |
| 3 1 1 1 | 9 51 2 2 | 40 107 | (-) 14244 | 0.010017 |
| 3 1 1 1 | 11 51 2 2 | 42 107 | (-) 14246 | 0.007475 |
| 3 1 1 1 | 12 51 2 2 | 43 107 | (-) 14247 | -0.005529 |
| 3 1 1 1 | 29 53 1 2 | 29 109 | (+) 14501 | 0.005119 |
| 3 1 1 1 | 22 55 1 2 | 22 111 | (-) 14762 | 0.008214 |
| 3 1 1 1 | 26 55 1 2 | 26 111 | (-) 14766 | -0.008978 |
| 3 1 1 1 | 28 55 1 2 | 28 111 | (-) 14768 | -0.008415 |
| 4 1 2 1 | 1 48 1 2 | 63 104 | (-) 13865 | 0.007864 |
| 4 1 2 1 | 3 48 1 2 | 65 104 | (-) 13867 | 0.006834 |
| 4 1 2 1 | 6 49 1 2 | 68 105 | (-) 14004 | -0.006734 |
| 4 1 2 1 | 8 49 1 2 | 70 105 | (-) 14006 | -0.005399 |
| 4 1 2 1 | 15 54 1 2 | 77 110 | (-) 14683 | 0.006713 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.006110 |
| 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | -0.009450 |
| 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | 0.005823 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.007441 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.009631 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.006624 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.006856 |
| 1 1 3 1 | 45 35 1 2 | 123 91 | (-) 12183 | -0.006644 |
| 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | -0.005177 |
| 1 1 3 1 | 11 48 1 2 | 89 104 | (-) 13891 | 0.005533 |
| 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | -0.009406 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.009753 |
| 1 1 3 1 | 18 48 1 2 | 96 104 | (-) 13898 | 0.008437 |
| 1 1 3 1 | 19 48 1 2 | 97 104 | (-) 13899 | -0.005269 |
| 1 1 3 1 | 47 48 1 2 | 125 104 | (-) 13927 | 0.006254 |
| 1 1 3 1 | 48 48 1 2 | 126 104 | (-) 13928 | 0.005465 |
| 1 1 3 1 | 53 48 1 2 | 131 104 | (-) 13933 | 0.008430 |
| 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | -0.006033 |
| 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | -0.007949 |
| 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.010286 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.018191 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.008479 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.017717 |
| 1 1 3 1 | 27 49 1 2 | 105 105 | (-) 14041 | 0.014725 |
| 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | -0.009216 |
| 1 1 3 1 | 31 49 1 2 | 109 105 | (-) 14045 | -0.005158 |
| 1 1 3 1 | 33 49 1 2 | 111 105 | (-) 14047 | -0.006593 |
| 1 1 3 1 | 35 49 1 2 | 113 105 | (-) 14049 | -0.006815 |
| 1 1 3 1 | 36 49 1 2 | 114 105 | (-) 14050 | 0.005250 |
| 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | -0.009408 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.012663 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.022165 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.010886 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.022590 |
| 1 1 3 1 | 5 50 1 2 | 83 106 | (+) 14153 | 0.006210 |
| 1 1 3 1 | 13 50 1 2 | 91 106 | (-) 14161 | -0.006419 |
| 1 1 3 1 | 18 50 1 2 | 96 106 | (-) 14166 | -0.005117 |
| 1 1 3 1 | 20 50 1 2 | 98 106 | (-) 14168 | -0.006342 |
| 1 1 3 1 | 6 54 1 2 | 84 110 | (-) 14690 | 0.005814 |
| 1 1 3 1 | 47 54 1 2 | 125 110 | (-) 14731 | 0.007818 |
| 1 1 3 1 | 51 54 1 2 | 129 110 | (-) 14735 | -0.007492 |
| 1 1 3 1 | 53 54 1 2 | 131 110 | (-) 14737 | -0.007264 |
| 1 1 3 1 | 31 55 1 2 | 109 111 | (+) 14849 | -0.007979 |
| 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | -0.009330 |
| 1 2 3 2 | 16 3 1 1 | 94 115 | (+) 15370 | -0.005454 |
| 1 2 3 2 | 17 3 1 1 | 95 115 | (+) 15371 | -0.012297 |
| 1 2 3 2 | 18 3 1 1 | 96 115 | (+) 15372 | -0.005124 |
| 1 2 3 2 | 41 5 1 1 | 119 117 | (+) 15663 | 0.006263 |
| 1 2 3 2 | 3 7 1 1 | 81 119 | (+) 15893 | 0.006822 |
| 1 2 3 2 | 43 8 1 1 | 121 120 | (+) 16067 | -0.005925 |
| 1 2 3 2 | 29 12 1 1 | 107 124 | (+) 16589 | -0.011417 |
| 1 2 3 2 | 30 12 1 1 | 108 124 | (+) 16590 | -0.005215 |
| 1 2 3 2 | 39 18 1 1 | 117 130 | (+) 17403 | 0.005662 |
| 1 2 3 2 | 27 25 1 1 | 105 137 | (+) 18329 | -0.005493 |
| 1 2 3 2 | 11 26 1 1 | 89 138 | (-) 18447 | -0.006644 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.007782 |
| 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | 0.005845 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.005239 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.005321 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.008002 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | -0.006208 |
| 4 1 1 2 | 16 32 2 1 | 32 94 | (+) 32090 | -0.006128 |
| 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.005678 |
| 4 1 1 2 | 4 38 1 1 | 4 100 | (+) 32626 | 0.006113 |
| 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | 0.014605 |
| 4 1 1 2 | 6 38 1 1 | 6 100 | (+) 32628 | 0.006375 |
| 4 1 1 2 | 9 38 1 1 | 9 100 | (+) 32631 | -0.005320 |
| 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | -0.007404 |
| 4 1 1 2 | 13 52 2 1 | 29 114 | (+) 33967 | -0.005583 |
| 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | -0.006755 |
| 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | -0.015230 |
| 3 1 2 2 | 2 32 1 1 | 34 94 | (+) 32092 | -0.005732 |
| 3 1 2 2 | 11 49 1 1 | 43 111 | (+) 33699 | -0.005269 |
| 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.008846 |
| 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.007136 |
| 2 1 3 2 | 21 40 1 1 | 84 102 | (+) 32894 | 0.005608 |
| 2 1 3 2 | 22 40 1 1 | 85 102 | (+) 32895 | 0.012242 |
| 2 1 3 2 | 26 40 1 1 | 89 102 | (+) 32899 | -0.005620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198401
Printed all double excitations greater than 0.005048
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 34406
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2965529619 8.0696165854
2 0.2978089113 8.1037927054
3 0.3706585054 10.0861310007
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.995247509100466
@@ 4 2 -106.993991559760786
@@ 4 3 -106.921141965637972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9935 %
Double Excitation Contribution : 5.0065 %
||T1||/||T2|| : 4.3559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.543722 |
| 2 3 | 2 1 | 65 | | -0.359266 |
| 3 2 | 1 1 | 33 | | 0.543722 |
| 3 2 | 2 1 | 34 | | -0.359265 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.010943 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.010889 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.010889 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.010943 |
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.010417 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.009123 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.022863 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | -0.011232 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.012543 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.015941 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.024752 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.013747 |
| 4 1 1 1 | 14 9 1 2 | 14 65 | 23986 | 0.009184 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.013287 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.012484 |
| 4 1 1 1 | 5 9 2 2 | 21 65 | 23993 | 0.009103 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.013683 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.009980 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.013254 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.017471 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.022467 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.037439 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.019066 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.037732 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.029168 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.020323 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.011533 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.014981 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013749 |
| 3 1 2 1 | 26 5 1 2 | 58 61 | 23654 | 0.010881 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.025179 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.017794 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.013737 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.010417 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.011356 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.014093 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.020519 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.011911 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.011642 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.010489 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.010728 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.010392 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.009827 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.015590 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.023623 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.014648 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.009744 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.018739 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.015154 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.019014 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.030761 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.015590 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.029972 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.022582 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.015552 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.011586 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.010421 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.011134 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.015170 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.011234 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.012699 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.015503 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.020352 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.013302 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.010777 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.010728 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.010392 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.009827 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.015590 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.023623 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.017471 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.022467 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.037439 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.019066 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.037732 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.029168 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.020323 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.011533 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.014981 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013749 |
| 4 2 1 2 | 15 7 2 1 | 31 119 | 29079 | 0.010881 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.011134 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.015170 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.011234 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.012699 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.015503 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.015941 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.024753 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.013747 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.025179 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.017794 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.013737 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.010417 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.014648 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.009744 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.018739 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.022863 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | -0.011232 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.011356 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.011642 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.010489 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.010417 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.009123 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.013683 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.009980 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.013254 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.015154 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.019014 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.030762 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.015590 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.029972 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.022582 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.015552 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.011586 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.010421 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.014093 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.020519 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.011911 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.020352 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.013303 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.010777 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.012543 |
| 2 2 3 2 | 18 10 1 1 | 81 122 | 29411 | 0.009184 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.013287 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.012484 |
| 2 2 3 2 | 25 10 1 1 | 88 122 | 29418 | 0.009103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.194929
Printed all double excitations greater than 0.008950
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2156 %
Double Excitation Contribution : 4.7844 %
||T1||/||T2|| : 4.4611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.546142 |
| 2 3 | 2 1 | 65 | | 0.358166 |
| 3 2 | 1 1 | 33 | | 0.546142 |
| 3 2 | 2 1 | 34 | | -0.358165 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.011011 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.011011 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.011011 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | -0.011011 |
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.010437 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.009130 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.022973 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | -0.011287 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.008771 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.008994 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.013641 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.023413 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.012996 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.010946 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.011598 |
| 4 1 1 1 | 5 9 2 2 | 21 65 | 23993 | 0.008807 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.013729 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.010011 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.013308 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.014996 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.020881 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.036688 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.018571 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.037559 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.029207 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.020278 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.011522 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.014959 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013765 |
| 3 1 2 1 | 26 5 1 2 | 58 61 | 23654 | 0.010875 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.024665 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.017612 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.013529 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.010274 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.011029 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.013641 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.020144 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.011621 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.010946 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.010216 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.010771 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.010435 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.009890 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.015658 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.023739 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.014714 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.009800 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.018832 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.014996 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.018846 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.030664 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.015534 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.030043 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.022723 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.015612 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.011654 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.010491 |
| 2 1 3 1 | 26 5 1 2 | 89 61 | 23685 | 0.008838 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.011110 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.015140 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.011220 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.012681 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.015478 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.020197 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.013323 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.010712 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.010771 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.010435 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.009890 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.015658 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.023739 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.014996 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.020881 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.036688 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.018571 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.037559 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.029207 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.020278 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.011522 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.014959 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013765 |
| 4 2 1 2 | 15 7 2 1 | 31 119 | 29079 | -0.010875 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.011110 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.015140 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.011220 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.012681 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.015478 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.013641 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.023413 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.012996 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.024665 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.017612 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.013529 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.010274 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.014714 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.009800 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.018832 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.022973 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | 0.011287 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | 0.008771 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.011029 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.010946 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.010216 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.010437 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.009130 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.013729 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.010011 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | -0.013308 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.014996 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.018846 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.030664 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.015534 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.030043 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.022723 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.015612 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.011654 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | 0.010491 |
| 2 2 3 2 | 31 6 1 1 | 94 118 | 29048 | -0.008838 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.013641 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.020144 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.011621 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.020197 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.013323 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.010712 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.008994 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.010946 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.011598 |
| 2 2 3 2 | 25 10 1 1 | 88 122 | 29418 | -0.008807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.195157
Printed all double excitations greater than 0.008749
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1641 %
Double Excitation Contribution : 4.8359 %
||T1||/||T2|| : 4.4361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.402705 |
| 2 3 | 2 1 | 65 | | 0.523629 |
| 3 2 | 1 1 | 33 | | 0.402761 |
| 3 2 | 2 1 | 34 | | 0.523703 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 2 1 1 | 91 2 | 225 | -0.010527 |
| 1 2 3 1 | 49 2 1 1 | 127 2 | 261 | 0.010501 |
| 3 1 1 2 | 2 9 1 1 | 2 71 | 9382 | 0.010500 |
| 3 1 1 2 | 2 45 1 1 | 2 107 | 14206 | 0.010526 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.016686 |
| 4 1 1 1 | 15 6 1 2 | 15 62 | 23705 | 0.009992 |
| 4 1 1 1 | 16 6 1 2 | 16 62 | 23706 | 0.008816 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | 0.013130 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | -0.009762 |
| 4 1 1 1 | 15 6 2 2 | 31 62 | 23721 | 0.012823 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.014135 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.022569 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.035453 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.018996 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | -0.012092 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.013031 |
| 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | -0.009849 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.010384 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.010010 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.012832 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.014172 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.027588 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.012417 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.027594 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.023178 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.014771 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.010632 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.010982 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.036354 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.027713 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.019756 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | -0.011213 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.014601 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.013147 |
| 3 1 2 1 | 12 7 1 2 | 44 63 | 23828 | 0.010582 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.011189 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.019504 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.028822 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.015858 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | 0.010743 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.010684 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.018005 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.009332 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.009110 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.013689 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.010992 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.010792 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.022367 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.009203 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.021422 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.018421 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.011018 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | 0.010439 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.010026 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.009151 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.015268 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.022727 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.014679 |
| 2 1 3 1 | 16 6 1 2 | 79 62 | 23769 | -0.008945 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.018369 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.022365 |
| 2 1 3 1 | 29 6 1 2 | 92 62 | 23782 | -0.011071 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.028874 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.021255 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.015235 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.011364 |
| 2 1 3 1 | 11 7 1 2 | 74 63 | 23858 | -0.009942 |
| 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.009297 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.010682 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.018003 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.012830 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.014170 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.027584 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.012415 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.027591 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.023175 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.014769 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.010630 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.010981 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.010438 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.010025 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.009150 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.015266 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.022723 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.014677 |
| 4 2 1 2 | 5 8 2 1 | 21 120 | 29163 | -0.008943 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.018366 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.022362 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.022567 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.035448 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.018993 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.036349 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.027710 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.019754 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | -0.011212 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.014599 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.013145 |
| 4 2 1 2 | 1 9 2 1 | 17 121 | 29253 | 0.010580 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.009330 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.009109 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.013687 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.016684 |
| 3 2 2 2 | 19 7 1 1 | 51 119 | 29099 | 0.009991 |
| 3 2 2 2 | 20 7 1 1 | 52 119 | 29100 | 0.008815 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | 0.013128 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | -0.009760 |
| 3 2 2 2 | 2 8 1 1 | 34 120 | 29176 | -0.011069 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.011188 |
| 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | -0.009848 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | 0.010742 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.010383 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.010009 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.010990 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.010790 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.022364 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.009202 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.021419 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.018419 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.011016 |
| 2 2 3 2 | 4 7 1 1 | 67 119 | 29115 | 0.012822 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.019501 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.028818 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.015856 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.028870 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.021252 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015233 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | -0.011363 |
| 2 2 3 2 | 16 8 1 1 | 79 120 | 29221 | -0.009941 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.014133 |
| 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.009296 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | -0.012090 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.013029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.195104
Printed all double excitations greater than 0.008796
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 68718
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2936808345 7.9914620216
2 0.2974379763 8.0936990516
3 0.3699747683 10.0675255686
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.998119636558940
@@ 4 2 -106.994362494726019
@@ 4 3 -106.921825702705092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4542 %
Double Excitation Contribution (+/-): 0.3639 % / 1.1819 %
||T1||/||T2|| : 7.9807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.542037 |
| 2 3 | 2 1 | 65 | | -0.369665 |
| 2 3 | 3 1 | 66 | | 0.199964 |
| 3 2 | 1 1 | 33 | | 0.542036 |
| 3 2 | 2 1 | 34 | | -0.369665 |
| 3 2 | 3 1 | 35 | | 0.199964 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | (-) 91 | 0.005398 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | -0.005454 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | 0.005454 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | (-) 14205 | 0.005398 |
| 4 1 1 1 | 13 4 2 2 | 29 60 | (-) 23531 | -0.005188 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.009516 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.011443 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | 0.005621 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.006857 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.011956 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.006573 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.005910 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.006474 |
| 4 1 1 1 | 5 9 2 2 | 21 65 | (-) 23993 | -0.005069 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | 0.005108 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.006823 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.004978 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | (-) 23547 | -0.006614 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.007356 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.010255 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.018104 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.009173 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.018644 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.014524 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.010086 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.005740 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007464 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006850 |
| 3 1 2 1 | 26 5 1 2 | 58 61 | (-) 23654 | -0.005442 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.012716 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.009157 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.006991 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.005350 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.005628 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.005902 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.009618 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.005558 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | (-) 24022 | -0.005234 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.005395 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.005215 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.006689 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.007825 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.009940 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.011827 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.006265 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.007352 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.007724 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.009380 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.005888 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.008332 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.010820 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.014668 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.005136 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.007376 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.011918 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.014740 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.009210 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.011230 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.006172 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.007691 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.005757 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | 0.005187 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.005811 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.006444 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.007890 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.005004 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.005843 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.005407 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.006592 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.006686 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.008045 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.007943 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.010184 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.005429 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.006833 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.005449 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.005395 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.005215 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.006689 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.007825 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.009940 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.011827 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.007356 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.010255 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.018104 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.009173 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.018644 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.014524 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.010086 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.005740 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.007464 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006850 |
| 4 2 1 2 | 15 7 2 1 | 31 119 | (-) 29079 | -0.005442 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.005811 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.006444 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.007890 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.005004 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.005843 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.005407 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.006592 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.006686 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.008045 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.006857 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.011956 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.006573 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.012716 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.009157 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.006991 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.005350 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.006265 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.007352 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.007724 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.009380 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.009516 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.011443 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | 0.005621 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.010820 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.005902 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | (-) 29385 | -0.005234 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.005136 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.009210 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | 0.005429 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.006172 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | (-) 28925 | -0.005188 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | 0.005108 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.006823 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.004978 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | (-) 28941 | -0.006614 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.005888 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.008332 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.014668 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.007376 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.014740 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.011230 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.007691 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.005757 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | 0.005187 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.005628 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.009618 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.005558 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.010184 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.006833 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.005449 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.005910 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.006474 |
| 2 2 3 2 | 25 10 1 1 | 88 122 | (-) 29418 | -0.005069 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.011918 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.007943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198448
Printed all double excitations greater than 0.004973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3837 %
Double Excitation Contribution (+/-): 0.3756 % / 1.2407 %
||T1||/||T2|| : 7.8019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.554219 |
| 2 3 | 2 1 | 65 | | 0.364231 |
| 3 2 | 1 1 | 33 | | 0.554219 |
| 3 2 | 2 1 | 34 | | -0.364229 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | (-) 91 | 0.005544 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | -0.005544 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | -0.005544 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | (-) 14205 | -0.005544 |
| 4 1 1 1 | 13 4 2 2 | 29 60 | (-) 23531 | -0.005313 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.009693 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.011662 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | 0.005728 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.006229 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.007900 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.012416 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.006849 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.006519 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.006304 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | 0.005226 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.006973 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.005088 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | (-) 23547 | -0.006752 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.008812 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.011343 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.018988 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.009665 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.019212 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.014890 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.010362 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.005888 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007654 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.007021 |
| 3 1 2 1 | 26 5 1 2 | 58 61 | (-) 23654 | -0.005572 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.012727 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.009054 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.006955 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.005306 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.005752 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.006071 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.009616 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.005621 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.005500 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.005317 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.006819 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.007971 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.010136 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.012061 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.006371 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.007478 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.007868 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.009562 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.006124 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.008645 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.011396 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.015111 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.005413 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.007589 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.012485 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.015066 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.009540 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.011445 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.006418 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.007840 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.005850 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | 0.005283 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.005703 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.006312 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.007731 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.005729 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.005293 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.006463 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.006545 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.007881 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.008172 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.010052 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.005418 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.006655 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.005363 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.005500 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.005317 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.006819 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.007971 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.010136 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.012061 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.008812 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.011343 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.018988 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.009665 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.019212 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.014890 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.010362 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.005888 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007654 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.007021 |
| 4 2 1 2 | 15 7 2 1 | 31 119 | (-) 29079 | 0.005572 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.005703 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.006312 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.007731 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.005729 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.005293 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.006463 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.006545 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.007881 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.007900 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.012416 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.006849 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.012727 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.009054 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.006955 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.005306 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.006370 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.007478 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.007867 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.009562 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.009693 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.011662 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | -0.005728 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.011396 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.006071 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.005413 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.009540 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.005418 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.006418 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | (-) 28925 | 0.005313 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | -0.005226 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.006973 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.005088 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | (-) 28941 | 0.006752 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.006124 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.008645 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.015111 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.007589 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.015066 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.011445 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.007840 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.005850 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | -0.005283 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.005752 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.009616 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.005621 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.010052 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.006655 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.005363 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.006229 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | -0.006519 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.006304 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.012485 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.008172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.198377
Printed all double excitations greater than 0.005085
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3578 %
Double Excitation Contribution (+/-): 0.4188 % / 1.2234 %
||T1||/||T2|| : 7.7391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.423150 |
| 2 3 | 2 1 | 65 | | 0.519433 |
| 3 2 | 1 1 | 33 | | 0.423331 |
| 3 2 | 2 1 | 34 | | 0.519691 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 2 1 1 | 91 2 | (-) 225 | 0.005187 |
| 1 2 3 1 | 49 2 1 1 | 127 2 | (-) 261 | -0.005226 |
| 3 1 1 2 | 2 9 1 1 | 2 71 | (-) 9382 | 0.005223 |
| 3 1 1 2 | 2 45 1 1 | 2 107 | (-) 14206 | 0.005184 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.007274 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.008755 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | -0.006521 |
| 4 1 1 1 | 15 6 2 2 | 31 62 | (-) 23721 | -0.006370 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.008351 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.009394 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.017429 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.008693 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | 0.005978 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | -0.006434 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.005450 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | (-) 23547 | -0.005254 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.005747 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.008788 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.014599 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.007078 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.014631 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.012134 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.007815 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.005608 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.005762 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.017852 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.013774 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009720 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | 0.005539 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.007221 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | (-) 23827 | 0.006513 |
| 3 1 2 1 | 12 7 1 2 | 44 63 | (-) 23828 | -0.005259 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.007278 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.007445 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.011380 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.014131 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.007007 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | (-) 24196 | -0.005263 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.005608 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.008098 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.009430 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.005933 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.007183 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.011238 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.007331 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.010748 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.011874 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.006316 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.005507 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.009824 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.011418 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.008152 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.009627 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.005857 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | -0.005211 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.006370 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.007622 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.009419 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.011321 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | 0.006182 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.007316 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.007480 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.009144 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.009217 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.011131 |
| 2 1 3 1 | 29 6 1 2 | 92 62 | (-) 23782 | 0.005509 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011353 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.014121 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.008656 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.010585 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.005937 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.007473 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | (-) 23856 | 0.005605 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.005606 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.008095 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.009426 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.005745 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.008785 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.014594 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.007076 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.014625 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.012129 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.007811 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.005606 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.005759 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.005209 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.006367 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.007618 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.009414 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.011315 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.006179 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.007312 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.007477 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.009139 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.009212 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.011125 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.009389 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.017420 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.008688 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.017843 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.013767 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009715 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | 0.005536 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.007217 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | (-) 29252 | 0.006509 |
| 4 2 1 2 | 1 9 2 1 | 17 121 | (-) 29253 | -0.005257 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.005931 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.007180 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.007271 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.008751 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | -0.006517 |
| 3 2 2 2 | 2 8 1 1 | 34 120 | (-) 29176 | 0.005506 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.011232 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.007275 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.010744 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.011374 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.006313 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | (-) 29559 | -0.005260 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.008149 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.008652 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.005934 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.005448 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | (-) 28941 | -0.005252 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.007328 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.011869 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.005505 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.011413 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.009622 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.005855 |
| 2 2 3 2 | 4 7 1 1 | 67 119 | (-) 29115 | -0.006367 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.007441 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.014124 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.007003 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.014114 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.010580 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007470 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | (-) 29219 | 0.005602 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.008348 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | 0.005975 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | -0.006431 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.009819 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.198351
Printed all double excitations greater than 0.005126
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 174
Number of t2 amplitudes : 37780
Total number of amplitudes in ccsd : 37954
Iter. 1: Coupled cluster RSTAR energy : -107.2918004710206077
Iter. 1: Coupled cluster CC3 energy : -107.3031178298312227
Iter. 2: Coupled cluster CC3 energy : -107.3024282843555142
Iter. 3: Coupled cluster CC3 energy : -107.3025417793389096
Iter. 4: Coupled cluster CC3 energy : -107.3026302072183000
Iter. 5: Coupled cluster CC3 energy : -107.3026418362180010
Iter. 6: Coupled cluster CC3 energy : -107.3026322042226468
Iter. 7: Coupled cluster CC3 energy : -107.3026326838678131
Iter. 8: Coupled cluster CC3 energy : -107.3026337726246169
Iter. 9: Coupled cluster CC3 energy : -107.3026334905945589
Iter. 10: Coupled cluster CC3 energy : -107.3026335792143868
Iter. 11: Coupled cluster CC3 energy : -107.3026336069437434
Iter. 12: Coupled cluster CC3 energy : -107.3026335765353707
Iter. 13: Coupled cluster CC3 energy : -107.3026335759146264
CC3 energy converged to within 0.10D-07 is -107.302633575915
Final 2-norm of the CC vector function: 1.82694889D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9888902805
Total RSTAR energy: -107.2918004710
Total CC3 energy: -107.3026335759
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 37954
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.311422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2499764509 6.8022052493
2 0.2946317622 8.0173380807
3 0.3057974150 8.3211709490
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.052657124999300
@@ 1 2 -107.008001813750809
@@ 1 3 -106.996836160951815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3958 %
Double Excitation Contribution : 9.6042 %
||T1||/||T2|| : 3.0679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.806725 |
| 1 1 | 2 2 | 58 | | -0.430834 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | -0.065049 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.081703 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.067089 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.081703 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.067089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9290
Printed all single excitations greater than 0.190153
Printed all double excitations greater than 0.061981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2873 %
Double Excitation Contribution : 8.7127 %
||T1||/||T2|| : 3.2369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.532434 |
| 2 2 | 2 1 | 114 | | -0.353996 |
| 3 3 | 1 1 | 144 | | -0.532434 |
| 3 3 | 2 1 | 145 | | 0.353996 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.065397 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.065397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9089
Printed all single excitations greater than 0.191089
Printed all double excitations greater than 0.059035
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7311 %
Double Excitation Contribution : 10.2689 %
||T1||/||T2|| : 2.9560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.571001 |
| 2 2 | 2 1 | 114 | | -0.318790 |
| 3 3 | 1 1 | 144 | | 0.571001 |
| 3 3 | 2 1 | 145 | | -0.318790 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.067994 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.067994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9298
Printed all single excitations greater than 0.189453
Printed all double excitations greater than 0.064090
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= 0.305797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249997 6.802758
2 0.294641 8.017587
3 0.305823 8.321866
Converged root to diff. -0.000026 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.996810629940370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4224 %
Double Excitation Contribution : 9.5776 %
||T1||/||T2|| : 3.0726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.806849 |
| 1 1 | 2 2 | 58 | | -0.430884 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | -0.064973 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.081517 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.067013 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.081517 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.067013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9291
Printed all single excitations greater than 0.190181
Printed all double excitations greater than 0.061895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3050 %
Double Excitation Contribution : 8.6950 %
||T1||/||T2|| : 3.2405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.532527 |
| 2 2 | 2 1 | 114 | | -0.353977 |
| 3 3 | 1 1 | 144 | | -0.532527 |
| 3 3 | 2 1 | 145 | | 0.353977 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.065306 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.065306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9090
Printed all single excitations greater than 0.191107
Printed all double excitations greater than 0.058975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7598 %
Double Excitation Contribution : 10.2402 %
||T1||/||T2|| : 2.9606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.571103 |
| 2 2 | 2 1 | 114 | | -0.318822 |
| 3 3 | 1 1 | 144 | | 0.571103 |
| 3 3 | 2 1 | 145 | | -0.318822 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.067879 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.067879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9300
Printed all single excitations greater than 0.189483
Printed all double excitations greater than 0.064001
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= 0.294641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250039 6.803903
2 0.294657 8.018038
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.007976092977060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4743 %
Double Excitation Contribution : 9.5257 %
||T1||/||T2|| : 3.0819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.807091 |
| 1 1 | 2 2 | 58 | | -0.430995 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | -0.064830 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.081154 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.066861 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.081154 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.066861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9292
Printed all single excitations greater than 0.190236
Printed all double excitations greater than 0.061728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3392 %
Double Excitation Contribution : 8.6608 %
||T1||/||T2|| : 3.2475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.532670 |
| 2 2 | 2 1 | 114 | | -0.353998 |
| 3 3 | 1 1 | 144 | | -0.532670 |
| 3 3 | 2 1 | 145 | | 0.353998 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.065122 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.065122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9092
Printed all single excitations greater than 0.191143
Printed all double excitations greater than 0.058858
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.250039
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250209 6.808529
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.250209
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250209 6.808532
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.052424621831435
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6704 %
Double Excitation Contribution : 9.3296 %
||T1||/||T2|| : 3.1175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.807823 |
| 1 1 | 2 2 | 58 | | -0.431566 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | -0.064285 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.079752 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.066257 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.079752 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.066257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9298
Printed all single excitations greater than 0.190442
Printed all double excitations greater than 0.061089
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 75734
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.293682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2478850815 6.7452961937
2 0.2884527216 7.8491978346
3 0.2926561583 7.9635791636
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.054748494375048
@@ 1 2 -107.014180854287957
@@ 1 3 -107.009977417662839
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3095 %
Double Excitation Contribution (+/-): 1.3161 % / 2.3745 %
||T1||/||T2|| : 5.1085
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.819730 |
| 1 1 | 2 2 | 58 | | -0.448110 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.041139 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.041139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9360
Printed all single excitations greater than 0.196275
Printed all double excitations greater than 0.038421
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1563 %
Double Excitation Contribution (+/-): 1.2058 % / 1.6379 %
||T1||/||T2|| : 5.8452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.523806 |
| 2 2 | 2 1 | 114 | | -0.370288 |
| 2 2 | 3 1 | 115 | | 0.212463 |
| 3 3 | 1 1 | 144 | | 0.523806 |
| 3 3 | 2 1 | 145 | | -0.370288 |
| 3 3 | 3 1 | 146 | | 0.212463 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | -0.007544 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | 0.008450 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | -0.006987 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.009104 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.009457 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.008542 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.009193 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.007305 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.007699 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | -0.011407 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.011912 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.008312 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.008669 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.015439 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.016888 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.010209 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.011216 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.008836 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.009568 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | -0.007265 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | 0.007649 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.010151 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.011654 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.007303 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.008267 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.011388 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.013075 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.008343 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.009405 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.007544 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | 0.008450 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | -0.006987 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.009104 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.009457 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.008542 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.009193 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.007305 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.007699 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.011407 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.011912 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.008312 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.008669 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.015439 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.016888 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.010209 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.011216 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.008836 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.009568 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.007265 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.007649 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.010151 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.011654 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.007303 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.008267 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.011388 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.013075 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.008343 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.009405 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.008415 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.023397 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.011253 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.023241 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.016517 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.011436 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.007780 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.012948 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.015600 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.010523 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.008047 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.024685 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.023695 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.007681 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.026942 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.020902 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.014142 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.009893 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018762 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.019493 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.011414 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.013221 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.007955 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.009004 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.023695 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.007681 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.021341 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.020060 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.011443 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.012108 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.013503 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.013017 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | -0.006922 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.008167 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.026942 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.020902 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.020060 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.011443 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.014768 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | 0.008106 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | 0.007424 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.014142 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.009893 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.012108 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | 0.008106 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.018762 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.019493 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.013503 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.013017 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | 0.007424 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.011414 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.013221 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | -0.006922 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.008167 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.007955 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.009004 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.008415 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.023397 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.011253 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.023241 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.016517 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.011436 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.007780 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.012948 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.015600 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.010523 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.008047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.197136
Printed all double excitations greater than 0.006745
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9994 %
Double Excitation Contribution (+/-): 0.7607 % / 2.2399 %
||T1||/||T2|| : 5.6856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | -0.539891 |
| 2 2 | 2 1 | 114 | | 0.367283 |
| 3 3 | 1 1 | 144 | | 0.539891 |
| 3 3 | 2 1 | 145 | | -0.367283 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.007933 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | -0.009220 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | 0.009890 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.008825 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.009478 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.007426 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.008246 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.011482 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.012509 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | -0.007924 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | 0.008909 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.015725 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.017631 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | -0.009877 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | 0.011372 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | -0.008914 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | 0.009997 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | 0.006983 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | -0.007794 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.010355 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.012123 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.007098 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.008339 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.011590 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.013592 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.008084 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.009478 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.007933 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.009220 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.009890 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.008825 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.009478 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.007426 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.008246 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.011482 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.012509 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.007924 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.008909 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.015725 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.017631 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.009877 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.011372 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.008914 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.009997 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.006983 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.007794 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.010355 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.012123 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.007098 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.008339 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.011590 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.013592 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.008084 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.009478 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.009047 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.024770 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.011865 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.024283 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.017163 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.011888 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.008071 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.013422 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.015843 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.010570 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.008105 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | 0.026837 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.007792 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.025683 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.020577 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.029728 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.009624 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.015690 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.018203 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.021801 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.011771 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.013796 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.007950 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.009703 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.007792 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.025683 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | 0.022701 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.010964 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.021470 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.012931 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.011899 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.015100 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | 0.008200 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.020577 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.029728 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.010964 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.021470 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | 0.015107 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | -0.008517 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | -0.007748 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.009624 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.015690 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.012931 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | -0.008517 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.018203 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.021801 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.011899 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.015100 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | -0.007748 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.011771 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.013796 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.008200 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.007950 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.009703 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.009047 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.024770 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.011865 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.024283 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.017163 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.011888 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.008071 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.013422 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.015843 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.010570 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.008105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9354
Printed all single excitations greater than 0.196977
Printed all double excitations greater than 0.006929
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= 0.292656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247872 6.744949
2 0.288449 7.849087
3 0.292646 7.963293
Converged root to diff. 0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.009987950855987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3095 %
Double Excitation Contribution (+/-): 1.3161 % / 2.3744 %
||T1||/||T2|| : 5.1085
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.819727 |
| 1 1 | 2 2 | 58 | | -0.448111 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.041139 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.041139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9360
Printed all single excitations greater than 0.196275
Printed all double excitations greater than 0.038421
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1574 %
Double Excitation Contribution (+/-): 1.2051 % / 1.6375 %
||T1||/||T2|| : 5.8463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.523816 |
| 2 2 | 2 1 | 114 | | -0.370283 |
| 2 2 | 3 1 | 115 | | 0.212482 |
| 3 3 | 1 1 | 144 | | 0.523816 |
| 3 3 | 2 1 | 145 | | -0.370283 |
| 3 3 | 3 1 | 146 | | 0.212482 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | -0.007543 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | 0.008447 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | -0.006984 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.009101 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.009452 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.008541 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.009192 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.007304 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.007698 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | -0.011404 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.011907 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.008310 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.008666 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.015437 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.016884 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.010207 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.011213 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.008834 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.009566 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | -0.007264 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | 0.007647 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.010150 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.011653 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.007301 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.008266 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.011388 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.013074 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.008342 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.009404 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.007543 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | 0.008447 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | -0.006984 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.009101 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.009452 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.008541 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.009192 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.007304 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.007698 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.011404 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.011907 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.008310 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.008666 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.015437 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.016884 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.010207 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.011213 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.008834 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.009566 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.007264 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.007647 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.010150 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.011653 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.007301 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.008266 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.011388 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.013074 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.008342 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.009404 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.008410 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.023391 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.011251 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.023238 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.016516 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.011437 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.007783 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.012942 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.015598 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.010523 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.008047 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.024676 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.023686 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.007680 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.026934 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.020895 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.014136 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.009891 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018755 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.019491 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.011412 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.013219 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.007952 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.009004 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.023686 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.007680 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.021331 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.020053 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.011439 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.012102 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.013497 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.013015 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | -0.006919 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.008166 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.026934 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.020895 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.020053 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.011439 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.014765 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | 0.008103 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | 0.007421 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.014136 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.009891 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.012102 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | 0.008103 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.018755 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.019491 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.013497 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.013015 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | 0.007421 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.011412 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.013219 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | -0.006919 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.008166 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.007952 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.009004 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.008410 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.023391 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.011251 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.023238 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.016516 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.011437 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.007783 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.012942 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.015598 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.010523 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.008047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.197137
Printed all double excitations greater than 0.006744
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9994 %
Double Excitation Contribution (+/-): 0.7607 % / 2.2399 %
||T1||/||T2|| : 5.6856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | -0.539891 |
| 2 2 | 2 1 | 114 | | 0.367283 |
| 3 3 | 1 1 | 144 | | 0.539891 |
| 3 3 | 2 1 | 145 | | -0.367283 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.007933 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | -0.009220 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | 0.009890 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.008825 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.009478 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.007426 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.008246 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.011482 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.012509 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | -0.007924 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | 0.008909 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.015725 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.017631 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | -0.009877 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | 0.011372 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | -0.008914 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | 0.009997 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | 0.006983 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | -0.007794 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.010355 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.012123 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.007098 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.008339 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.011590 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.013592 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.008084 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.009478 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.007933 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.009220 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.009890 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.008825 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.009478 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.007426 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.008246 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.011482 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.012509 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.007924 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.008909 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.015725 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.017631 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.009877 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.011372 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.008914 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.009997 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.006983 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.007794 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.010355 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.012123 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.007098 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.008339 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.011590 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.013592 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.008084 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.009478 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.009047 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.024770 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.011865 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.024283 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.017163 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.011888 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.008071 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.013422 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.015843 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.010570 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.008105 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | 0.026837 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.007792 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.025683 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.020577 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.029728 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.009624 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.015690 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.018203 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.021801 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.011771 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.013796 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.007950 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.009703 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.007792 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.025683 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | 0.022701 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.010964 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.021470 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.012931 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.011899 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.015100 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | 0.008200 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.020577 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.029728 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.010964 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.021470 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | 0.015107 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | -0.008517 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | -0.007748 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.009624 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.015690 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.012931 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | -0.008517 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.018203 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.021801 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.011899 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.015100 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | -0.007748 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.011771 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.013796 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.008200 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.007950 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.009703 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.009047 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.024770 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.011865 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.024283 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.017163 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.011888 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.008071 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.013422 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.015843 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.010570 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.008105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9354
Printed all single excitations greater than 0.196977
Printed all double excitations greater than 0.006929
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= 0.288449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247912 6.746018
2 0.288456 7.849291
Converged root to diff. -0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.014177444629070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3201 %
Double Excitation Contribution (+/-): 1.3117 % / 2.3682 %
||T1||/||T2|| : 5.1161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.819787 |
| 1 1 | 2 2 | 58 | | -0.448110 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.041056 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.041056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9361
Printed all single excitations greater than 0.196286
Printed all double excitations greater than 0.038366
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1624 %
Double Excitation Contribution (+/-): 1.2025 % / 1.6352 %
||T1||/||T2|| : 5.8516
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.523848 |
| 2 2 | 2 1 | 114 | | -0.370273 |
| 2 2 | 3 1 | 115 | | 0.212484 |
| 3 3 | 1 1 | 144 | | 0.523848 |
| 3 3 | 2 1 | 145 | | -0.370273 |
| 3 3 | 3 1 | 146 | | 0.212484 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | -0.007540 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | 0.008431 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | -0.006973 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.009085 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.009437 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.008527 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.009178 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.007293 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.007687 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | -0.011390 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.011893 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.008301 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.008657 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.015422 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.016869 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.010198 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.011204 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.008828 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.009559 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | -0.007259 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | 0.007642 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.010144 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.011647 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.007297 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.008262 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.011384 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.013070 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.008339 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.009401 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.007540 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | 0.008431 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | -0.006973 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.009085 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.009437 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.008527 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.009178 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.007293 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.007687 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.011390 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.011893 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.008301 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.008657 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.015422 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.016869 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.010198 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.011204 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.008828 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.009559 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.007259 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.007642 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.010144 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.011647 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.007297 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.008262 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.011384 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.013070 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.008339 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.009401 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.008399 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.023360 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.011239 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.023224 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.016510 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.011434 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.007782 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.012927 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.015588 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.010519 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.008044 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.024625 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.023643 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.007666 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.026894 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.020864 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.014116 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.009878 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018739 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.019476 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.011407 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.013214 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.007948 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.009001 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.023643 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.007666 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.021297 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.020028 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.011423 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.012088 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.013487 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.013006 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | -0.006916 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.008163 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.026894 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.020864 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.020028 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.011423 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.014754 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | 0.008095 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | 0.007418 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.014116 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.009878 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.012088 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | 0.008095 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.018739 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.019476 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.013487 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.013006 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | 0.007418 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.011407 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.013214 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | -0.006916 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.008163 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.007948 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.009001 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.008399 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.023360 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.011239 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.023224 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.016510 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.011434 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.007782 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.012927 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.015588 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.010519 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.008044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.197142
Printed all double excitations greater than 0.006738
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.247912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248026 6.749129
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.248026
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248027 6.749166
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 -107.054606265924633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4025 %
Double Excitation Contribution (+/-): 1.2738 % / 2.3237 %
||T1||/||T2|| : 5.1766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.820003 |
| 1 1 | 2 2 | 58 | | -0.448324 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.040408 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.040408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9363
Printed all single excitations greater than 0.196370
Printed all double excitations greater than 0.037934
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.316776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2339283840 6.3655151338
2 0.3116212352 8.4796451593
3 0.3146561016 8.5622280743
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.068705191945554
@@ 2 2 -106.991012340703165
@@ 2 3 -106.987977474328659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3922 %
Double Excitation Contribution : 9.6078 %
||T1||/||T2|| : 3.0673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.806237 |
| 1 2 | 2 1 | 64 | | -0.428862 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.090218 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.077404 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.080928 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.065706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9268
Printed all single excitations greater than 0.190150
Printed all double excitations greater than 0.061993
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0471 %
Double Excitation Contribution : 8.9529 %
||T1||/||T2|| : 3.1890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.743687 |
| 2 1 | 2 2 | 33 | | -0.507296 |
| 2 1 | 3 2 | 34 | | 0.239357 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.074145 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | 0.060649 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.073096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.190837
Printed all double excitations greater than 0.059843
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0279 %
Double Excitation Contribution : 8.9721 %
||T1||/||T2|| : 3.1852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | -0.223377 |
| 1 2 | 2 1 | 64 | | -0.333892 |
| 1 2 | 3 1 | 65 | | -0.734733 |
| 1 2 | 4 1 | 66 | | -0.318731 |
| 1 2 | 7 1 | 69 | | 0.289279 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 29 1 2 | 26 85 | 11282 | 0.071540 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | 11251 | 0.080615 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | 11255 | -0.067863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.190817
Printed all double excitations greater than 0.059907
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= 0.314656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233937 6.365750
2 0.311627 8.479798
3 0.314659 8.562317
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.987974198100176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4012 %
Double Excitation Contribution : 9.5988 %
||T1||/||T2|| : 3.0689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.806276 |
| 1 2 | 2 1 | 64 | | -0.428892 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.090162 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.077377 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.080871 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.065681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9268
Printed all single excitations greater than 0.190159
Printed all double excitations greater than 0.061964
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0549 %
Double Excitation Contribution : 8.9451 %
||T1||/||T2|| : 3.1905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.743737 |
| 2 1 | 2 2 | 33 | | -0.507287 |
| 2 1 | 3 2 | 34 | | 0.239362 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.074096 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | 0.060625 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.073047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.190845
Printed all double excitations greater than 0.059817
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0357 %
Double Excitation Contribution : 8.9643 %
||T1||/||T2|| : 3.1867
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | -0.223416 |
| 1 2 | 2 1 | 64 | | -0.333902 |
| 1 2 | 3 1 | 65 | | -0.734747 |
| 1 2 | 4 1 | 66 | | -0.318736 |
| 1 2 | 7 1 | 69 | | 0.289296 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 29 1 2 | 26 85 | 11282 | 0.071490 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | 11251 | 0.080564 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | 11255 | -0.067837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.190825
Printed all double excitations greater than 0.059881
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= 0.311627
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233946 6.366003
2 0.311635 8.480008
Converged root to diff. -0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.990999023704077
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4146 %
Double Excitation Contribution : 9.5854 %
||T1||/||T2|| : 3.0712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.806343 |
| 1 2 | 2 1 | 64 | | -0.428920 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.090076 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.077340 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.080776 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.065641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9269
Printed all single excitations greater than 0.190173
Printed all double excitations greater than 0.061921
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0665 %
Double Excitation Contribution : 8.9335 %
||T1||/||T2|| : 3.1928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.743803 |
| 2 1 | 2 2 | 33 | | -0.507295 |
| 2 1 | 3 2 | 34 | | 0.239379 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.074018 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | 0.060592 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.072967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.190858
Printed all double excitations greater than 0.059778
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.233946
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234154 6.371645
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.234154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234154 6.371646
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.068479898420392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7215 %
Double Excitation Contribution : 9.2785 %
||T1||/||T2|| : 3.1269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.807686 |
| 1 2 | 2 1 | 64 | | -0.429645 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.088100 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.076478 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.078483 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.064659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9278
Printed all single excitations greater than 0.190496
Printed all double excitations greater than 0.060921
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.313111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2324512136 6.3253192840
2 0.3099993252 8.4355107416
3 0.3116079283 8.4792830596
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.070182362289344
@@ 2 2 -106.992634250761697
@@ 2 3 -106.991025647624241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5126 %
Double Excitation Contribution (+/-): 1.0257 % / 2.4617 %
||T1||/||T2|| : 5.2606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.822392 |
| 1 2 | 2 1 | 64 | | -0.448773 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.045154 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.039054 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.037760 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.041208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.196482
Printed all double excitations greater than 0.037349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7174 %
Double Excitation Contribution (+/-): 1.0189 % / 2.2637 %
||T1||/||T2|| : 5.4280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.744400 |
| 2 1 | 2 2 | 33 | | -0.521823 |
| 2 1 | 3 2 | 34 | | 0.253047 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.036238 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.036473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.196690
Printed all double excitations greater than 0.036236
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7686 %
Double Excitation Contribution (+/-): 0.9508 % / 2.2806 %
||T1||/||T2|| : 5.4723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | -0.253133 |
| 1 2 | 2 1 | 64 | | -0.327778 |
| 1 2 | 3 1 | 65 | | -0.723334 |
| 1 2 | 4 1 | 66 | | -0.335535 |
| 1 2 | 7 1 | 69 | | 0.319132 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.038628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.196742
Printed all double excitations greater than 0.035952
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= 0.311608
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232433 6.324827
2 0.309982 8.435052
3 0.311591 8.478825
Converged root to diff. 0.000017 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.991042490345293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5126 %
Double Excitation Contribution (+/-): 1.0257 % / 2.4617 %
||T1||/||T2|| : 5.2606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.822395 |
| 1 2 | 2 1 | 64 | | -0.448770 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.045154 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.039054 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.037760 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.041208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.196482
Printed all double excitations greater than 0.037349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7174 %
Double Excitation Contribution (+/-): 1.0189 % / 2.2637 %
||T1||/||T2|| : 5.4280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.744401 |
| 2 1 | 2 2 | 33 | | -0.521823 |
| 2 1 | 3 2 | 34 | | 0.253047 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.036239 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.036473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.196690
Printed all double excitations greater than 0.036236
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7686 %
Double Excitation Contribution (+/-): 0.9508 % / 2.2806 %
||T1||/||T2|| : 5.4723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | -0.253123 |
| 1 2 | 2 1 | 64 | | -0.327785 |
| 1 2 | 3 1 | 65 | | -0.723336 |
| 1 2 | 4 1 | 66 | | -0.335539 |
| 1 2 | 7 1 | 69 | | 0.319135 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.038628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.196742
Printed all double excitations greater than 0.035952
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= 0.309982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232466 6.325716
2 0.310012 8.435845
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 -106.992621965995966
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5181 %
Double Excitation Contribution (+/-): 1.0239 % / 2.4580 %
||T1||/||T2|| : 5.2650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.822425 |
| 1 2 | 2 1 | 64 | | -0.448786 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.045109 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.039032 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.037712 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.041160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9405
Printed all single excitations greater than 0.196487
Printed all double excitations greater than 0.037320
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7222 %
Double Excitation Contribution (+/-): 1.0172 % / 2.2606 %
||T1||/||T2|| : 5.4321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.744438 |
| 2 1 | 2 2 | 33 | | -0.521829 |
| 2 1 | 3 2 | 34 | | 0.253037 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.036431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.196695
Printed all double excitations greater than 0.036209
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.232466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232620 6.329917
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.232620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232622 6.329965
Converged root to diff. -0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.070011648752299
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6492 %
Double Excitation Contribution (+/-): 0.9777 % / 2.3731 %
||T1||/||T2|| : 5.3706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.822775 |
| 1 2 | 2 1 | 64 | | -0.449190 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.044044 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.038546 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.039968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.196621
Printed all double excitations greater than 0.036610
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.316776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2339283840 6.3655151338
2 0.3116212352 8.4796451593
3 0.3146561016 8.5622280743
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.068705191945554
@@ 3 2 -106.991012340703165
@@ 3 3 -106.987977474328659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3922 %
Double Excitation Contribution : 9.6078 %
||T1||/||T2|| : 3.0673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.806237 |
| 1 3 | 2 1 | 80 | | -0.428862 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.080928 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.065706 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.090218 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.077404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9268
Printed all single excitations greater than 0.190150
Printed all double excitations greater than 0.061993
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0471 %
Double Excitation Contribution : 8.9529 %
||T1||/||T2|| : 3.1890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.743687 |
| 3 1 | 2 2 | 33 | | -0.507296 |
| 3 1 | 3 2 | 34 | | 0.239357 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.073096 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.074145 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | 0.060649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.190837
Printed all double excitations greater than 0.059843
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0279 %
Double Excitation Contribution : 8.9721 %
||T1||/||T2|| : 3.1852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | -0.223377 |
| 1 3 | 2 1 | 80 | | -0.333892 |
| 1 3 | 3 1 | 81 | | -0.734733 |
| 1 3 | 4 1 | 82 | | -0.318731 |
| 1 3 | 7 1 | 85 | | 0.289279 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 21 49 1 2 | 99 105 | 14035 | 0.071540 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | 14066 | 0.080615 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | 14070 | -0.067863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.190817
Printed all double excitations greater than 0.059907
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= 0.314656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233937 6.365750
2 0.311627 8.479798
3 0.314659 8.562317
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.987974198100176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4012 %
Double Excitation Contribution : 9.5988 %
||T1||/||T2|| : 3.0689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.806276 |
| 1 3 | 2 1 | 80 | | -0.428892 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.080871 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.065681 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.090162 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.077377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9268
Printed all single excitations greater than 0.190159
Printed all double excitations greater than 0.061964
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0549 %
Double Excitation Contribution : 8.9451 %
||T1||/||T2|| : 3.1905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.743737 |
| 3 1 | 2 2 | 33 | | -0.507287 |
| 3 1 | 3 2 | 34 | | 0.239362 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.073047 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.074096 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | 0.060625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.190845
Printed all double excitations greater than 0.059817
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0357 %
Double Excitation Contribution : 8.9643 %
||T1||/||T2|| : 3.1867
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | -0.223416 |
| 1 3 | 2 1 | 80 | | -0.333902 |
| 1 3 | 3 1 | 81 | | -0.734747 |
| 1 3 | 4 1 | 82 | | -0.318736 |
| 1 3 | 7 1 | 85 | | 0.289296 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 21 49 1 2 | 99 105 | 14035 | 0.071490 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | 14066 | 0.080564 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | 14070 | -0.067837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.190825
Printed all double excitations greater than 0.059881
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= 0.311627
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233946 6.366003
2 0.311635 8.480008
Converged root to diff. -0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.990999023704077
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4146 %
Double Excitation Contribution : 9.5854 %
||T1||/||T2|| : 3.0712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.806343 |
| 1 3 | 2 1 | 80 | | -0.428920 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.080776 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.065641 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.090076 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.077340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9269
Printed all single excitations greater than 0.190173
Printed all double excitations greater than 0.061921
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0665 %
Double Excitation Contribution : 8.9335 %
||T1||/||T2|| : 3.1928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.743803 |
| 3 1 | 2 2 | 33 | | -0.507295 |
| 3 1 | 3 2 | 34 | | 0.239379 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.072967 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.074018 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | 0.060592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.190858
Printed all double excitations greater than 0.059778
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.233946
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234154 6.371645
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.234154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234154 6.371646
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.068479898420378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7215 %
Double Excitation Contribution : 9.2785 %
||T1||/||T2|| : 3.1269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.807686 |
| 1 3 | 2 1 | 80 | | -0.429645 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.078483 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.064659 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.088100 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.076478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9278
Printed all single excitations greater than 0.190496
Printed all double excitations greater than 0.060921
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.313111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2324512136 6.3253192840
2 0.3099993252 8.4355107416
3 0.3116079283 8.4792830596
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.070182362289344
@@ 3 2 -106.992634250761697
@@ 3 3 -106.991025647624227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5126 %
Double Excitation Contribution (+/-): 1.0257 % / 2.4617 %
||T1||/||T2|| : 5.2606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.822392 |
| 1 3 | 2 1 | 80 | | -0.448773 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.041208 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.045154 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.039054 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.037760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.196482
Printed all double excitations greater than 0.037349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7174 %
Double Excitation Contribution (+/-): 1.0189 % / 2.2637 %
||T1||/||T2|| : 5.4280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.744400 |
| 3 1 | 2 2 | 33 | | -0.521823 |
| 3 1 | 3 2 | 34 | | 0.253047 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.036473 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.036238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.196690
Printed all double excitations greater than 0.036236
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7686 %
Double Excitation Contribution (+/-): 0.9508 % / 2.2806 %
||T1||/||T2|| : 5.4723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | -0.253133 |
| 1 3 | 2 1 | 80 | | -0.327778 |
| 1 3 | 3 1 | 81 | | -0.723334 |
| 1 3 | 4 1 | 82 | | -0.335535 |
| 1 3 | 7 1 | 85 | | 0.319132 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.038628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.196742
Printed all double excitations greater than 0.035952
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= 0.311608
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232433 6.324827
2 0.309982 8.435052
3 0.311591 8.478825
Converged root to diff. 0.000017 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.991042490345293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5126 %
Double Excitation Contribution (+/-): 1.0257 % / 2.4617 %
||T1||/||T2|| : 5.2606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.822395 |
| 1 3 | 2 1 | 80 | | -0.448770 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.041208 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.045154 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.039054 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.037760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.196482
Printed all double excitations greater than 0.037349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7174 %
Double Excitation Contribution (+/-): 1.0189 % / 2.2637 %
||T1||/||T2|| : 5.4280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.744401 |
| 3 1 | 2 2 | 33 | | -0.521823 |
| 3 1 | 3 2 | 34 | | 0.253047 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.036473 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.036239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.196690
Printed all double excitations greater than 0.036236
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7686 %
Double Excitation Contribution (+/-): 0.9508 % / 2.2806 %
||T1||/||T2|| : 5.4723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | -0.253123 |
| 1 3 | 2 1 | 80 | | -0.327785 |
| 1 3 | 3 1 | 81 | | -0.723336 |
| 1 3 | 4 1 | 82 | | -0.335539 |
| 1 3 | 7 1 | 85 | | 0.319135 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.038628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.196742
Printed all double excitations greater than 0.035952
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= 0.309982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232466 6.325716
2 0.310012 8.435845
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 -106.992621965995966
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5181 %
Double Excitation Contribution (+/-): 1.0239 % / 2.4580 %
||T1||/||T2|| : 5.2650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.822425 |
| 1 3 | 2 1 | 80 | | -0.448786 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.041160 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.045109 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.039032 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.037712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9405
Printed all single excitations greater than 0.196487
Printed all double excitations greater than 0.037320
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7222 %
Double Excitation Contribution (+/-): 1.0172 % / 2.2606 %
||T1||/||T2|| : 5.4321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.744438 |
| 3 1 | 2 2 | 33 | | -0.521829 |
| 3 1 | 3 2 | 34 | | 0.253037 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.036431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.196695
Printed all double excitations greater than 0.036209
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.232466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232620 6.329917
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.232620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232622 6.329965
Converged root to diff. -0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.070011648752299
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6492 %
Double Excitation Contribution (+/-): 0.9777 % / 2.3731 %
||T1||/||T2|| : 5.3706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.822775 |
| 1 3 | 2 1 | 80 | | -0.449190 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.039968 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.044044 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.038546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.196621
Printed all double excitations greater than 0.036610
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 34406
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.370659
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2945331429 8.0146545135
2 0.2958626829 8.0508331370
3 0.3681532460 10.0179594263
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.008100433033619
@@ 4 2 -107.006770893042329
@@ 4 3 -106.934480329870539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7624 %
Double Excitation Contribution : 9.2376 %
||T1||/||T2|| : 3.1345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.531042 |
| 2 3 | 2 1 | 65 | | -0.352843 |
| 3 2 | 1 1 | 33 | | 0.531042 |
| 3 2 | 2 1 | 34 | | -0.352843 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.013177 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.026864 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.019454 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024929 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.037462 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.020365 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.016986 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.014611 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.015708 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.013483 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.029591 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037656 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.058579 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.029746 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.049877 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.033961 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.023851 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.012600 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.015755 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013105 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.032834 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.020465 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.016108 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.019273 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023974 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.034017 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.018994 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.015617 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.012761 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.013799 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.020061 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.019256 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.016762 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.025158 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.035358 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.019884 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.012343 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.024085 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.028721 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035636 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.053424 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.026975 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.042841 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.027464 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.019142 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012495 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.013404 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | -0.012235 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.017378 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.022191 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.015108 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.016146 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.018270 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.028449 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.015870 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013209 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.013799 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.020061 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.019256 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.016762 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.025158 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.035358 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.029591 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037656 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.058579 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.029746 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.049877 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.033961 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.023851 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.012600 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.015755 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013105 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | -0.013404 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | -0.012235 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.017378 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.022191 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.015108 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.016146 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.018270 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.024929 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.037462 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.020365 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.032834 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.020465 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.016108 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.019884 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.012343 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.024085 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.026864 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.019273 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.015617 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.012761 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.013177 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.015708 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.013483 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.028721 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.035636 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.053424 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.026975 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.042841 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.027464 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.019142 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.012495 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023974 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.034017 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.018994 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.028449 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.015870 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.013209 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.019454 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.016986 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.014611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.190539
Printed all double excitations greater than 0.012157
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9371 %
Double Excitation Contribution : 9.0629 %
||T1||/||T2|| : 3.1677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.533628 |
| 2 3 | 2 1 | 65 | | 0.351607 |
| 3 2 | 1 1 | 33 | | 0.533627 |
| 3 2 | 2 1 | 34 | | -0.351606 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.013220 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.026975 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.017699 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.023700 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.036478 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.019906 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.015032 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.013691 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.015768 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.013537 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.028813 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037128 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.058344 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.029587 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.049876 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.034048 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.023869 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.012614 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.015765 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013135 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.032371 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.020263 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.015924 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.019074 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023700 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.033783 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.018798 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.015032 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.012504 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.013840 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.020138 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.019333 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.016848 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.025256 |
| 2 1 3 1 | 24 4 1 2 | 87 60 | 23589 | 0.012139 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.035514 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.019958 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.012411 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.024190 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.028813 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035753 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.053654 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.027081 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.043060 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.027653 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.019245 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012568 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.013321 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | -0.012156 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.017288 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.022081 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.015042 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.016077 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.018191 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.028330 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.015900 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013153 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | 0.013840 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.020138 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.019333 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.016848 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.025256 |
| 4 2 1 2 | 13 6 2 1 | 29 118 | 28983 | -0.012139 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.035514 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.028813 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.037128 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.058344 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.029587 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.049876 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.034048 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.023869 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.012614 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015765 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013135 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.013321 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.012157 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.017288 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.022081 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.015042 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.016077 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.018191 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.023700 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.036478 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.019906 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.032371 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.020263 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.015924 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.019958 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.012411 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.024190 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.026975 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.019074 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.015032 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.012505 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.013220 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.015768 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | -0.013537 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.028813 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.035753 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.053654 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.027081 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.043061 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.027653 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.019245 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.012568 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.023700 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.033783 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.018798 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.028330 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.015900 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.013153 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.017699 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.015032 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.013691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.190722
Printed all double excitations greater than 0.012042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7306 %
Double Excitation Contribution : 9.2694 %
||T1||/||T2|| : 3.1286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.392091 |
| 2 3 | 2 1 | 65 | | 0.511469 |
| 3 2 | 1 1 | 33 | | 0.392145 |
| 3 2 | 2 1 | 34 | | 0.511540 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.019513 |
| 4 1 1 1 | 15 6 1 2 | 15 62 | 23705 | 0.012571 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | 0.015023 |
| 4 1 1 1 | 15 6 2 2 | 31 62 | 23721 | 0.013047 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.026762 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.036221 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.055124 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.028782 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | -0.018232 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.016766 |
| 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.013515 |
| 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | -0.016167 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.022500 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.027330 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.044699 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.020983 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.037050 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.027314 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.017370 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.047669 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.032095 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.023080 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | -0.012241 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.015367 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.012521 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.024512 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.034701 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.049757 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.026366 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | 0.014645 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.014517 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.014728 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.014895 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.017735 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.027482 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.012695 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.017735 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.021939 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.024777 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.040869 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.018146 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.031415 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.022781 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.013626 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.012894 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | 0.019067 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.018069 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.015312 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.024215 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.033491 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.019748 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.023373 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.026172 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.040840 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.025658 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.018614 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.012265 |
| 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.013432 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.014515 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.014726 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.014893 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.017733 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.027478 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.022497 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.027326 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.044693 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.020980 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.037045 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.027311 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.017368 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | -0.012892 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.019065 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.018066 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.015310 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.024212 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.033487 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.019745 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.023370 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.026168 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.036216 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.055116 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.028778 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.047663 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.032091 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.023077 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | -0.012239 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.015365 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.012520 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.012693 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.017732 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.019510 |
| 3 2 2 2 | 19 7 1 1 | 51 119 | 29099 | 0.012570 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | 0.015021 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.024509 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.013513 |
| 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | -0.016165 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | 0.014643 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.021936 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.024773 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.040863 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.018143 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.031410 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.022778 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.013624 |
| 2 2 3 2 | 4 7 1 1 | 67 119 | 29115 | 0.013046 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.034696 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.049751 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.026362 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.040834 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.025655 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.018612 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | -0.012263 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.026758 |
| 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.013430 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | -0.018229 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.016764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.190505
Printed all double excitations greater than 0.012178
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= 0.368153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294541 8.014874
2 0.295870 8.051036
3 0.368161 10.018181
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.934472180463843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7715 %
Double Excitation Contribution : 9.2285 %
||T1||/||T2|| : 3.1362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.531070 |
| 2 3 | 2 1 | 65 | | -0.352862 |
| 3 2 | 1 1 | 33 | | 0.531070 |
| 3 2 | 2 1 | 34 | | -0.352862 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.013173 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.026858 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.019441 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024913 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.037440 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.020355 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.016979 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.014608 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.015705 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.013482 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.029564 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037625 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.058537 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.029727 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.049859 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.033953 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.023846 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.012598 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.015754 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013104 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.032824 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.020462 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.016105 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.019258 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023956 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.033995 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.018982 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.015611 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.012758 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.013783 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.020042 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.019239 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.016746 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.025141 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.035338 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.019876 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.012339 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.024076 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.028691 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035603 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.053381 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.026955 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.042822 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.027457 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.019138 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012494 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.013394 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | -0.012226 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.017369 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.022181 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.015103 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.016141 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.018266 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.028438 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.015868 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013207 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.013783 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.020042 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.019239 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.016746 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.025141 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.035338 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.029564 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037625 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.058537 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.029727 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.049859 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.033953 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.023846 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.012598 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.015754 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013104 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | -0.013394 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | -0.012226 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.017369 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.022181 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.015103 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.016141 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.018266 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.024913 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.037440 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.020355 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.032824 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.020462 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.016105 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.019876 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.012339 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.024076 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.026858 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.019258 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.015611 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.012758 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.013173 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.015705 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.013482 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.028691 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.035603 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.053381 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.026955 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.042822 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.027457 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.019138 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.012494 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023956 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.033995 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.018982 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.028438 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.015868 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.013207 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.019441 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.016979 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.014608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.190548
Printed all double excitations greater than 0.012151
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9466 %
Double Excitation Contribution : 9.0534 %
||T1||/||T2|| : 3.1695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.533688 |
| 2 3 | 2 1 | 65 | | 0.351585 |
| 3 2 | 1 1 | 33 | | 0.533688 |
| 3 2 | 2 1 | 34 | | -0.351585 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.013217 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.026970 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.017680 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.023678 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.036452 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.019892 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.015028 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.013690 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.015764 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.013534 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.028782 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037094 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.058302 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.029566 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.049861 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.034043 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.023864 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.012612 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.015763 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013134 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.032359 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.020258 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.015920 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.019057 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023678 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.033756 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.018784 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.015028 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.012502 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.013824 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.020120 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.019317 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.016833 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.025240 |
| 2 1 3 1 | 24 4 1 2 | 87 60 | 23589 | 0.012132 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.035497 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.019951 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.012407 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.024182 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.028782 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035717 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.053611 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.027059 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.043041 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.027647 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.019239 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012566 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.013310 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | -0.012147 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.017276 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.022070 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.015036 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.016071 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.018186 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.028316 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.015895 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013149 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | 0.013824 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.020120 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.019317 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.016833 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.025240 |
| 4 2 1 2 | 13 6 2 1 | 29 118 | 28983 | -0.012132 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.035497 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.028782 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.037094 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.058302 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.029566 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.049861 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.034043 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.023864 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.012612 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015763 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013134 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.013310 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.012147 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.017276 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.022070 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.015036 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.016071 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.018186 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.023678 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.036452 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.019892 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.032359 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.020258 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.015920 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.019951 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.012407 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.024182 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.026970 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.019057 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.015028 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.012502 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.013217 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.015764 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | -0.013534 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.028782 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.035717 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.053611 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.027059 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.043041 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.027647 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.019239 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.012566 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.023678 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.033756 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.018784 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.028316 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.015895 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.013149 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.017680 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.015028 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.013690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.190732
Printed all double excitations greater than 0.012036
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7407 %
Double Excitation Contribution : 9.2593 %
||T1||/||T2|| : 3.1305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.392115 |
| 2 3 | 2 1 | 65 | | 0.511494 |
| 3 2 | 1 1 | 33 | | 0.392168 |
| 3 2 | 2 1 | 34 | | 0.511564 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.019508 |
| 4 1 1 1 | 15 6 1 2 | 15 62 | 23705 | 0.012568 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | 0.015020 |
| 4 1 1 1 | 15 6 2 2 | 31 62 | 23721 | 0.013046 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.026737 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.036193 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.055085 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.028765 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | -0.018222 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.016762 |
| 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.013507 |
| 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | -0.016160 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.022475 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.027301 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.044662 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.020967 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.037035 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.027307 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.017367 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.047652 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.032088 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.023075 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | -0.012239 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.015365 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.012521 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.024485 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.034670 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.049719 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.026347 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | 0.014641 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.014501 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.014714 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.014883 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.017721 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.027465 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.012689 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.017728 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.021913 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.024747 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.040831 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.018131 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.031399 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.022773 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.013622 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.012880 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | 0.019051 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.018053 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.015298 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.024200 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.033473 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.019741 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.023366 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.026166 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.040822 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.025653 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.018611 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.012263 |
| 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.013426 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.014499 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.014712 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.014881 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.017719 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.027462 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.022472 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.027297 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.044656 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.020964 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.037030 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.027303 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.017364 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | -0.012879 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.019049 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.018051 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.015296 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.024196 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.033469 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.019738 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.023363 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.026162 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.036188 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.055078 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.028761 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.047646 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.032084 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.023071 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | -0.012237 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.015363 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.012519 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.012687 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.017725 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.019505 |
| 3 2 2 2 | 19 7 1 1 | 51 119 | 29099 | 0.012566 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | 0.015018 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.024482 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.013506 |
| 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | -0.016157 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | 0.014639 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.021910 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.024744 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.040826 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.018129 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.031395 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.022770 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.013620 |
| 2 2 3 2 | 4 7 1 1 | 67 119 | 29115 | 0.013044 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.034665 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.049712 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.026343 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.040817 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.025649 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.018608 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | -0.012261 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.026733 |
| 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.013425 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | -0.018219 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.016759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.190516
Printed all double excitations greater than 0.012172
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= 0.295870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294657 8.018036
2 0.295975 8.053899
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= 0.295975
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294657 8.018036
2 0.295975 8.053900
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.006658186585668
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0207 %
Double Excitation Contribution : 8.9793 %
||T1||/||T2|| : 3.1838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.531822 |
| 2 3 | 2 1 | 65 | | -0.353251 |
| 3 2 | 1 1 | 33 | | 0.531822 |
| 3 2 | 2 1 | 34 | | -0.353251 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.013078 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.026764 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.019050 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024427 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.036787 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.020041 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.016832 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.014543 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.015661 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.013514 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.028808 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036722 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.057385 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.029165 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.049352 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.033822 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.023741 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.012583 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.015758 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013162 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.032518 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.020387 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.016034 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.018818 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023418 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.033275 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.018640 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.015461 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.012689 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.013210 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.019456 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.018695 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.016367 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.024638 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.034784 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.019669 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.012254 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.023891 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.027819 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034571 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.052083 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.026322 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.042256 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.027318 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.019024 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012494 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.013049 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.017063 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.021862 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.014960 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.016027 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.018197 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.028101 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.015794 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013132 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.013210 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.019456 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.018695 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.016367 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.024638 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.034784 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.028808 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.036722 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.057385 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.029165 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.049352 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.033822 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.023741 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.012583 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.015758 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013162 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | -0.013049 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.017063 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.021862 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.014960 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.016027 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.018197 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.024427 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.036787 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.020041 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.032518 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.020387 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.016034 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.019669 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.012254 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.023891 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.026764 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.018818 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.015461 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.012689 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.013078 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.015661 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.013514 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.027819 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.034571 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.052083 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.026322 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.042256 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.027318 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.019024 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.012494 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023418 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.033275 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.018640 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.028101 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.015794 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.013132 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.019050 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.016832 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.014543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9414
Printed all single excitations greater than 0.190810
Printed all double excitations greater than 0.011986
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2024 %
Double Excitation Contribution : 8.7976 %
||T1||/||T2|| : 3.2197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.534505 |
| 2 3 | 2 1 | 65 | | 0.351876 |
| 3 2 | 1 1 | 33 | | 0.534505 |
| 3 2 | 2 1 | 34 | | -0.351876 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.013123 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.026881 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.017144 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.023114 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.035768 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.019557 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.014877 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.013637 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.015722 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.013569 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.027891 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036117 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.057126 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.028986 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.049351 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.033916 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.023759 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.012598 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.015768 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013194 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.032040 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.020178 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.015843 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.018596 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023114 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.033015 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.018429 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.014877 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.012444 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.013254 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.019537 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.018774 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.016456 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.024742 |
| 2 1 3 1 | 24 4 1 2 | 87 60 | 23589 | 0.011889 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.034947 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.019747 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.012325 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.024001 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.027891 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034665 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.052299 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.026419 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.042476 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.027512 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.019126 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012568 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.012968 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.016970 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.021750 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.014892 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.015954 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.018114 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.027971 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.015817 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013070 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | 0.013254 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.019537 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.018774 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.016456 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.024742 |
| 4 2 1 2 | 13 6 2 1 | 29 118 | 28983 | -0.011889 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.034947 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.027891 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.036117 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.057126 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.028986 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.049351 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.033916 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.023759 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.012598 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015768 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013194 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.012968 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.016970 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.021750 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.014892 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.015954 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.018114 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.023114 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.035768 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.019557 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.032040 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.020178 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.015843 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.019747 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.012325 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.024001 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.026881 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.018596 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.014877 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.012444 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.013123 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.015722 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | -0.013569 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.027891 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.034665 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.052299 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.026419 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.042476 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.027512 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.019126 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.012568 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.023114 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.033015 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.018429 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.027971 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.015817 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.013070 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.017144 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.014877 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.013637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.191000
Printed all double excitations greater than 0.011864
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.294657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294659 8.018093
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.007974087863090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0244 %
Double Excitation Contribution : 8.9756 %
||T1||/||T2|| : 3.1845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.531834 |
| 2 3 | 2 1 | 65 | | -0.353260 |
| 3 2 | 1 1 | 33 | | 0.531834 |
| 3 2 | 2 1 | 34 | | -0.353260 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.013076 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.026760 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.019044 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024423 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.036778 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.020038 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.016833 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.014544 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.015660 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.013514 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.028795 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036707 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.057364 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.029154 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.049340 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.033818 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.023738 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.012582 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.015758 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013162 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.032514 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.020387 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.016034 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.018812 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023412 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.033266 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.018637 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.015461 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.012691 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.013204 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.019449 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.018687 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.016359 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.024632 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.034774 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.019666 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.012252 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.023887 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.027807 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034556 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.052064 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.026313 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.042246 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.027315 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.019021 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012493 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.013046 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.017060 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.021858 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.014959 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.016026 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.018196 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.028099 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.015794 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013131 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.013204 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.019449 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.018687 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.016359 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.024632 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.034774 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.028795 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.036707 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.057364 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.029154 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.049340 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.033818 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.023738 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.012582 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.015758 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013162 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | -0.013046 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.017060 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.021858 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.014959 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.016026 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.018196 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.024423 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.036778 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.020038 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.032514 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.020387 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.016034 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.019666 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.012252 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.023887 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.026760 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.018812 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.015461 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.012691 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.013076 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.015660 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.013514 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.027807 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.034556 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.052064 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.026313 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.042246 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.027315 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.019021 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.012493 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023412 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.033266 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.018637 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.028099 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.015794 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.013131 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.019044 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.016833 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.014544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9414
Printed all single excitations greater than 0.190813
Printed all double excitations greater than 0.011984
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 68718
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.369975
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2925775367 7.9614397614
2 0.2956924469 8.0462007801
3 0.3676841512 10.0051947070
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.010056039250898
@@ 4 2 -107.006941129031418
@@ 4 3 -106.934949424685442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8954 %
Double Excitation Contribution (+/-): 0.7898 % / 2.3148 %
||T1||/||T2|| : 5.5866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.539821 |
| 2 3 | 2 1 | 65 | | -0.366966 |
| 3 2 | 1 1 | 33 | | 0.539822 |
| 3 2 | 2 1 | 34 | | -0.366964 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011658 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013661 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.009149 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012225 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.018937 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.010270 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.008394 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007768 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.007967 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.014502 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018691 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.029410 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.014913 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.025206 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.017241 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012088 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008005 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016864 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.010643 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008315 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.008117 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011139 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.011295 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.016739 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.009379 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.009574 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.010209 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.009152 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.009777 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.007638 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.008460 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.011785 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.012789 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.016056 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.017949 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.009040 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.010118 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.010469 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.012238 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.013408 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008123 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017213 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.021273 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.026502 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.009936 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.013341 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.018544 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021517 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.011868 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.013905 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.008023 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009653 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.007051 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.008102 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.009071 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.010055 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.011543 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.007066 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.007871 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.007161 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.008402 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.008122 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009516 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.012091 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014436 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.008209 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.009574 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.010209 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.009152 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.009777 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.007638 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.008460 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.011785 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.012789 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.016056 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.017949 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.014502 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018691 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.029410 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.014913 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.025206 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.017241 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.012088 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008005 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | 0.007052 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.008102 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.009072 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.010055 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.011543 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.007066 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.007871 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.007161 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.008402 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.008123 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.009516 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012225 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.018937 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.010270 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.016864 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.010644 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.008315 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.009040 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.010118 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.010469 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.012238 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011658 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013661 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.008123 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.008117 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.021273 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.011295 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.009936 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.011868 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.008023 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.007967 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.013408 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.017213 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.026502 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.013341 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021517 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.013905 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.009653 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.011139 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.016740 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.009379 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014436 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.008209 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.009149 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.008394 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007768 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018544 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.012091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9355
Printed all single excitations greater than 0.196871
Printed all double excitations greater than 0.007048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7791 %
Double Excitation Contribution (+/-): 0.8258 % / 2.3951 %
||T1||/||T2|| : 5.4815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.550086 |
| 2 3 | 2 1 | 65 | | 0.362531 |
| 3 2 | 1 1 | 33 | | 0.550094 |
| 3 2 | 2 1 | 34 | | -0.362536 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011873 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013912 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.009948 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012734 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.019226 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.010409 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.008608 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007523 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.008128 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.015312 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019485 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.030346 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.015399 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.025856 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.017631 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012371 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008180 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016885 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.010571 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008288 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.008116 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011172 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.011605 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.016680 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.009403 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.007215 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.009800 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.010437 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.009366 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.009996 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.007806 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.008659 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.012043 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.013053 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.016403 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.018324 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.009209 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.010302 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.010673 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.012476 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.013754 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008593 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017653 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.022226 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.027142 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.010391 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.013656 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.019345 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021967 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.012271 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.014154 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.008336 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009828 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.008060 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.009001 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.009968 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.011431 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.007790 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.008308 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.008021 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009395 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.012450 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014322 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.008040 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | -0.007215 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.009800 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.010437 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.009365 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.009996 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.007805 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.008659 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.012043 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.013053 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.016403 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.018324 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.015312 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.019485 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.030345 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.015399 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.025856 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.017631 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.012371 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008180 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.008060 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.009001 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.009968 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.011431 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.007790 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008308 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.008021 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.009395 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.012733 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.019226 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.010409 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.016885 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.010571 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008288 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.009209 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.010302 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.010673 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.012476 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011873 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.013912 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.008593 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.008116 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.022226 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.011605 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.010391 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.012271 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.008336 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.008128 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.013754 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017653 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.027142 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.013656 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.021967 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.014153 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.009828 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.011172 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.016680 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.009403 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.014322 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.008039 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.009948 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | -0.008608 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007523 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.019344 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.012450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.196753
Printed all double excitations greater than 0.007179
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5339 %
Double Excitation Contribution (+/-): 1.0319 % / 2.4342 %
||T1||/||T2|| : 5.2774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.414410 |
| 2 3 | 2 1 | 65 | | 0.517970 |
| 3 2 | 1 1 | 33 | | 0.414591 |
| 3 2 | 2 1 | 34 | | 0.518209 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.008790 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.010319 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | -0.007601 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.014145 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.017353 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.027764 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.014123 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | 0.009254 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | -0.008474 |
| 4 1 1 1 | 16 11 2 2 | 32 67 | (-) 24192 | 0.008158 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.011598 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.015029 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.023712 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.011397 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.019686 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.014395 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.009223 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.023981 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.016277 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.011623 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.007763 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.013727 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.015710 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.022151 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.024971 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012614 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.007478 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.007678 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.007550 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.007764 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.007859 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.008835 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.009384 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.013235 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.014515 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.008042 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.009379 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.010843 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.025492 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.014330 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.020970 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.021761 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.013155 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.010149 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.015338 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.016788 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.010386 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.011996 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | 0.008958 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | -0.009682 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | (+) 23760 | 0.008286 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | -0.009206 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.007720 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.011089 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.012295 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.015001 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.016969 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | 0.008867 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.010010 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.010067 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.011843 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.011273 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.013263 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.017403 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.020433 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.011080 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.013020 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.007662 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.009334 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.007475 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.007675 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.007547 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.007761 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.007856 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.008831 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.009380 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.013229 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.014509 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.011593 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.015023 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.023701 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.011392 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.019678 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.014389 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.009219 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | 0.008954 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.009678 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | (+) 29154 | 0.008282 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | -0.009202 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.007716 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.011084 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.012290 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.014994 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.016961 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.008863 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.010005 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.010062 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.011837 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.011267 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.013257 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.017345 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.027751 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.014116 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.023970 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.016269 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.011618 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.007759 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.008038 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.009375 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.008786 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.010315 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | -0.007598 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.025480 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.013720 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.020960 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.022141 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.013149 |
| 3 2 2 2 | 5 12 1 1 | 37 124 | (-) 29555 | 0.008154 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.010382 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.011075 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.007658 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.010838 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.014323 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.021752 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.010144 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.016781 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.011991 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.015703 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.024960 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.012608 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.020423 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.013014 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.009330 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.014139 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | 0.009250 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | -0.008470 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.015331 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.017395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.196503
Printed all double excitations greater than 0.007447
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= 0.367684
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292584 7.961615
2 0.295703 8.046495
3 0.367694 10.005467
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.934939411944640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8986 %
Double Excitation Contribution (+/-): 0.7889 % / 2.3125 %
||T1||/||T2|| : 5.5896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.539822 |
| 2 3 | 2 1 | 65 | | -0.366985 |
| 3 2 | 1 1 | 33 | | 0.539827 |
| 3 2 | 2 1 | 34 | | -0.366986 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011655 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013658 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.009142 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012216 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.018926 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.010263 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.008391 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007767 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.007965 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.014486 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018673 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.029390 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.014904 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.025197 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.017238 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012086 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008005 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016860 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.010642 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008314 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.008109 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011129 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.011286 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.016729 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.009373 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.009563 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.010199 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.009143 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.009768 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.007630 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.008452 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.011775 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.012780 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.016046 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.017938 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.009036 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.010114 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.010465 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.012234 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.013392 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008114 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017196 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.021250 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.026480 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.009927 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.013332 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.018533 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021508 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.011864 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.013901 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.008020 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009651 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.007047 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.008098 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.009067 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.010051 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.011539 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.007064 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.007868 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.007159 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.008399 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.008121 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009515 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.012086 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014431 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.008207 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.009563 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.010199 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.009143 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.009768 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.007630 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.008452 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.011775 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.012779 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.016045 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.017938 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.014486 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018673 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.029390 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.014904 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.025197 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.017237 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.012086 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008005 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | 0.007047 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.008098 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.009067 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.010051 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.011539 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.007064 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.007868 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.007159 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.008399 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.008121 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.009515 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012216 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.018926 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.010263 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.016860 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.010642 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.008314 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.009036 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.010114 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.010465 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.012234 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011655 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013658 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.008114 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.008109 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.021250 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.011286 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.009927 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.011864 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.008020 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.007965 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.013392 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.017196 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.026480 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.013332 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021508 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.013901 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.009651 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.011129 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.016729 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.009373 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014431 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.008207 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.009142 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.008391 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007767 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018533 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.012086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9355
Printed all single excitations greater than 0.196874
Printed all double excitations greater than 0.007044
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7825 %
Double Excitation Contribution (+/-): 0.8248 % / 2.3927 %
||T1||/||T2|| : 5.4845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.550129 |
| 2 3 | 2 1 | 65 | | 0.362507 |
| 3 2 | 1 1 | 33 | | 0.550125 |
| 3 2 | 2 1 | 34 | | -0.362503 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011870 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013910 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.009940 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012725 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.019213 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.010402 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.008607 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007520 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.008126 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.015298 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019468 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.030324 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.015389 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.025848 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.017627 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012368 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008177 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016878 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.010568 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008286 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.008107 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011162 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.011592 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.016668 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.009397 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.007206 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.009791 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.010427 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.009356 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.009987 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.007798 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.008652 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.012036 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.013045 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.016394 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.018315 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.009205 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.010298 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.010669 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.012472 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.013737 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008583 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017635 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.022204 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.027121 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.010380 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.013646 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.019333 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021959 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.012268 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.014151 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.008332 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009826 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.008055 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.008995 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.009962 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.011425 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.007787 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.008304 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.008019 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009392 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.012442 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014317 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.008038 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | -0.007206 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.009792 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.010428 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.009356 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.009987 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.007798 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.008652 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.012036 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.013045 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.016394 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.018315 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.015298 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.019469 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.030324 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.015389 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.025848 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.017628 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.012368 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008178 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.008055 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.008995 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.009962 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.011425 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.007787 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008304 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.008019 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.009393 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.012725 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.019213 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.010402 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.016878 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.010568 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008286 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.009205 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.010298 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.010669 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.012472 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011870 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.013910 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.008583 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.008107 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.022205 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.011592 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.010380 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.012268 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.008332 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.008126 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.013737 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017635 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.027121 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.013646 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.021959 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.014151 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.009826 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.011162 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.016668 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.009397 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.014317 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.008038 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.009940 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | -0.008607 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007520 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.019333 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.012442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.196756
Printed all double excitations greater than 0.007175
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5380 %
Double Excitation Contribution (+/-): 1.0306 % / 2.4315 %
||T1||/||T2|| : 5.2806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.414442 |
| 2 3 | 2 1 | 65 | | 0.517964 |
| 3 2 | 1 1 | 33 | | 0.414622 |
| 3 2 | 2 1 | 34 | | 0.518202 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.008788 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.010317 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | -0.007599 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.014133 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.017338 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.027743 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.014112 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | 0.009251 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | -0.008472 |
| 4 1 1 1 | 16 11 2 2 | 32 67 | (-) 24192 | 0.008154 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.011585 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.015016 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.023692 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.011387 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.019679 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.014392 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.009222 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.023971 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.016273 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.011619 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.007762 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.013713 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.015695 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.022132 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.024953 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012605 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.007470 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.007670 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.007543 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.007757 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.007852 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.008828 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.009378 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.013226 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.014507 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.008039 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.009375 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.010828 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.025463 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.014314 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.020952 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.021741 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.013145 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.010140 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.015332 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.016779 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.010384 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.011993 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | 0.008951 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | -0.009674 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | (+) 23760 | 0.008278 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | -0.009198 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.007713 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.011082 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.012287 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.014992 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.016960 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | 0.008864 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.010006 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.010063 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.011838 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.011269 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.013260 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.017393 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.020425 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.011076 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.013017 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.007659 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.009332 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.007467 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.007667 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.007539 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.007753 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.007849 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.008824 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.009374 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.013220 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.014500 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.011580 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.015010 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.023682 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.011383 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.019671 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.014386 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.009218 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | 0.008947 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.009669 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | (+) 29154 | 0.008275 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | -0.009194 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.007709 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.011077 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.012281 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.014985 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.016952 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.008859 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.010001 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.010058 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.011833 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.011264 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.013254 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.017329 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.027730 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.014105 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.023960 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.016265 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.011614 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.007758 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.008035 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.009371 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.008784 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.010312 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | -0.007595 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.025452 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.013707 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.020943 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.022122 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.013140 |
| 3 2 2 2 | 5 12 1 1 | 37 124 | (-) 29555 | 0.008151 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.010379 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.011071 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.007655 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.010823 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.014308 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.021731 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.010136 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.016772 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.011988 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.015687 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.024942 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.012599 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.020415 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.013011 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.009327 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.014127 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | 0.009247 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | -0.008469 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.015326 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.017385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.196507
Printed all double excitations greater than 0.007443
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= 0.295703
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292658 7.963632
2 0.295808 8.049348
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= 0.295808
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292659 7.963661
2 0.295809 8.049377
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.006824389911287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9967 %
Double Excitation Contribution (+/-): 0.7616 % / 2.2417 %
||T1||/||T2|| : 5.6830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.540051 |
| 2 3 | 2 1 | 65 | | -0.367125 |
| 3 2 | 1 1 | 33 | | 0.540052 |
| 3 2 | 2 1 | 34 | | -0.367124 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011596 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013600 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.008855 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011911 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.018560 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.010083 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.008281 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007721 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.007936 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.014021 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018163 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.028772 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.014597 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.024915 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.017155 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012019 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007999 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016686 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.010595 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008269 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.007782 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010789 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.010971 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.016328 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.009176 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.009229 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.009901 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.008835 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.009490 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.007441 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.008261 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.011492 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.012520 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.015740 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.017649 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.008919 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.010003 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.010362 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.012132 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.012852 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.007812 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016609 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.020612 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.025786 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.009640 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.012986 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.018221 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021199 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.011778 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.013819 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007955 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009582 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.007923 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.008908 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.009876 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.011372 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.006982 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.007792 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.007096 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.008337 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.008080 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009474 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011901 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014244 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.008164 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.009229 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.009901 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.008835 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.009490 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.007441 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.008261 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.011492 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.012520 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.015740 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.017649 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.014021 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018163 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.028772 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.014597 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.024915 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.017155 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.012019 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.007999 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.007923 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.008908 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.009876 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.011372 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.006982 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.007792 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.007096 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.008337 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.008080 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.009474 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011911 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.018560 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.010083 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.016687 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.010596 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.008269 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.008919 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.010003 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.010362 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.012132 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011596 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013600 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.007812 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.007782 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.020612 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.010971 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.009640 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.011778 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007955 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.007936 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.012852 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016609 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.025786 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.012986 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021199 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.013819 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.009582 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010789 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.016328 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.009176 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014244 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.008164 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.008855 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.008281 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007721 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018221 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9354
Printed all single excitations greater than 0.196974
Printed all double excitations greater than 0.006932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8826 %
Double Excitation Contribution (+/-): 0.7959 % / 2.3214 %
||T1||/||T2|| : 5.5748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.550475 |
| 2 3 | 2 1 | 65 | | 0.362551 |
| 3 2 | 1 1 | 33 | | 0.550475 |
| 3 2 | 2 1 | 34 | | -0.362551 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011812 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013852 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.009724 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012455 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.018852 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.010227 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.008513 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007478 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.008098 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.014896 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018984 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.029703 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.015084 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.025565 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.017547 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012304 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008173 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016702 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.010518 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008240 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.007787 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010834 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.011266 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.016272 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.009206 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.009448 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.010121 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.009040 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.009701 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.007602 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.008456 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.011746 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.012779 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.016082 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.018019 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.009087 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.010186 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.010564 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.012369 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.013195 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008271 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017047 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.021547 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.026422 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.010085 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.013298 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.019013 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021647 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.012181 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.014070 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.008265 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009756 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.007876 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.008832 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.009781 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.011253 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.007707 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.008239 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007975 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009348 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.012251 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014128 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.007993 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.009448 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.010121 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.009040 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.009701 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.007602 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.008456 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.011746 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.012779 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.016082 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.018019 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.014896 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.018984 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.029703 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.015084 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.025565 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.017547 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.012304 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008173 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.007876 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.008832 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.009781 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.011253 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.007707 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008239 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007975 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.009348 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.012455 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.018852 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.010227 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.016702 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.010518 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008240 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.009087 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.010186 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.010564 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.012369 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011812 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.013852 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.008271 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.007787 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.021547 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.011266 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.010085 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.012181 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.008265 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.008098 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.013195 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017047 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.026422 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.013298 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.021647 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.014070 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.009756 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.010834 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.016272 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.009206 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.014128 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.007993 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.009724 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | -0.008513 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007478 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.019013 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.012251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.196858
Printed all double excitations greater than 0.007062
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.292659
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292655 7.963547
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 -107.009978602990799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0001 %
Double Excitation Contribution (+/-): 0.7607 % / 2.2392 %
||T1||/||T2|| : 5.6863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.540070 |
| 2 3 | 2 1 | 65 | | -0.367121 |
| 3 2 | 1 1 | 33 | | 0.540070 |
| 3 2 | 2 1 | 34 | | -0.367121 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011592 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013596 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.008848 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011901 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.018547 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.010076 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.008282 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007724 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.007934 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.014002 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018138 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.028739 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.014583 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.024904 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.017151 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012017 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007999 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016683 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.010595 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008269 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.007776 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010781 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.010959 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.016318 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.009171 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.009219 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.009890 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.008826 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.009480 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.007429 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.008249 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.011482 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.012509 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.015728 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.017635 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.008914 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.009997 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.010356 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.012126 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.012835 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.007800 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016591 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.020584 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.025760 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.009630 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.012976 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.018208 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021188 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.011773 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.013814 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007953 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009580 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.007919 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.008903 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.009871 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.011367 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.006980 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.007790 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.007094 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.008335 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.008080 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009474 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011894 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014241 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.008164 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.009219 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.009890 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.008826 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.009480 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.007429 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.008249 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.011482 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.012509 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.015728 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.017635 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.014002 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018138 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.028739 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.014583 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.024904 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.017151 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.012017 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.007999 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.007919 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.008903 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.009871 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.011367 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.006980 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.007790 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.007094 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.008335 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.008080 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.009474 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011901 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.018547 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.010076 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.016683 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.010595 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.008269 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.008914 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.009997 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.010356 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.012126 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011592 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013596 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.007800 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.007776 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.020584 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.010959 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.009630 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.011773 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007953 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.007934 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.012835 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016591 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.025760 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.012976 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021188 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.013814 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.009580 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010781 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.016318 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.009171 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014241 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.008164 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.008848 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.008282 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007724 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018208 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9354
Printed all single excitations greater than 0.196977
Printed all double excitations greater than 0.006928
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9888902805
Total MP2 energy: -107.2973067072
Total CC2 energy: -107.3017277426
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2136705 | 5.81427 | 46895.261 | 91.61 |
| ^1A1 | 2 | 0.2622861 | 7.13717 | 57565.141 | 91.85 |
| ^1A1 | 3 | 0.2668399 | 7.26108 | 58564.591 | 90.72 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2125682 | 5.78428 | 46653.335 | 96.71 |
| ^3A1 | 2 | 0.2583593 | 7.03031 | 56703.314 | 97.18 |
| ^3A1 | 3 | 0.2613595 | 7.11195 | 57361.786 | 97.03 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1996015 | 5.43143 | 43807.465 | 91.43 |
| ^1B1 | 2 | 0.2771007 | 7.54029 | 60816.569 | 91.74 |
| ^1B1 | 3 | 0.2797260 | 7.61173 | 61392.762 | 91.70 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1991708 | 5.41971 | 43712.929 | 96.84 |
| ^3B1 | 2 | 0.2762540 | 7.51725 | 60630.739 | 96.85 |
| ^3B1 | 3 | 0.2776817 | 7.55610 | 60944.093 | 96.91 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1996015 | 5.43143 | 43807.465 | 91.43 |
| ^1B2 | 2 | 0.2771007 | 7.54029 | 60816.569 | 91.74 |
| ^1B2 | 3 | 0.2797260 | 7.61173 | 61392.762 | 91.70 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1991708 | 5.41971 | 43712.929 | 96.84 |
| ^3B2 | 2 | 0.2762540 | 7.51725 | 60630.739 | 96.85 |
| ^3B2 | 3 | 0.2776817 | 7.55610 | 60944.093 | 96.91 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2622862 | 7.13717 | 57565.174 | 91.52 |
| ^1A2 | 2 | 0.2635118 | 7.17052 | 57834.145 | 91.77 |
| ^1A2 | 3 | 0.3286916 | 8.94415 | 72139.461 | 91.20 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2613580 | 7.11191 | 57361.449 | 97.03 |
| ^3A2 | 2 | 0.2632934 | 7.16458 | 57786.222 | 96.90 |
| ^3A2 | 3 | 0.3284295 | 8.93702 | 72081.934 | 96.65 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0880572090
2 ^1A1 -107.0394416588
3 ^1A1 -107.0348878273
1 ^3A1 -107.0891595067
2 ^3A1 -107.0433684314
3 ^3A1 -107.0403682118
1 ^1B1 -107.1021262434
2 ^1B1 -107.0246270638
3 ^1B1 -107.0220017335
1 ^3B1 -107.1025569797
2 ^3B1 -107.0254737660
3 ^3B1 -107.0240460213
1 ^1B2 -107.1021262434
2 ^1B2 -107.0246270638
3 ^1B2 -107.0220017335
1 ^3B2 -107.1025569797
2 ^3B2 -107.0254737660
3 ^3B2 -107.0240460213
1 ^1A2 -107.0394415090
2 ^1A2 -107.0382159860
3 ^1A2 -106.9730361705
1 ^3A2 -107.0403697470
2 ^3A2 -107.0384343389
3 ^3A2 -106.9732982829
Total SCF energy: -106.9888902805
Total RSTAR energy: -107.3017277426
Total CCSD energy: -107.2918004710
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2550435 | 6.94009 | 55975.580 | 95.25 |
| ^1A1 | 2 | 0.2965530 | 8.06962 | 65085.855 | 95.13 |
| ^1A1 | 3 | 0.3114216 | 8.47421 | 68349.136 | 94.99 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2518465 | 6.85309 | 55273.918 | 98.36 |
| ^3A1 | 2 | 0.2885698 | 7.85238 | 63333.745 | 98.54 |
| ^3A1 | 3 | 0.2936824 | 7.99150 | 64455.834 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2375669 | 6.46452 | 52139.909 | 95.05 |
| ^1B1 | 2 | 0.3148065 | 8.56632 | 69092.031 | 95.27 |
| ^1B1 | 3 | 0.3167765 | 8.61993 | 69524.396 | 95.18 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2351497 | 6.39875 | 51609.398 | 98.36 |
| ^3B1 | 2 | 0.3123738 | 8.50012 | 68558.128 | 98.42 |
| ^3B1 | 3 | 0.3131115 | 8.52020 | 68720.024 | 98.41 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2375669 | 6.46452 | 52139.909 | 95.05 |
| ^1B2 | 2 | 0.3148065 | 8.56632 | 69092.031 | 95.27 |
| ^1B2 | 3 | 0.3167765 | 8.61993 | 69524.396 | 95.18 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2351497 | 6.39875 | 51609.398 | 98.36 |
| ^3B2 | 2 | 0.3123738 | 8.50012 | 68558.128 | 98.42 |
| ^3B2 | 3 | 0.3131115 | 8.52020 | 68720.024 | 98.41 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2965530 | 8.06962 | 65085.851 | 94.99 |
| ^1A2 | 2 | 0.2978089 | 8.10379 | 65361.500 | 95.22 |
| ^1A2 | 3 | 0.3706585 | 10.08613 | 81350.138 | 95.16 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2936808 | 7.99146 | 64455.492 | 98.45 |
| ^3A2 | 2 | 0.2974380 | 8.09370 | 65280.090 | 98.38 |
| ^3A2 | 3 | 0.3699748 | 10.06753 | 81200.075 | 98.36 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0367569594
2 ^1A1 -106.9952474927
3 ^1A1 -106.9803788904
1 ^3A1 -107.0399539676
2 ^3A1 -107.0032306948
3 ^3A1 -106.9981180786
1 ^1B1 -107.0542335655
2 ^1B1 -106.9769940114
3 ^1B1 -106.9750240095
1 ^3B1 -107.0566507485
2 ^3B1 -106.9794266529
3 ^3B1 -106.9786889990
1 ^1B2 -107.0542335655
2 ^1B2 -106.9769940114
3 ^1B2 -106.9750240095
1 ^3B2 -107.0566507485
2 ^3B2 -106.9794266529
3 ^3B2 -106.9786889990
1 ^1A2 -106.9952475091
2 ^1A2 -106.9939915598
3 ^1A2 -106.9211419656
1 ^3A2 -106.9981196366
2 ^3A2 -106.9943624947
3 ^3A2 -106.9218257027
Total SCF energy: -106.9888902805
Total RSTAR energy: -107.2918004710
Total CC3 energy: -107.3026335759
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2502090 | 6.80853 | 54914.517 | 90.67 |
| ^1A1 | 2 | 0.2946575 | 8.01804 | 64669.842 | 91.34 |
| ^1A1 | 3 | 0.3058229 | 8.32187 | 67120.378 | 89.76 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2480273 | 6.74917 | 54435.702 | 96.40 |
| ^3A1 | 2 | 0.2884561 | 7.84929 | 63308.802 | 97.16 |
| ^3A1 | 3 | 0.2926456 | 7.96329 | 64228.290 | 97.00 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2341537 | 6.37165 | 51390.792 | 90.72 |
| ^1B1 | 2 | 0.3116346 | 8.48001 | 68395.878 | 91.07 |
| ^1B1 | 3 | 0.3146594 | 8.56232 | 69059.750 | 91.04 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2326219 | 6.32996 | 51054.611 | 96.65 |
| ^3B1 | 2 | 0.3100116 | 8.43585 | 68039.683 | 96.72 |
| ^3B1 | 3 | 0.3115911 | 8.47882 | 68386.338 | 96.77 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2341537 | 6.37165 | 51390.792 | 90.72 |
| ^1B2 | 2 | 0.3116346 | 8.48001 | 68395.878 | 91.07 |
| ^1B2 | 3 | 0.3146594 | 8.56232 | 69059.750 | 91.04 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2326219 | 6.32996 | 51054.611 | 96.65 |
| ^3B2 | 2 | 0.3100116 | 8.43585 | 68039.683 | 96.72 |
| ^3B2 | 3 | 0.3115911 | 8.47882 | 68386.338 | 96.77 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2946595 | 8.01809 | 64670.282 | 91.02 |
| ^1A2 | 2 | 0.2959754 | 8.05390 | 64959.089 | 91.20 |
| ^1A2 | 3 | 0.3681614 | 10.01818 | 80802.086 | 90.74 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2926550 | 7.96355 | 64230.342 | 97.00 |
| ^3A2 | 2 | 0.2958092 | 8.04938 | 64922.611 | 96.88 |
| ^3A2 | 3 | 0.3676942 | 10.00547 | 80699.540 | 96.54 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0524246218
2 ^1A1 -107.0079760930
3 ^1A1 -106.9968106299
1 ^3A1 -107.0546062659
2 ^3A1 -107.0141774446
3 ^3A1 -107.0099879509
1 ^1B1 -107.0684798984
2 ^1B1 -106.9909990237
3 ^1B1 -106.9879741981
1 ^3B1 -107.0700116488
2 ^3B1 -106.9926219660
3 ^3B1 -106.9910424903
1 ^1B2 -107.0684798984
2 ^1B2 -106.9909990237
3 ^1B2 -106.9879741981
1 ^3B2 -107.0700116488
2 ^3B2 -106.9926219660
3 ^3B2 -106.9910424903
1 ^1A2 -107.0079740879
2 ^1A2 -107.0066581866
3 ^1A2 -106.9344721805
1 ^3A2 -107.0099786030
2 ^3A2 -107.0068243899
3 ^3A2 -106.9349394119
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 24495.374 6162.491
Date and time (Linux) : Wed Jan 22 23:47:45 2020
Host name : nazare072.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 6 hours 48 minutes 22 seconds
Total wall time used in DALTON: 1 hour 42 minutes 45 seconds
Date and time (Linux) : Wed Jan 22 23:47:45 2020
Host name : nazare072.cluster
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