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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 21:03:05 2020
Host name : nazare077.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 1.700
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.45848472 Isotope 1
3 : 0.00000000 0.00000000 -1.24151528 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 12.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.2415152826
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4584847174
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 : 0.899601 0.000000
Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 0.899601
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 4.146610 0.000000 1.000000 0.000000
IC 4.146610 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 121877.64 MHz ( 4.065401 cm-1)
@ Nuclear repulsion energy : 15.882352941176 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 0.40181661 1.02131588 3.40674308
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: 4.42 seconds
Total wall time used in HERMIT: 1.40 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
-26.384308 -2.803808 -1.427594 -0.588694 -0.179692
-0.105105
Huckel EWMO eigenvalues for symmetry : 2
-0.743868 -0.116132
Huckel EWMO eigenvalues for symmetry : 3
-0.743868 -0.116132
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 21:03:07 2020
Host name : nazare077.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 1.09 seconds
WALL time used in FORMSUP is 0.51 seconds
@ 1 -106.153763515 2.83D+00 -1.06D+02 4 1 1 0
Virial theorem: -V/T = 1.948477
@ MULPOP Li 0.83; F -0.83;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.412786503 7.14D-01 -2.59D-01 4 1 1 0
Virial theorem: -V/T = 1.980267
@ MULPOP Li 0.52; F -0.52;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.444463936 3.06D-01 -3.17D-02 4 1 1 0
Virial theorem: -V/T = 1.970721
@ MULPOP Li 0.50; F -0.50;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.452291479 9.68D-02 -7.83D-03 4 1 1 0
Virial theorem: -V/T = 1.975720
@ MULPOP Li 0.45; F -0.45;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -106.454141313 3.05D-02 -1.85D-03 4 1 1 0
Virial theorem: -V/T = 1.975305
@ MULPOP Li 0.44; F -0.44;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -106.454423502 6.92D-03 -2.82D-04 4 1 1 0
Virial theorem: -V/T = 1.975403
@ MULPOP Li 0.43; F -0.43;
-----------------------------------------------------------------------------
@ 7 -106.454436392 1.43D-03 -1.29D-05 4 1 1 0
Virial theorem: -V/T = 1.975415
@ MULPOP Li 0.43; F -0.43;
-----------------------------------------------------------------------------
@ 8 -106.454436744 3.12D-04 -3.52D-07 4 1 1 0
Virial theorem: -V/T = 1.975419
@ MULPOP Li 0.43; F -0.43;
-----------------------------------------------------------------------------
@ 9 -106.454436760 5.14D-05 -1.61D-08 4 1 1 0
Virial theorem: -V/T = 1.975417
@ MULPOP Li 0.43; F -0.43;
-----------------------------------------------------------------------------
@ 10 -106.454436761 8.17D-06 -4.43D-10 4 1 1 0
Virial theorem: -V/T = 1.975417
@ MULPOP Li 0.43; F -0.43;
-----------------------------------------------------------------------------
@ 11 -106.454436761 1.27D-06 -8.17D-12 4 1 1 0
Virial theorem: -V/T = 1.975417
@ MULPOP Li 0.43; F -0.43;
-----------------------------------------------------------------------------
@ 12 -106.454436761 3.77D-07 -1.42D-13 4 1 1 0
@ *** DIIS converged in 12 iterations !
@ Converged SCF energy, gradient: -106.454436760556 3.77D-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 -26.14019985 -2.53306162 -1.36726212 -0.47182601 0.01057043
0.04363058 0.07202217 0.13819467 0.17552845 0.18980182
0.21171579 0.34956369 0.43923671 0.45038405 0.47757402
0.50561969 0.56863024 0.74346686 0.89404619 0.99433865
1.01219306 1.06571740 1.20714705 1.27232987
2 B1 -0.60823887 0.03617910 0.12921768 0.19154712 0.34559044
0.46244376 0.50326100 0.55546468 0.72924576 0.98377514
1.17451263 1.26834473 1.37117144 1.37824845 1.40902409
1.67799226 2.06409554 2.67924976 3.45623514 4.13925468
4.82183371
3 B2 -0.60823887 0.03617910 0.12921768 0.19154712 0.34559044
0.46244376 0.50326100 0.55546468 0.72924576 0.98377514
1.17451263 1.26834473 1.37117144 1.37824845 1.40902409
1.67799226 2.06409554 2.67924976 3.45623514 4.13925468
4.82183371
4 A2 0.17552845 0.47757402 0.50561969 1.01219306 1.20714705
1.27232987 1.33263066 1.99450442 2.54759935 4.88830850
6.07242740 11.96525702 12.02857825 15.24324354 15.55888910
31.95583426
E(LUMO) : 0.01057043 au (symmetry 1)
- E(HOMO) : -0.47182601 au (symmetry 1)
------------------------------------------
gap : 0.48239645 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.034 0.827
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.454436760556
@ Nuclear repulsion: 15.882352941176
@ Electronic energy: -122.336789701733
@ Final gradient norm: 0.000000376685
Date and time (Linux) : Wed Jan 22 21:03:08 2020
Host name : nazare077.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 -0.0004 -0.9713 -0.1978 0.0105 -0.0113 0.0190 -0.0430
2 Li :s -0.0006 -0.1073 0.2781 -0.4651 -0.1114 0.0413 0.0804
3 Li :s -0.0022 -0.0303 0.0644 0.2104 -14.3878 11.9434 -38.7314
4 Li :s -0.0035 -0.0187 0.0798 -0.2991 24.7666 -27.9994 65.1186
5 Li :s 0.0001 0.0005 -0.0028 0.0136 -3.3965 3.0117 -6.1301
6 Li :pz -0.0003 -0.0515 0.1081 -0.2625 0.0071 0.0042 -0.0190
7 Li :pz -0.0025 0.2153 -0.1552 0.1368 -0.3820 -3.2326 -1.5243
8 Li :pz -0.0001 0.0071 -0.0042 0.0355 -0.1528 -1.1912 -1.1621
9 Li :pz 0.0000 -0.0014 0.0009 -0.0050 0.5230 1.4105 0.7133
10 Li :dxx 0.0002 0.0049 -0.0101 0.0262 0.0361 0.0439 0.0792
11 Li :dyy 0.0002 0.0049 -0.0101 0.0262 0.0361 0.0439 0.0792
12 Li :dzz -0.0000 0.0062 0.0019 -0.0036 -0.0398 -0.3982 -0.1475
13 Li :dxx 0.0007 0.0075 -0.0117 -0.0188 -0.0937 0.6392 -0.0702
14 Li :dyy 0.0007 0.0075 -0.0117 -0.0188 -0.0937 0.6392 -0.0702
15 Li :dzz 0.0005 0.0025 -0.0123 -0.0414 0.0623 1.2955 0.3036
16 Li :dxx 0.0005 0.0030 -0.0124 0.0393 -2.6791 3.2256 -7.1004
17 Li :dyy 0.0005 0.0030 -0.0124 0.0393 -2.6791 3.2256 -7.1004
18 Li :dzz 0.0005 0.0031 -0.0106 0.0615 -2.7070 3.0791 -7.1352
19 Li :fxxz 0.0002 -0.0166 0.0124 -0.0118 0.0175 0.1634 0.0576
20 Li :fyyz 0.0002 -0.0166 0.0124 -0.0118 0.0175 0.1634 0.0576
21 Li :fzzz 0.0001 -0.0144 0.0142 -0.0167 0.0012 0.0721 0.0060
22 Li :fxxz 0.0002 -0.0163 0.0129 -0.0143 0.0519 0.3487 0.1889
23 Li :fyyz 0.0002 -0.0163 0.0129 -0.0143 0.0519 0.3487 0.1889
24 Li :fzzz 0.0002 -0.0162 0.0126 -0.0105 0.0562 0.3605 0.1986
25 Li :g500 -0.0000 -0.0002 -0.0003 0.0026 0.0066 -0.0011 0.0116
26 Li :g500 -0.0000 -0.0003 -0.0007 0.0051 0.0132 -0.0022 0.0231
27 Li :g500 -0.0000 0.0005 -0.0009 0.0071 -0.0033 -0.0783 -0.0217
28 Li :g500 -0.0000 -0.0002 -0.0003 0.0026 0.0066 -0.0011 0.0116
29 Li :g500 -0.0000 0.0005 -0.0009 0.0071 -0.0033 -0.0783 -0.0217
30 Li :g500 0.0000 0.0011 -0.0004 0.0048 -0.0117 -0.0859 -0.0392
31 F :s -1.0018 0.0067 -0.0082 -0.0006 -0.0002 0.0025 0.0008
32 F :s -0.0088 -0.2620 0.9216 -0.0888 0.0178 -0.0176 -0.0258
33 F :s -0.0004 0.0030 -0.0055 0.0224 0.0004 -0.0354 -0.0203
34 F :s 0.0030 0.0262 0.0062 0.0138 -0.0179 -0.0176 -0.0804
35 F :s 0.0048 -0.0098 0.0318 -0.0263 0.4199 2.7920 1.6397
36 F :pz -0.0004 0.1620 0.0564 0.9851 0.0523 -0.0502 -0.0666
37 F :pz 0.0010 0.0214 -0.0113 0.0481 -0.0064 0.0716 -0.0117
38 F :pz -0.0006 -0.0740 -0.0037 -0.1521 0.0235 -0.3137 0.0378
39 F :pz -0.0002 -0.0287 -0.0104 0.0651 -0.0752 -0.5236 -0.3681
46 F :dxx -0.0001 0.0051 -0.0000 0.0217 -0.0044 -0.0372 -0.0279
47 F :dyy -0.0001 0.0051 -0.0000 0.0217 -0.0044 -0.0372 -0.0279
48 F :dzz 0.0000 0.0030 0.0025 0.0217 -0.0027 -0.0120 -0.0287
52 F :fxxz 0.0000 0.0052 -0.0021 0.0165 -0.0025 0.0224 -0.0070
53 F :fyyz 0.0000 0.0052 -0.0021 0.0165 -0.0025 0.0224 -0.0070
54 F :fzzz 0.0000 0.0075 -0.0024 0.0189 -0.0029 0.0228 -0.0068
Orbital 8 9 10 11 12 13 14
1 Li :s -0.0136 0.0000 -0.0444 0.0328 -0.0109 -0.1151 -0.2298
2 Li :s -0.0371 0.0000 -0.1776 0.2397 0.0967 -0.3989 -0.3199
3 Li :s -21.7989 0.0000 -47.0793 43.4860 -31.2440 65.5387 -4.4543
4 Li :s 53.1700 -0.0000 82.9695 -59.7535 88.5260 -90.4891 23.9613
5 Li :s -3.6650 0.0000 -5.2902 3.7775 -4.2033 4.3998 -1.0501
6 Li :pz 0.0195 -0.0000 0.0450 -0.0105 -0.0092 0.0782 0.0045
7 Li :pz 7.3050 -0.0000 1.3987 6.9661 16.6313 10.7744 6.8854
8 Li :pz 2.7832 0.0000 0.3568 2.6646 3.0958 1.8101 0.1970
9 Li :pz -1.1472 -0.0000 -0.0994 -0.8406 -0.7675 -0.4357 -0.0165
10 Li :dxx 0.0109 -0.4235 -0.2042 -0.3192 -0.1639 0.4111 0.0243
11 Li :dyy 0.0109 0.4235 -0.2042 -0.3192 -0.1639 0.4111 0.0243
12 Li :dzz 0.5594 -0.0000 0.5574 1.1751 1.2192 1.2217 1.2987
13 Li :dxx -1.9695 1.9012 0.4140 -0.2875 -3.5150 -3.7579 -0.3562
14 Li :dyy -1.9695 -1.9012 0.4140 -0.2875 -3.5150 -3.7579 -0.3562
15 Li :dzz -1.4769 0.0000 -2.3376 -3.8300 -2.9819 -3.4489 -4.5710
16 Li :dxx -6.0605 -0.9243 -10.0817 6.5148 -11.1637 11.2942 -3.4411
17 Li :dyy -6.0605 0.9243 -10.0817 6.5148 -11.1637 11.2942 -3.4411
18 Li :dzz -6.7038 0.0000 -8.9054 7.5313 -11.6862 10.9522 -2.6243
19 Li :fxxz -0.3610 -0.0108 -0.1237 -0.3858 -0.7683 -0.2459 0.2463
20 Li :fyyz -0.3610 0.0108 -0.1237 -0.3858 -0.7683 -0.2459 0.2463
21 Li :fzzz -0.1706 0.0000 -0.0535 -0.1184 -0.3594 -0.0519 0.1268
22 Li :fxxz -0.8031 0.0274 -0.0884 -0.8021 -1.8546 -1.3642 -1.1579
23 Li :fyyz -0.8031 -0.0274 -0.0884 -0.8021 -1.8546 -1.3642 -1.1579
24 Li :fzzz -0.8065 0.0000 -0.1751 -0.9388 -1.7994 -1.0601 -0.1128
25 Li :g500 0.0449 -0.1444 -0.0651 -0.0560 0.0377 0.1522 -0.0712
26 Li :g500 0.0898 0.0000 -0.1301 -0.1119 0.0754 0.3045 -0.1424
27 Li :g500 0.1111 -0.1450 0.0764 0.2113 0.1865 0.4312 0.3727
28 Li :g500 0.0449 0.1444 -0.0651 -0.0560 0.0377 0.1522 -0.0712
29 Li :g500 0.1111 0.1450 0.0764 0.2113 0.1865 0.4312 0.3727
30 Li :g500 0.0840 -0.0000 0.1457 0.2915 0.1886 0.3140 0.4829
31 F :s -0.0111 0.0000 0.0065 0.0035 -0.0241 -0.0219 -0.0340
32 F :s -0.1177 -0.0000 0.0266 -0.0549 0.0563 0.0118 -0.1502
33 F :s 0.1373 -0.0000 -0.0880 -0.0279 0.3279 0.3418 0.5285
34 F :s 0.0386 -0.0000 -0.2370 -0.0802 0.3568 1.2103 2.5814
35 F :s -6.6759 0.0000 -0.0131 -5.7681 -15.6433 -13.5212 -15.0367
36 F :pz -0.0002 0.0000 -0.0534 -0.1191 0.0977 -0.0224 -0.0555
37 F :pz -0.1994 -0.0000 -0.0537 -0.0633 -0.4162 -0.0141 0.1609
38 F :pz 0.8596 0.0000 0.2385 0.3208 1.7771 0.0795 -0.6146
39 F :pz 1.1086 -0.0000 0.1947 1.3240 2.6075 1.9530 0.7094
40 F :dxx 0.0036 -0.0002 -0.0028 -0.0012 0.0090 0.0078 0.0128
41 F :dyy 0.0036 0.0002 -0.0028 -0.0012 0.0090 0.0078 0.0128
42 F :dzz 0.0041 -0.0000 -0.0015 -0.0018 0.0109 0.0108 0.0127
43 F :dxx 0.0109 -0.0004 -0.0068 -0.0010 0.0265 0.0254 0.0400
44 F :dyy 0.0109 0.0004 -0.0068 -0.0010 0.0265 0.0254 0.0400
45 F :dzz 0.0089 -0.0000 -0.0064 -0.0031 0.0197 0.0264 0.0415
46 F :dxx 0.1297 0.0001 -0.0989 -0.0129 0.3378 0.4555 0.8064
47 F :dyy 0.1297 -0.0001 -0.0989 -0.0129 0.3378 0.4555 0.8064
48 F :dzz 0.0683 -0.0000 -0.1119 -0.0531 0.2108 0.4408 0.8257
52 F :fxxz -0.0648 0.0005 -0.0167 -0.0138 -0.1354 0.0047 0.0431
53 F :fyyz -0.0648 -0.0005 -0.0167 -0.0138 -0.1354 0.0047 0.0431
54 F :fzzz -0.0658 -0.0000 -0.0181 -0.0139 -0.1374 0.0020 0.0451
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.1203 0.0017 0.0258 0.0156 -0.0527 -0.0053 -0.0000
2 Li :px 0.1290 -0.0095 0.0044 0.2645 -0.3754 2.2108 -0.0000
3 Li :px -0.0102 0.7281 2.3795 -1.1345 2.5410 0.1323 -0.0000
4 Li :px 0.0017 -1.3931 -1.2374 0.4579 -0.8069 -0.0342 0.0000
5 Li :dxz -0.0346 0.0958 -0.1376 -0.9035 -0.3242 0.9633 -0.0000
6 Li :dxz 0.0352 -0.2514 1.0629 3.9503 2.7399 -3.1778 0.0000
7 Li :dxz -0.0150 0.1300 -0.5942 -1.7890 -0.6757 0.7655 -0.0000
8 Li :fxxx -0.0124 0.0026 0.0065 0.0003 0.0299 0.0798 0.0854
9 Li :fxyy -0.0124 0.0026 0.0065 0.0003 0.0299 0.0798 -0.2561
10 Li :fxzz -0.0215 0.0276 0.0688 -0.0577 0.1659 -0.0883 0.0000
11 Li :fxxx -0.0129 -0.0428 -0.1255 0.0404 -0.3439 -0.4126 -0.2652
12 Li :fxyy -0.0129 -0.0428 -0.1255 0.0404 -0.3439 -0.4126 0.7956
13 Li :fxzz -0.0090 -0.0371 -0.1051 0.1393 -0.2197 0.9188 0.0000
14 Li :g500 -0.0025 0.0211 -0.0770 -0.2944 -0.1855 0.3568 0.0052
15 Li :g500 -0.0025 0.0211 -0.0770 -0.2944 -0.1855 0.3568 -0.0155
16 Li :g500 -0.0042 0.0286 -0.0581 -0.3025 -0.1378 0.4280 -0.0000
17 F :px -0.9059 0.0463 -0.1191 0.1065 0.2063 0.0380 -0.0000
18 F :px -0.0050 0.0244 0.0493 -0.0855 0.0923 -0.3735 0.0000
19 F :px 0.0371 -0.1076 -0.2121 0.3884 -0.3862 1.5747 0.0000
20 F :px -0.0195 -0.0809 -0.2943 -0.0815 -0.6889 -2.8670 0.0000
23 F :dxz 0.0262 0.0050 0.0262 -0.0060 0.0520 -0.0468 -0.0000
27 F :fxxx -0.0047 0.0105 0.0191 -0.0391 0.0358 -0.1497 -0.0023
28 F :fxyy -0.0047 0.0105 0.0191 -0.0391 0.0358 -0.1497 0.0068
29 F :fxzz -0.0122 0.0114 0.0192 -0.0386 0.0407 -0.1468 0.0000
Orbital 8 9 10 11
1 Li :px 0.1006 -0.2883 -0.0272 -0.0157
2 Li :px -1.5435 -5.2145 11.9373 7.4784
3 Li :px 1.2707 -1.9292 0.0644 -0.2235
4 Li :px -0.3526 0.5007 0.0064 0.0681
5 Li :dxz 1.8395 0.3439 3.1370 -1.0195
6 Li :dxz -8.4440 -5.1668 -3.9030 9.6461
7 Li :dxz 1.4965 0.6706 0.6996 -0.9844
8 Li :fxxx 0.0120 0.0025 -0.3334 -0.4958
9 Li :fxyy 0.0120 0.0025 -0.3334 -0.4958
10 Li :fxzz 0.2012 -0.4129 0.5576 0.6714
11 Li :fxxx -0.0305 0.8635 -0.9705 -0.4188
12 Li :fxyy -0.0305 0.8635 -0.9705 -0.4188
13 Li :fxzz -0.6320 0.3394 0.1668 -0.3135
14 Li :g500 0.5836 0.3096 0.7834 -0.6847
15 Li :g500 0.5836 0.3096 0.7834 -0.6847
16 Li :g500 0.5900 0.1684 1.0069 -0.7099
17 F :px 0.2349 0.2870 0.0649 0.3218
18 F :px 0.3693 -0.0636 -0.3695 -0.0816
19 F :px -1.5988 0.2677 1.6290 0.5451
20 F :px 1.5315 3.9224 -10.3443 -5.4619
21 F :dxz -0.0016 0.0069 -0.0091 -0.0123
22 F :dxz -0.0077 -0.0026 0.0079 0.0389
23 F :dxz -0.0179 -0.1324 0.2364 0.4562
27 F :fxxx 0.1588 -0.0144 -0.1702 -0.0726
28 F :fxyy 0.1588 -0.0144 -0.1702 -0.0726
29 F :fxzz 0.1625 -0.0189 -0.1738 -0.0875
30 F :g500 0.0001 0.0047 -0.0073 -0.0122
31 F :g500 0.0001 0.0047 -0.0073 -0.0122
32 F :g500 -0.0000 0.0045 -0.0071 -0.0126
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.1203 0.0017 0.0258 0.0156 -0.0527 -0.0053 -0.0000
2 Li :py 0.1290 -0.0095 0.0044 0.2645 -0.3754 2.2108 0.0000
3 Li :py -0.0102 0.7281 2.3795 -1.1345 2.5410 0.1323 0.0000
4 Li :py 0.0017 -1.3931 -1.2374 0.4579 -0.8069 -0.0342 -0.0000
5 Li :dyz -0.0346 0.0958 -0.1376 -0.9035 -0.3242 0.9633 0.0000
6 Li :dyz 0.0352 -0.2514 1.0629 3.9503 2.7399 -3.1778 0.0000
7 Li :dyz -0.0150 0.1300 -0.5942 -1.7890 -0.6757 0.7655 -0.0000
8 Li :fxxy -0.0124 0.0026 0.0065 0.0003 0.0299 0.0798 -0.2561
9 Li :fyyy -0.0124 0.0026 0.0065 0.0003 0.0299 0.0798 0.0854
10 Li :fyzz -0.0215 0.0276 0.0688 -0.0577 0.1659 -0.0883 0.0000
11 Li :fxxy -0.0129 -0.0428 -0.1255 0.0404 -0.3439 -0.4126 0.7956
12 Li :fyyy -0.0129 -0.0428 -0.1255 0.0404 -0.3439 -0.4126 -0.2652
13 Li :fyzz -0.0090 -0.0371 -0.1051 0.1393 -0.2197 0.9188 -0.0000
14 Li :g500 -0.0025 0.0211 -0.0770 -0.2944 -0.1855 0.3568 -0.0155
15 Li :g500 -0.0025 0.0211 -0.0770 -0.2944 -0.1855 0.3568 0.0052
16 Li :g500 -0.0042 0.0286 -0.0581 -0.3025 -0.1378 0.4280 0.0000
17 F :py -0.9059 0.0463 -0.1191 0.1065 0.2063 0.0380 0.0000
18 F :py -0.0050 0.0244 0.0493 -0.0855 0.0923 -0.3735 0.0000
19 F :py 0.0371 -0.1076 -0.2121 0.3884 -0.3862 1.5747 -0.0000
20 F :py -0.0195 -0.0809 -0.2943 -0.0815 -0.6889 -2.8670 -0.0000
23 F :dyz 0.0262 0.0050 0.0262 -0.0060 0.0520 -0.0468 0.0000
27 F :fxxy -0.0047 0.0105 0.0191 -0.0391 0.0358 -0.1497 0.0068
28 F :fyyy -0.0047 0.0105 0.0191 -0.0391 0.0358 -0.1497 -0.0023
29 F :fyzz -0.0122 0.0114 0.0192 -0.0386 0.0407 -0.1468 0.0000
Orbital 8 9 10 11
1 Li :py 0.1006 -0.2883 -0.0272 -0.0157
2 Li :py -1.5435 -5.2145 11.9373 7.4784
3 Li :py 1.2707 -1.9292 0.0644 -0.2235
4 Li :py -0.3526 0.5007 0.0064 0.0681
5 Li :dyz 1.8395 0.3439 3.1370 -1.0195
6 Li :dyz -8.4440 -5.1668 -3.9030 9.6461
7 Li :dyz 1.4965 0.6706 0.6996 -0.9844
8 Li :fxxy 0.0120 0.0025 -0.3334 -0.4958
9 Li :fyyy 0.0120 0.0025 -0.3334 -0.4958
10 Li :fyzz 0.2012 -0.4129 0.5576 0.6714
11 Li :fxxy -0.0305 0.8635 -0.9705 -0.4188
12 Li :fyyy -0.0305 0.8635 -0.9705 -0.4188
13 Li :fyzz -0.6320 0.3394 0.1668 -0.3135
14 Li :g500 0.5836 0.3096 0.7834 -0.6847
15 Li :g500 0.5836 0.3096 0.7834 -0.6847
16 Li :g500 0.5900 0.1684 1.0069 -0.7099
17 F :py 0.2349 0.2870 0.0649 0.3218
18 F :py 0.3693 -0.0636 -0.3695 -0.0816
19 F :py -1.5988 0.2677 1.6290 0.5451
20 F :py 1.5315 3.9224 -10.3443 -5.4619
21 F :dyz -0.0016 0.0069 -0.0091 -0.0123
22 F :dyz -0.0077 -0.0026 0.0079 0.0389
23 F :dyz -0.0179 -0.1324 0.2364 0.4562
27 F :fxxy 0.1588 -0.0144 -0.1702 -0.0726
28 F :fyyy 0.1588 -0.0144 -0.1702 -0.0726
29 F :fyzz 0.1625 -0.0189 -0.1738 -0.0875
30 F :g500 0.0001 0.0047 -0.0073 -0.0122
31 F :g500 0.0001 0.0047 -0.0073 -0.0122
32 F :g500 -0.0000 0.0045 -0.0071 -0.0126
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.8469 1.7014 -0.8503 -3.0570 -0.0194 0.0000 0.0248
2 Li :dxy 3.8024 -7.9516 3.7091 11.4370 0.9247 -0.0000 0.3509
3 Li :dxy -1.8486 1.6395 -0.7353 -1.4241 -0.1049 0.0000 -0.0367
4 Li :fxyz -0.0216 -0.2217 -0.4666 0.0008 0.7117 0.0000 1.5801
5 Li :fxyz 0.0548 0.6074 1.1911 0.0220 -0.3436 -0.0000 -1.0037
6 Li :g500 -0.2887 0.6066 -0.2682 -1.0655 -0.2106 -0.2887 -0.0100
7 Li :g500 -0.2887 0.6066 -0.2682 -1.0655 -0.2106 0.2887 -0.0100
8 Li :g500 -0.2900 0.5795 -0.3277 -1.1039 0.6080 0.0000 -0.2205
9 F :dxy -0.0005 -0.0025 -0.0008 -0.0047 0.0165 0.0000 0.0100
10 F :dxy -0.0008 0.0033 0.0156 -0.0092 -0.0259 0.0000 -0.0009
11 F :dxy 0.0001 0.0399 0.1270 -0.0232 -0.3752 -0.0000 -0.0851
13 F :fxyz 0.0010 -0.0083 -0.0153 0.0132 0.0206 -0.0000 0.0291
14 F :g500 -0.0002 -0.0015 -0.0030 -0.0012 0.0128 0.0003 0.0048
15 F :g500 -0.0002 -0.0015 -0.0030 -0.0012 0.0128 -0.0003 0.0048
16 F :g500 -0.0002 -0.0018 -0.0026 -0.0020 0.0135 -0.0000 0.0048
Orbital 8 9 10
1 Li :dxy -0.9067 -0.9067 0.1208
2 Li :dxy 9.8569 -0.8602 2.0639
3 Li :dxy -0.9513 0.0757 -0.1864
4 Li :fxyz -0.1978 -1.3220 0.2288
5 Li :fxyz 0.0827 0.4649 -0.1677
6 Li :g500 -1.0808 0.1705 -0.2354
7 Li :g500 -1.0808 0.1705 -0.2354
8 Li :g500 -1.1370 -0.2795 -0.2896
9 F :dxy 0.0055 -0.0070 -0.0421
10 F :dxy 0.0280 0.1905 -0.0020
11 F :dxy 0.1776 1.8934 -0.0486
12 F :fxyz -0.0057 0.0026 -0.0904
13 F :fxyz 0.0102 -0.0068 1.0936
14 F :g500 -0.0026 -0.0360 -0.0271
15 F :g500 -0.0026 -0.0360 -0.0271
16 F :g500 -0.0020 -0.0337 -0.0334
Total CPU time used in SIRIUS : 2.13 seconds
Total wall time used in SIRIUS : 0.85 seconds
Date and time (Linux) : Wed Jan 22 21:03:08 2020
Host name : nazare077.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| 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 -26.1402
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.5331
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 : -106.7436302766193137
Iter. 1: Coupled cluster CC2 energy : -106.7435256078901062
Iter. 2: Coupled cluster CC2 energy : -106.7461565244299209
Iter. 3: Coupled cluster CC2 energy : -106.7470019850342027
Iter. 4: Coupled cluster CC2 energy : -106.7469514816385754
Iter. 5: Coupled cluster CC2 energy : -106.7469604765565094
Iter. 6: Coupled cluster CC2 energy : -106.7470251717705594
Iter. 7: Coupled cluster CC2 energy : -106.7470300721630565
Iter. 8: Coupled cluster CC2 energy : -106.7470262142810071
Iter. 9: Coupled cluster CC2 energy : -106.7470262196077755
CC2 energy converged to within 0.10D-07 is -106.747026219608
Final 2-norm of the CC vector function: 3.32535275D-05
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.4544367606
Total MP2 energy: -106.7436302766
Total CC2 energy: -106.7470262196
+--------------------------------------------+
! 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. 58
Start vector guessed from diagonal
... selected element no. 59
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1985012168 5.4014928767
2 0.2753674578 7.4931296924
3 0.3050464912 8.3007372731
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.548525002798570
@@ 1 2 -106.471658761835897
@@ 1 3 -106.441979728438653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6568 %
Double Excitation Contribution : 7.3432 %
||T1||/||T2|| : 3.5522
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 | | 0.719746 |
| 1 1 | 3 2 | 59 | | -0.554349 |
| 1 1 | 7 2 | 63 | | -0.194770 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | -0.083333 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.070435 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.059415 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.055053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.192517
Printed all double excitations greater than 0.054197
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5184 %
Double Excitation Contribution : 7.4816 %
||T1||/||T2|| : 3.5166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.837897 |
| 1 1 | 4 2 | 60 | | 0.398498 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.078111 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.074091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9341
Printed all single excitations greater than 0.192373
Printed all double excitations greater than 0.054705
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4591 %
Double Excitation Contribution : 7.5409 %
||T1||/||T2|| : 3.5016
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 | | 0.630864 |
| 1 1 | 3 2 | 59 | | 0.636781 |
| 1 1 | 6 2 | 62 | | -0.230074 |
| 1 1 | 7 2 | 63 | | 0.217255 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.058355 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.070027 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | 2405 | -0.055398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.192311
Printed all double excitations greater than 0.054922
--------------------------
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. 58
Start vector guessed from diagonal
... selected element no. 59
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1953301793 5.3152045567
2 0.2731648493 7.4331936672
3 0.3039999018 8.2722581280
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.551696040307661
@@ 1 2 -106.473861370300725
@@ 1 3 -106.443026317794605
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7715 %
Double Excitation Contribution (+/-): 0.7369 % / 1.4917 %
||T1||/||T2|| : 6.6236
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 | | 0.723674 |
| 1 1 | 3 2 | 59 | | -0.573290 |
| 1 1 | 7 2 | 63 | | -0.230186 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | -0.008170 |
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.009325 |
| 1 1 1 1 | 30 1 2 1 | 86 1 | (+) 3656 | -0.006293 |
| 1 1 1 1 | 8 3 2 1 | 64 3 | (+) 2019 | 0.006141 |
| 1 1 1 1 | 14 3 2 1 | 70 3 | (+) 2418 | -0.007129 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.009438 |
| 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | 0.007072 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.010514 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | -0.007986 |
| 1 1 1 1 | 1 15 2 1 | 57 15 | (-) 1611 | 0.006183 |
| 1 1 1 1 | 1 25 2 1 | 57 25 | (-) 1621 | 0.006535 |
| 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | 0.006132 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | -0.007459 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | -0.008625 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.011731 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.025753 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.029279 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.005991 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.015777 |
| 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | -0.014902 |
| 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | -0.006769 |
| 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | -0.008334 |
| 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | 0.011235 |
| 1 1 1 1 | 33 1 2 2 | 89 57 | (-) 3973 | -0.006127 |
| 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | 0.009371 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.016565 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.021281 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.011993 |
| 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | 0.011455 |
| 1 1 1 1 | 26 3 2 2 | 82 59 | (-) 3380 | 0.007050 |
| 1 1 1 1 | 28 3 2 2 | 84 59 | (-) 3545 | -0.008608 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | -0.006713 |
| 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | 0.006651 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.007729 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.009220 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.016075 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.019186 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.013397 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.014708 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | -0.020863 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | -0.024306 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.017456 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.019157 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.015244 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.017316 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.013106 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.014372 |
| 2 1 2 1 | 12 1 1 2 | 124 57 | (+) 7683 | -0.010459 |
| 2 1 2 1 | 12 1 1 2 | 124 57 | (-) 7683 | -0.011885 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.006453 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | -0.006592 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | -0.007148 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.006648 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.011045 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.014299 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.009230 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.010288 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.015350 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.018861 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.012277 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.013615 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.012146 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.014064 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.009875 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.010917 |
| 2 1 2 1 | 12 3 1 2 | 124 59 | (+) 7685 | 0.007641 |
| 2 1 2 1 | 12 3 1 2 | 124 59 | (-) 7685 | 0.008805 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.006255 |
| 2 1 2 1 | 4 7 1 2 | 116 63 | (-) 6733 | 0.006466 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.007729 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.009220 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.016075 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.019186 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.013397 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.014708 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | -0.020863 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | -0.024306 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.017456 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.019157 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.015244 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.017316 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.013106 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.014372 |
| 3 1 3 1 | 12 1 1 2 | 155 57 | (+) 11992 | -0.010459 |
| 3 1 3 1 | 12 1 1 2 | 155 57 | (-) 11992 | -0.011885 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.006453 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | -0.006592 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | -0.007148 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.006648 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.011045 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.014299 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.009230 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.010288 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.015350 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.018861 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.012277 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.013615 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.012146 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.014064 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.009875 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.010917 |
| 3 1 3 1 | 12 3 1 2 | 155 59 | (+) 11994 | 0.007641 |
| 3 1 3 1 | 12 3 1 2 | 155 59 | (-) 11994 | 0.008805 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.006255 |
| 3 1 3 1 | 4 7 1 2 | 147 63 | (-) 10794 | 0.006466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.197759
Printed all double excitations greater than 0.005971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3597 %
Double Excitation Contribution (+/-): 0.8310 % / 1.8094 %
||T1||/||T2|| : 6.0724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.839719 |
| 1 1 | 4 2 | 60 | | 0.418846 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.035576 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | -0.036743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.197342
Printed all double excitations greater than 0.032498
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0210 %
Double Excitation Contribution (+/-): 0.9229 % / 2.0561 %
||T1||/||T2|| : 5.7068
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 | | 0.657034 |
| 1 1 | 3 2 | 59 | | 0.640193 |
| 1 1 | 6 2 | 62 | | -0.232394 |
| 1 1 | 7 2 | 63 | | 0.233343 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | -0.046716 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.038587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.196998
Printed all double excitations greater than 0.034520
*******************************************************************************
--------------------------
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. 32
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 63
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2702625235 7.3542173651
2 0.3392363971 9.2310919383
3 0.3525563556 9.5935464490
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.476763696087033
@@ 2 2 -106.407789822553084
@@ 2 3 -106.394469863965753
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6636 %
Double Excitation Contribution : 7.3364 %
||T1||/||T2|| : 3.5540
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 | | 0.821069 |
| 2 1 | 2 2 | 33 | | -0.455852 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 42 1 1 | 16 42 | 5510 | -0.055386 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | 5541 | -0.054564 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | 0.054896 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | -0.058411 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.073242 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.070913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.192524
Printed all double excitations greater than 0.054171
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4809 %
Double Excitation Contribution : 7.5191 %
||T1||/||T2|| : 3.5071
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 | | 0.464726 |
| 2 1 | 2 2 | 33 | | 0.789711 |
| 2 1 | 4 2 | 35 | | -0.262295 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.069111 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | -0.065644 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.057422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.192334
Printed all double excitations greater than 0.054842
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2086 %
Double Excitation Contribution : 6.7914 %
||T1||/||T2|| : 3.7047
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 | | 0.722551 |
| 1 2 | 3 1 | 65 | | -0.547232 |
| 1 2 | 7 1 | 69 | | -0.198215 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | -0.057369 |
| 4 1 3 1 | 13 25 1 2 | 131 81 | 10851 | -0.054687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9312
Printed all single excitations greater than 0.193089
Printed all double excitations greater than 0.052120
*******************************************************************************
--------------------------
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. 32
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 63
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2693605618 7.3296737394
2 0.3383541808 9.2070856140
3 0.3499860243 9.5236041744
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.477665657762969
@@ 2 2 -106.408672038762020
@@ 2 3 -106.397040195341575
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3484 %
Double Excitation Contribution (+/-): 0.7978 % / 1.8538 %
||T1||/||T2|| : 6.0591
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 | | 0.833383 |
| 2 1 | 2 2 | 33 | | -0.475038 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.037105 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.036041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.197331
Printed all double excitations greater than 0.032567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2169 %
Double Excitation Contribution (+/-): 0.8494 % / 1.9337 %
||T1||/||T2|| : 5.9103
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 | | 0.488697 |
| 2 1 | 2 2 | 33 | | 0.798084 |
| 2 1 | 4 2 | 35 | | -0.276179 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.034031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197197
Printed all double excitations greater than 0.033365
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7523 %
Double Excitation Contribution (+/-): 0.6827 % / 1.5650 %
||T1||/||T2|| : 6.5947
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 | | 0.724128 |
| 1 2 | 3 1 | 65 | | -0.559486 |
| 1 2 | 7 1 | 69 | | -0.218699 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.025476 |
| 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | -0.006051 |
| 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | -0.014050 |
| 2 1 1 1 | 11 26 1 2 | 11 82 | (-) 10865 | 0.012442 |
| 2 1 1 1 | 16 26 1 2 | 16 82 | (-) 10870 | 0.007265 |
| 2 1 1 1 | 18 26 1 2 | 18 82 | (-) 10872 | -0.009370 |
| 2 1 1 1 | 23 26 1 2 | 23 82 | (-) 10877 | 0.006047 |
| 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.009834 |
| 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.020077 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.016415 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | 0.026227 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.021049 |
| 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | 0.019032 |
| 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | 0.015602 |
| 2 1 1 1 | 27 26 2 2 | 58 82 | (-) 10912 | 0.011527 |
| 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | 0.007478 |
| 2 1 1 1 | 22 28 1 2 | 22 84 | (-) 11144 | 0.006684 |
| 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | -0.007477 |
| 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | -0.011496 |
| 2 1 1 1 | 4 29 1 2 | 4 85 | (-) 11260 | -0.008241 |
| 2 1 1 1 | 9 29 1 2 | 9 85 | (-) 11265 | -0.006023 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | -0.006404 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.010821 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.013705 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | 0.008757 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.009816 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | 0.015141 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | -0.018148 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | 0.011542 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | -0.012679 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | 0.012004 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | -0.013506 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | 0.009341 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | -0.010178 |
| 2 1 1 1 | 4 29 2 2 | 35 85 | (+) 11291 | 0.007003 |
| 2 1 1 1 | 4 29 2 2 | 35 85 | (-) 11291 | -0.007517 |
| 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | 0.009075 |
| 2 1 1 1 | 28 32 2 2 | 59 88 | (+) 11717 | -0.006926 |
| 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | 0.006016 |
| 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | 0.008477 |
| 2 1 1 1 | 24 42 2 2 | 55 98 | (+) 13053 | -0.006302 |
| 2 1 1 1 | 1 48 1 2 | 1 104 | (+) 13803 | -0.013165 |
| 2 1 1 1 | 3 48 1 2 | 3 104 | (+) 13805 | 0.009766 |
| 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | -0.009077 |
| 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | 0.010073 |
| 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.008187 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.007755 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.009149 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.016188 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.018913 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.013157 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.014454 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | -0.021087 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | 0.023990 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.016959 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.018414 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | -0.015413 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | 0.016988 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | -0.012728 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | 0.013756 |
| 1 1 2 1 | 27 26 1 2 | 89 82 | (+) 10943 | -0.009880 |
| 1 1 2 1 | 27 26 1 2 | 89 82 | (-) 10943 | 0.010492 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (+) 10946 | -0.006078 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | 0.006449 |
| 1 1 2 1 | 32 26 1 2 | 94 82 | (+) 10948 | -0.006718 |
| 1 1 2 1 | 32 26 1 2 | 94 82 | (-) 10948 | 0.007215 |
| 1 1 2 1 | 9 28 1 2 | 71 84 | (+) 11193 | 0.007471 |
| 1 1 2 1 | 9 28 1 2 | 71 84 | (-) 11193 | 0.012515 |
| 1 1 2 1 | 11 28 1 2 | 73 84 | (-) 11195 | -0.015082 |
| 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.018770 |
| 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | -0.018233 |
| 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | 0.010479 |
| 1 1 2 1 | 29 28 1 2 | 91 84 | (-) 11213 | -0.009344 |
| 1 1 2 1 | 34 28 1 2 | 96 84 | (-) 11218 | -0.006012 |
| 1 1 2 1 | 36 28 1 2 | 98 84 | (-) 11220 | 0.006929 |
| 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.021049 |
| 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | -0.013053 |
| 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | -0.007678 |
| 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.023571 |
| 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | -0.016594 |
| 4 1 3 1 | 7 25 1 2 | 125 81 | (-) 10845 | -0.018607 |
| 4 1 3 1 | 8 25 1 2 | 126 81 | (-) 10846 | 0.008041 |
| 4 1 3 1 | 9 25 1 2 | 127 81 | (-) 10847 | 0.021221 |
| 4 1 3 1 | 12 25 1 2 | 130 81 | (-) 10850 | 0.006279 |
| 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.026475 |
| 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | -0.006494 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.013576 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.011117 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | -0.018900 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | -0.014562 |
| 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | -0.014694 |
| 4 1 3 1 | 3 51 1 2 | 121 107 | (+) 14325 | 0.011803 |
| 4 1 3 1 | 5 51 1 2 | 123 107 | (+) 14327 | -0.008871 |
| 2 2 1 2 | 22 2 2 1 | 53 114 | (+) 15195 | 0.007147 |
| 2 2 1 2 | 24 2 2 1 | 55 114 | (+) 15197 | -0.006020 |
| 2 2 1 2 | 1 5 1 1 | 1 117 | (+) 15545 | 0.006715 |
| 4 2 3 2 | 15 4 1 1 | 133 116 | (+) 15543 | -0.009045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.197740
Printed all double excitations greater than 0.005997
*******************************************************************************
--------------------------
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. 32
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 79
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2702625235 7.3542173651
2 0.3392363971 9.2310919383
3 0.3525563556 9.5935464490
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.476763696087033
@@ 3 2 -106.407789822553070
@@ 3 3 -106.394469863965782
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6636 %
Double Excitation Contribution : 7.3364 %
||T1||/||T2|| : 3.5540
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 | | 0.821069 |
| 3 1 | 2 2 | 33 | | -0.455852 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 42 1 1 | 16 42 | 5510 | -0.054564 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | 5541 | -0.055386 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | 0.054896 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | -0.058411 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.073242 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.070913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.192524
Printed all double excitations greater than 0.054171
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4809 %
Double Excitation Contribution : 7.5191 %
||T1||/||T2|| : 3.5071
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 | | 0.464726 |
| 3 1 | 2 2 | 33 | | 0.789711 |
| 3 1 | 4 2 | 35 | | -0.262295 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.069111 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | -0.065644 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.057422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.192334
Printed all double excitations greater than 0.054842
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2086 %
Double Excitation Contribution : 6.7914 %
||T1||/||T2|| : 3.7047
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 | | 0.722551 |
| 1 3 | 3 1 | 81 | | -0.547232 |
| 1 3 | 7 1 | 85 | | -0.198215 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | -0.057369 |
| 1 1 3 1 | 23 46 1 2 | 101 102 | 13635 | -0.054687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9312
Printed all single excitations greater than 0.193089
Printed all double excitations greater than 0.052120
*******************************************************************************
--------------------------
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. 32
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 79
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2693605618 7.3296737394
2 0.3383541808 9.2070856140
3 0.3499860243 9.5236041744
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.477665657762969
@@ 3 2 -106.408672038762006
@@ 3 3 -106.397040195341575
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3484 %
Double Excitation Contribution (+/-): 0.7978 % / 1.8538 %
||T1||/||T2|| : 6.0591
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 | | 0.833383 |
| 3 1 | 2 2 | 33 | | -0.475038 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.037105 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.036041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.197331
Printed all double excitations greater than 0.032567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2169 %
Double Excitation Contribution (+/-): 0.8494 % / 1.9337 %
||T1||/||T2|| : 5.9103
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 | | 0.488697 |
| 3 1 | 2 2 | 33 | | 0.798084 |
| 3 1 | 4 2 | 35 | | -0.276179 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.034031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197197
Printed all double excitations greater than 0.033365
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7523 %
Double Excitation Contribution (+/-): 0.6827 % / 1.5650 %
||T1||/||T2|| : 6.5947
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 | | 0.724128 |
| 1 3 | 3 1 | 81 | | -0.559486 |
| 1 3 | 7 1 | 85 | | -0.218699 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | -0.009077 |
| 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | 0.010073 |
| 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.009149 |
| 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.018913 |
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.014454 |
| 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | 0.023990 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.018414 |
| 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | 0.016988 |
| 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | 0.013756 |
| 3 1 1 1 | 28 47 1 2 | 28 103 | (-) 13696 | 0.010492 |
| 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | 0.006449 |
| 3 1 1 1 | 2 47 2 2 | 33 103 | (-) 13701 | 0.007215 |
| 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.009834 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.020077 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.016415 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | 0.026227 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.021049 |
| 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | 0.019032 |
| 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | 0.015602 |
| 3 1 1 1 | 28 47 2 2 | 59 103 | (-) 13727 | 0.011527 |
| 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | 0.007478 |
| 3 1 1 1 | 10 49 2 2 | 41 105 | (+) 13977 | 0.007471 |
| 3 1 1 1 | 10 49 2 2 | 41 105 | (-) 13977 | 0.012515 |
| 3 1 1 1 | 12 49 2 2 | 43 105 | (-) 13979 | -0.015082 |
| 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.018770 |
| 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | -0.018233 |
| 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | 0.010479 |
| 3 1 1 1 | 30 49 2 2 | 61 105 | (-) 13997 | -0.009344 |
| 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | -0.014694 |
| 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | -0.011496 |
| 3 1 1 1 | 5 50 1 2 | 5 106 | (-) 14075 | -0.008241 |
| 3 1 1 1 | 10 50 1 2 | 10 106 | (-) 14080 | -0.006023 |
| 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.009075 |
| 3 1 1 1 | 29 53 1 2 | 29 109 | (+) 14501 | -0.006926 |
| 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | -0.007678 |
| 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.008187 |
| 4 1 2 1 | 4 49 1 2 | 66 105 | (-) 14002 | -0.006012 |
| 4 1 2 1 | 6 49 1 2 | 68 105 | (-) 14004 | 0.006929 |
| 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.021049 |
| 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | -0.013053 |
| 1 1 3 1 | 17 46 1 2 | 95 102 | (-) 13629 | -0.018607 |
| 1 1 3 1 | 18 46 1 2 | 96 102 | (-) 13630 | 0.008041 |
| 1 1 3 1 | 19 46 1 2 | 97 102 | (-) 13631 | 0.021221 |
| 1 1 3 1 | 22 46 1 2 | 100 102 | (-) 13634 | 0.006279 |
| 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.026475 |
| 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.025476 |
| 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | -0.006051 |
| 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | -0.014050 |
| 1 1 3 1 | 37 46 1 2 | 115 102 | (-) 13649 | 0.012442 |
| 1 1 3 1 | 42 46 1 2 | 120 102 | (-) 13654 | 0.007265 |
| 1 1 3 1 | 44 46 1 2 | 122 102 | (-) 13656 | -0.009370 |
| 1 1 3 1 | 49 46 1 2 | 127 102 | (-) 13661 | 0.006047 |
| 1 1 3 1 | 48 48 1 2 | 126 104 | (-) 13928 | 0.006684 |
| 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | -0.007477 |
| 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | -0.006404 |
| 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.013705 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.009816 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | -0.018148 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | -0.012679 |
| 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | -0.013506 |
| 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | -0.010178 |
| 1 1 3 1 | 30 49 1 2 | 108 105 | (-) 14044 | -0.007517 |
| 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | -0.006494 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.013576 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.011117 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | -0.018900 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | -0.014562 |
| 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | 0.006016 |
| 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.023571 |
| 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | -0.016594 |
| 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | 0.008477 |
| 3 2 1 2 | 25 7 1 1 | 25 119 | (+) 15837 | -0.006302 |
| 3 2 1 2 | 23 23 1 1 | 23 135 | (+) 17979 | 0.007147 |
| 3 2 1 2 | 25 23 1 1 | 25 135 | (+) 17981 | -0.006020 |
| 1 2 3 2 | 27 12 1 1 | 105 124 | (+) 16587 | -0.013165 |
| 1 2 3 2 | 29 12 1 1 | 107 124 | (+) 16589 | 0.009766 |
| 1 2 3 2 | 13 16 1 1 | 91 128 | (+) 17109 | 0.011803 |
| 1 2 3 2 | 15 16 1 1 | 93 128 | (+) 17111 | -0.008871 |
| 1 2 3 2 | 25 25 1 1 | 103 137 | (+) 18327 | -0.009045 |
| 1 2 3 2 | 27 25 1 1 | 105 137 | (+) 18329 | 0.006715 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.013157 |
| 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.016959 |
| 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | -0.011542 |
| 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | 0.012728 |
| 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | -0.009341 |
| 4 1 1 2 | 15 45 1 1 | 15 107 | (+) 33295 | 0.009880 |
| 4 1 1 2 | 1 45 2 1 | 17 107 | (+) 33297 | -0.007003 |
| 4 1 1 2 | 11 52 2 1 | 27 114 | (+) 33965 | 0.006718 |
| 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.007755 |
| 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | -0.008757 |
| 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | 0.015413 |
| 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | -0.012004 |
| 3 1 2 2 | 9 49 1 1 | 41 111 | (+) 33697 | 0.006078 |
| 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.016188 |
| 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.010821 |
| 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | 0.021087 |
| 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | -0.015141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.197740
Printed all double excitations greater than 0.005997
*******************************************************************************
--------------------------
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. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3726791678 10.1411160207
2 0.4218798885 11.4799357368
3 0.4231663728 11.5149427545
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.374347051857058
@@ 4 2 -106.325146331095297
@@ 4 3 -106.323859846825016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6962 %
Double Excitation Contribution : 7.3038 %
||T1||/||T2|| : 3.5625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.950422 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | 0.059393 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | -0.064238 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.080855 |
| 4 1 1 1 | 1 32 2 1 | 17 32 | 20887 | -0.062587 |
| 4 1 1 1 | 4 32 2 1 | 20 32 | 20890 | -0.054787 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | -0.079472 |
| 2 1 3 1 | 17 31 1 1 | 80 31 | 20856 | -0.062587 |
| 2 1 3 1 | 20 31 1 1 | 83 31 | 20859 | -0.054787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.192558
Printed all double excitations greater than 0.054051
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0705 %
Double Excitation Contribution : 6.9295 %
||T1||/||T2|| : 3.6648
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 | | 0.582079 |
| 2 3 | 2 1 | 65 | | -0.321007 |
| 3 2 | 1 1 | 33 | | 0.582079 |
| 3 2 | 2 1 | 34 | | -0.321007 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.015066 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.022918 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.020365 |
| 4 1 1 1 | 10 5 1 2 | 10 61 | 23606 | -0.010624 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.015581 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.011095 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.019356 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.014065 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.023391 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.016625 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.019204 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036535 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.029758 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.044103 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.037139 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.029849 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.025911 |
| 3 1 2 1 | 20 5 1 2 | 52 61 | 23648 | -0.019685 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.011808 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013668 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.017561 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.016365 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.013170 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.017773 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.012452 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.021238 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | 0.033302 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | -0.016041 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.035821 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.013655 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.045181 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.043345 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.012182 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.017214 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.032484 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.026419 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.038763 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.032913 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.025972 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022859 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | 23679 | -0.017996 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.012068 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.016399 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | 0.018456 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.021835 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.020884 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.011482 |
| 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | 0.010589 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.015490 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.014581 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.011682 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | 0.033302 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | -0.016041 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | -0.035821 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.013655 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.045181 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.019204 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.036535 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.029758 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.044103 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.037139 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.029849 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.025911 |
| 4 2 1 2 | 9 7 2 1 | 25 119 | 29073 | -0.019685 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.011808 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013668 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | -0.016399 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | 0.018456 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.021835 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.020884 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.011482 |
| 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | 0.010589 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.019356 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.014065 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.023391 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.017561 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.016365 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.013170 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.043345 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.012182 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.022918 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.020365 |
| 3 2 2 2 | 14 6 1 1 | 46 118 | 29000 | -0.010624 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | 0.015581 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.015066 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.016625 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.017214 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.032484 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.026419 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.038763 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.032913 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.025972 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.022859 |
| 2 2 3 2 | 25 6 1 1 | 88 118 | 29042 | -0.017996 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.012068 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.017773 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.012452 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.021238 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.015490 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.014581 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.011682 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.011095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.192946
Printed all double excitations greater than 0.010530
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1913 %
Double Excitation Contribution : 6.8087 %
||T1||/||T2|| : 3.6996
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 | | -0.585567 |
| 2 3 | 2 1 | 65 | | 0.316870 |
| 3 2 | 1 1 | 33 | | 0.585567 |
| 3 2 | 2 1 | 34 | | -0.316870 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.015166 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.023074 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.020499 |
| 4 1 1 1 | 10 5 1 2 | 10 61 | 23606 | -0.010691 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.015681 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.016854 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.013141 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.022526 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.016734 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.017064 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.035672 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.029611 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.044127 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.037333 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.029992 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.026066 |
| 3 1 2 1 | 20 5 1 2 | 52 61 | 23648 | -0.019806 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.011880 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013752 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.017185 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.016050 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.012959 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.016854 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.012124 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.020654 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | 0.033563 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | -0.016168 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.036096 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.013767 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.045522 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.043653 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.012270 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.017064 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.032411 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.026472 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.038954 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.033173 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.026229 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.023072 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | 23679 | -0.018170 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.012175 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.016214 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | 0.018254 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.021569 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.020611 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.011331 |
| 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | 0.010451 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.015358 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.014542 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.011628 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.033563 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.016168 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.036096 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.013767 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.045522 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.017064 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.035672 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.029611 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.044127 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.037333 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.029992 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.026066 |
| 4 2 1 2 | 9 7 2 1 | 25 119 | 29073 | 0.019806 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.011880 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013752 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | 0.016214 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | -0.018254 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.021569 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.020611 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.011331 |
| 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.010451 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.016854 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.013141 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.022526 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.017185 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.016050 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.012959 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.043653 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.012270 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.023074 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.020499 |
| 3 2 2 2 | 14 6 1 1 | 46 118 | 29000 | 0.010691 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | -0.015681 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.015166 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.016734 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.017064 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.032411 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.026472 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.038954 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.033173 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.026229 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.023072 |
| 2 2 3 2 | 25 6 1 1 | 88 118 | 29042 | 0.018170 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | 0.012175 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.016854 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.012124 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.020654 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.015358 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.014542 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.011628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.193071
Printed all double excitations greater than 0.010437
*******************************************************************************
--------------------------
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. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3730412303 10.1509682436
2 0.4200757053 11.4308414144
3 0.4229778342 11.5098123598
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.373984989316099
@@ 4 2 -106.326950514299085
@@ 4 3 -106.324048385369451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2465 %
Double Excitation Contribution (+/-): 0.8581 % / 1.8955 %
||T1||/||T2|| : 5.9428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.973665 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.041477 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | 0.040798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.197227
Printed all double excitations greater than 0.033188
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4290 %
Double Excitation Contribution (+/-): 0.8627 % / 1.7084 %
||T1||/||T2|| : 6.1559
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 | | 0.584362 |
| 2 3 | 2 1 | 65 | | -0.339080 |
| 3 2 | 1 1 | 33 | | 0.584362 |
| 3 2 | 2 1 | 34 | | -0.339080 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | -0.007544 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.010699 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.011474 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.009560 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.010200 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (+) 23608 | 0.007491 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | -0.007805 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.008585 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.006913 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.011785 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (+) 23538 | -0.006939 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.008327 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.008331 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.017549 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.014626 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.021892 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.018569 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.014967 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013000 |
| 3 1 2 1 | 20 5 1 2 | 52 61 | (-) 23648 | 0.009882 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006861 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.009204 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.008600 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.006960 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.007744 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008228 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.010645 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.014867 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.016649 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | -0.007280 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | 0.008014 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | -0.016128 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.017916 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.006681 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.006815 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.020783 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.022599 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.020192 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.021692 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.007335 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.010947 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.015523 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.011038 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.012955 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.017094 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.019220 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.015296 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.016453 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.012108 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.013025 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.010814 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011470 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | (+) 23679 | -0.008675 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | (-) 23679 | 0.009035 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | -0.007040 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.008591 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | (+) 23757 | 0.008213 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | (-) 23757 | -0.009669 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.010466 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.011467 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.010226 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.010977 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.007597 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.008109 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.007205 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.007660 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | 0.014867 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | -0.016649 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | -0.007280 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | 0.008014 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | -0.016128 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | 0.017916 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.006681 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.006815 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.020783 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.022599 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.008331 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.017549 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.014626 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.021892 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.018569 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.014967 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.013000 |
| 4 2 1 2 | 9 7 2 1 | 25 119 | (-) 29073 | 0.009882 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006861 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | -0.007040 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | 0.008591 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | (+) 29151 | 0.008213 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | (-) 29151 | -0.009669 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.010466 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.011467 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.010226 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.010977 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.008585 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.006913 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.011785 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.009204 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.008600 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.006960 |
| 4 2 1 2 | 1 27 2 1 | 17 139 | (+) 30945 | 0.008675 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.020192 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.021692 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.010699 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.011474 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.009560 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.010200 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (+) 29002 | 0.007491 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | -0.007805 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.010947 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.011038 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.017094 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.008228 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.010814 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.007544 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (+) 28932 | -0.006939 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.008327 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.007335 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.015523 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.012955 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.019220 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.016453 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.013025 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.011470 |
| 2 2 3 2 | 25 6 1 1 | 88 118 | (-) 29042 | 0.009035 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.007744 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.010645 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.008109 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.007660 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.015296 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.007597 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.012108 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | -0.007205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.197412
Printed all double excitations greater than 0.006414
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3233 %
Double Excitation Contribution (+/-): 0.8954 % / 1.7813 %
||T1||/||T2|| : 6.0298
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 | | -0.597610 |
| 2 3 | 2 1 | 65 | | 0.324778 |
| 3 2 | 1 1 | 33 | | 0.597610 |
| 3 2 | 2 1 | 34 | | -0.324778 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | (+) 23532 | 0.006577 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | -0.007739 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.010977 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.011774 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.009803 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.010461 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (+) 23608 | 0.007677 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | -0.008000 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.009431 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.007028 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.011666 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (+) 23538 | -0.007115 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.008539 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.009732 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018621 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.015222 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.022614 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.019091 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.015374 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013342 |
| 3 1 2 1 | 20 5 1 2 | 52 61 | (-) 23648 | 0.010140 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.007032 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.008917 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.008350 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.006710 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.007837 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008328 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.010456 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.015299 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.017112 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | -0.007498 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | 0.008246 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | -0.016606 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.018416 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.006872 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.007024 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.021382 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.023230 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.020725 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.022265 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.007685 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.011585 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016118 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.011581 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.013390 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.017831 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.019765 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.015911 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.016872 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.012532 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.013310 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.011169 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011734 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | (+) 23679 | -0.008978 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | (-) 23679 | 0.009240 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | -0.006781 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.008305 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | (+) 23757 | 0.007949 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | (-) 23757 | -0.009350 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.010110 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.011051 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.009837 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.010561 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.007554 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.007759 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.007217 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.007323 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.015299 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.017112 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | 0.007498 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.008246 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.016606 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.018416 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.006872 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.007024 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.021382 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.023230 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.009732 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.018621 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.015222 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.022614 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.019091 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.015374 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013342 |
| 4 2 1 2 | 9 7 2 1 | 25 119 | (-) 29073 | -0.010140 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.007032 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | 0.006781 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | -0.008305 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | (+) 29151 | -0.007949 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | (-) 29151 | 0.009350 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.010110 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.011051 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.009837 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.010561 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.009431 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.007028 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.011666 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.008917 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.008350 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.006710 |
| 4 2 1 2 | 1 27 2 1 | 17 139 | (+) 30945 | -0.008978 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.020725 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.022265 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.010977 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.011774 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.009803 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.010461 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (+) 29002 | -0.007677 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | 0.008000 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.011585 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.011581 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.017831 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008328 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.011169 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (+) 28926 | -0.006577 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.007739 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (+) 28932 | 0.007115 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.008539 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.007685 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.016118 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.013390 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.019765 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.016872 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.013310 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011734 |
| 2 2 3 2 | 25 6 1 1 | 88 118 | (-) 29042 | -0.009240 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.007837 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.010456 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.007759 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.007323 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.015911 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.007554 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.012532 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.007217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.197305
Printed all double excitations greater than 0.006544
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 : -106.7470262196077755
Iter. 1: Coupled cluster CCSD energy : -106.7369961778390035
Iter. 2: Coupled cluster CCSD energy : -106.7395718688138260
Iter. 3: Coupled cluster CCSD energy : -106.7409284967104384
Iter. 4: Coupled cluster CCSD energy : -106.7407706265372695
Iter. 5: Coupled cluster CCSD energy : -106.7406789013166133
Iter. 6: Coupled cluster CCSD energy : -106.7406750920747527
Iter. 7: Coupled cluster CCSD energy : -106.7406697855125373
Iter. 8: Coupled cluster CCSD energy : -106.7406692687115282
Iter. 9: Coupled cluster CCSD energy : -106.7406711646440698
Iter. 10: Coupled cluster CCSD energy : -106.7406711581242860
CCSD energy converged to within 0.10D-07 is -106.740671158124
Final 2-norm of the CC vector function: 1.35085304D-05
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.4544367606
Total RSTAR energy: -106.7470262196
Total CCSD energy: -106.7406711581
+--------------------------------------------+
! 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 0.2288453755 6.2271994383
2 0.3096827752 8.4268969789
3 0.3448825218 9.3847308081
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.511825782590250
@@ 1 2 -106.430988382933563
@@ 1 3 -106.395788636321441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4821 %
Double Excitation Contribution : 4.5179 %
||T1||/||T2|| : 4.5972
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 | | 0.699916 |
| 1 1 | 3 2 | 59 | | -0.573866 |
| 1 1 | 6 2 | 62 | | 0.200719 |
| 1 1 | 7 2 | 63 | | -0.221270 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | -0.045300 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.046258 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.046657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.195430
Printed all double excitations greater than 0.042511
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5415 %
Double Excitation Contribution : 4.4585 %
||T1||/||T2|| : 4.6292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.814794 |
| 1 1 | 4 2 | 60 | | 0.441397 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.048824 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.056833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9297
Printed all single excitations greater than 0.195491
Printed all double excitations greater than 0.042230
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7281 %
Double Excitation Contribution : 4.2719 %
||T1||/||T2|| : 4.7338
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 | | 0.676197 |
| 1 1 | 3 2 | 59 | | 0.595824 |
| 1 1 | 6 2 | 62 | | -0.249539 |
| 1 1 | 7 2 | 63 | | 0.234101 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.045938 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.041980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.195681
Printed all double excitations greater than 0.041337
--------------------------
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 0.2185367473 5.9466873950
2 0.3043166403 8.2808770219
3 0.3433133722 9.3420320745
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.522134410816207
@@ 1 2 -106.436354517779861
@@ 1 3 -106.397357785953858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6098 %
Double Excitation Contribution (+/-): 0.3824 % / 1.0078 %
||T1||/||T2|| : 8.4222
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 | | 0.687999 |
| 1 1 | 3 2 | 59 | | -0.590808 |
| 1 1 | 7 2 | 63 | | -0.269357 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | -0.005676 |
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.006593 |
| 1 1 1 1 | 30 1 2 1 | 86 1 | (+) 3656 | -0.005089 |
| 1 1 1 1 | 8 3 2 1 | 64 3 | (+) 2019 | 0.004775 |
| 1 1 1 1 | 14 3 2 1 | 70 3 | (+) 2418 | -0.005599 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.007577 |
| 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | 0.006359 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.008684 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | -0.007343 |
| 1 1 1 1 | 1 15 2 1 | 57 15 | (-) 1611 | 0.005241 |
| 1 1 1 1 | 1 23 2 1 | 57 23 | (-) 1619 | 0.005019 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.004861 |
| 1 1 1 1 | 1 25 2 1 | 57 25 | (-) 1621 | 0.005570 |
| 1 1 1 1 | 3 25 2 1 | 59 25 | (-) 1736 | -0.004818 |
| 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | 0.005300 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.008052 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.015072 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.021707 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.005773 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.013078 |
| 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | -0.012502 |
| 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | -0.006317 |
| 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | -0.007029 |
| 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | 0.010261 |
| 1 1 1 1 | 33 1 2 2 | 89 57 | (-) 3973 | -0.005097 |
| 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | 0.007420 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.011238 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.017846 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.010976 |
| 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | 0.010639 |
| 1 1 1 1 | 24 3 2 2 | 80 59 | (-) 3219 | 0.005049 |
| 1 1 1 1 | 26 3 2 2 | 82 59 | (-) 3380 | 0.006448 |
| 1 1 1 1 | 28 3 2 2 | 84 59 | (-) 3545 | -0.008654 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | -0.006296 |
| 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | -0.005494 |
| 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | 0.006882 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.005430 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.009230 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.011899 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.008000 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.009660 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | -0.013005 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | -0.016582 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.011620 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.014295 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.010372 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.013148 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.009345 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.011674 |
| 2 1 2 1 | 12 1 1 2 | 124 57 | (+) 7683 | -0.007553 |
| 2 1 2 1 | 12 1 1 2 | 124 57 | (-) 7683 | -0.009901 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.005381 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | -0.005914 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | -0.005126 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.007404 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.010318 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.006365 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.007959 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.010921 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.014671 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.009227 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.011706 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.009293 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.012011 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.007829 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.009979 |
| 2 1 2 1 | 12 3 1 2 | 124 59 | (+) 7685 | 0.006091 |
| 2 1 2 1 | 12 3 1 2 | 124 59 | (-) 7685 | 0.008233 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | 0.004751 |
| 2 1 2 1 | 17 3 1 2 | 129 59 | (-) 8315 | 0.004940 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.005127 |
| 2 1 2 1 | 4 7 1 2 | 116 63 | (-) 6733 | 0.006711 |
| 2 1 2 1 | 7 7 1 2 | 119 63 | (-) 7084 | 0.004852 |
| 2 1 2 1 | 8 7 1 2 | 120 63 | (-) 7203 | 0.005715 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.005430 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.009230 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.011899 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.008000 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.009660 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | -0.013005 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | -0.016582 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.011620 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.014295 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.010372 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.013148 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.009345 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.011674 |
| 3 1 3 1 | 12 1 1 2 | 155 57 | (+) 11992 | -0.007553 |
| 3 1 3 1 | 12 1 1 2 | 155 57 | (-) 11992 | -0.009901 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.005381 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | -0.005914 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | -0.005126 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.007404 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.010318 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.006365 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.007959 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.010921 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.014671 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.009227 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.011706 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.009293 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.012011 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.007829 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.009979 |
| 3 1 3 1 | 12 3 1 2 | 155 59 | (+) 11994 | 0.006091 |
| 3 1 3 1 | 12 3 1 2 | 155 59 | (-) 11994 | 0.008233 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | 0.004751 |
| 3 1 3 1 | 17 3 1 2 | 160 59 | (-) 12779 | 0.004940 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.005127 |
| 3 1 3 1 | 4 7 1 2 | 147 63 | (-) 10794 | 0.006711 |
| 3 1 3 1 | 7 7 1 2 | 150 63 | (-) 11238 | 0.004852 |
| 3 1 3 1 | 8 7 1 2 | 151 63 | (-) 11388 | 0.005715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.198605
Printed all double excitations greater than 0.004716
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5396 %
Double Excitation Contribution (+/-): 0.3962 % / 1.0642 %
||T1||/||T2|| : 8.2143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.790628 |
| 1 1 | 4 2 | 60 | | 0.460575 |
| 1 1 | 6 2 | 62 | | 0.240189 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | -0.026534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.198534
Printed all double excitations greater than 0.024169
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4766 %
Double Excitation Contribution (+/-): 0.4100 % / 1.1134 %
||T1||/||T2|| : 8.0400
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 | | 0.705176 |
| 1 1 | 3 2 | 59 | | 0.580854 |
| 1 1 | 6 2 | 62 | | -0.245099 |
| 1 1 | 7 2 | 63 | | 0.249551 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | -0.005905 |
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.006757 |
| 1 1 1 1 | 30 1 2 1 | 86 1 | (+) 3656 | -0.005202 |
| 1 1 1 1 | 14 3 2 1 | 70 3 | (+) 2418 | 0.005498 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.008209 |
| 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | -0.006415 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.009269 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | 0.007343 |
| 1 1 1 1 | 1 15 2 1 | 57 15 | (-) 1611 | 0.005215 |
| 1 1 1 1 | 1 23 2 1 | 57 23 | (-) 1619 | 0.005318 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.005376 |
| 1 1 1 1 | 1 25 2 1 | 57 25 | (-) 1621 | 0.005618 |
| 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | 0.005804 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | -0.006357 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | -0.022345 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | -0.006044 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.024205 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.024604 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.007346 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.014179 |
| 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | -0.013168 |
| 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | -0.007325 |
| 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | -0.006501 |
| 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | 0.010879 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.005022 |
| 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | -0.009501 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.011496 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.018642 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.005359 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.011105 |
| 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | -0.010521 |
| 1 1 1 1 | 24 3 2 2 | 80 59 | (-) 3219 | -0.005625 |
| 1 1 1 1 | 26 3 2 2 | 82 59 | (-) 3380 | -0.005679 |
| 1 1 1 1 | 28 3 2 2 | 84 59 | (-) 3545 | 0.008761 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | 0.008405 |
| 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | 0.007860 |
| 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | -0.007175 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.005608 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.010608 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.011850 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.009403 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.010614 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | -0.014101 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | -0.015884 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.013578 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.015848 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.009918 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.011843 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.010041 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.012022 |
| 2 1 2 1 | 12 1 1 2 | 124 57 | (+) 7683 | -0.008579 |
| 2 1 2 1 | 12 1 1 2 | 124 57 | (-) 7683 | -0.010669 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.005266 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | -0.005281 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | -0.006318 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | -0.005222 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.007941 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.009860 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.006873 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.008339 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.010443 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.013632 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.010088 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.012373 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | -0.008152 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | -0.010693 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.007866 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.009906 |
| 2 1 2 1 | 12 3 1 2 | 124 59 | (+) 7685 | -0.006497 |
| 2 1 2 1 | 12 3 1 2 | 124 59 | (-) 7685 | -0.008509 |
| 2 1 2 1 | 17 3 1 2 | 129 59 | (-) 8315 | -0.005101 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | 0.005981 |
| 2 1 2 1 | 8 6 1 2 | 120 62 | (-) 7202 | 0.004956 |
| 2 1 2 1 | 4 7 1 2 | 116 63 | (-) 6733 | -0.006150 |
| 2 1 2 1 | 8 7 1 2 | 120 63 | (-) 7203 | -0.005056 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.005608 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.010608 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.011850 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.009403 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.010614 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | -0.014101 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | -0.015884 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.013578 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.015848 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.009918 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.011843 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.010041 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.012022 |
| 3 1 3 1 | 12 1 1 2 | 155 57 | (+) 11992 | -0.008579 |
| 3 1 3 1 | 12 1 1 2 | 155 57 | (-) 11992 | -0.010669 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.005266 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | -0.005281 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | -0.006318 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | -0.005222 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.007941 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.009860 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.006873 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.008339 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.010443 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.013632 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.010088 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.012373 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | -0.008152 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | -0.010693 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.007866 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.009906 |
| 3 1 3 1 | 12 3 1 2 | 155 59 | (+) 11994 | -0.006497 |
| 3 1 3 1 | 12 3 1 2 | 155 59 | (-) 11994 | -0.008509 |
| 3 1 3 1 | 17 3 1 2 | 160 59 | (-) 12779 | -0.005101 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | 0.005981 |
| 3 1 3 1 | 8 6 1 2 | 151 62 | (-) 11387 | 0.004956 |
| 3 1 3 1 | 4 7 1 2 | 147 63 | (-) 10794 | -0.006150 |
| 3 1 3 1 | 8 7 1 2 | 151 63 | (-) 11388 | -0.005056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198471
Printed all double excitations greater than 0.004937
*******************************************************************************
--------------------------
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 0.3021878857 8.2229506618
2 0.3741601222 10.1814148411
3 0.3780013034 10.2859386991
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.438483272409599
@@ 2 2 -106.366511035930159
@@ 2 3 -106.362669854710518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6510 %
Double Excitation Contribution : 4.3490 %
||T1||/||T2|| : 4.6897
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 | | 0.778144 |
| 2 1 | 2 2 | 33 | | -0.522761 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.043906 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.052141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.195603
Printed all double excitations greater than 0.041709
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6914 %
Double Excitation Contribution : 4.3086 %
||T1||/||T2|| : 4.7127
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 | | -0.354993 |
| 1 2 | 3 1 | 65 | | 0.292712 |
| 2 1 | 1 2 | 32 | | 0.487720 |
| 2 1 | 2 2 | 33 | | 0.627672 |
| 2 1 | 4 2 | 35 | | -0.254744 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 41 2 1 | 42 41 | 5402 | 0.011252 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | 5408 | -0.012758 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | 5507 | -0.008843 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | 5508 | 0.015131 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.015169 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | 5510 | -0.021187 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.022447 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | 5514 | -0.015883 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | 5516 | -0.016768 |
| 2 1 1 1 | 24 42 1 1 | 24 42 | 5518 | -0.015024 |
| 2 1 1 1 | 29 42 1 1 | 29 42 | 5523 | -0.008964 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | 5539 | 0.016222 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.014937 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | 5541 | -0.021666 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.022397 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | 5545 | -0.016105 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | 5547 | -0.016831 |
| 2 1 1 1 | 24 42 2 1 | 55 42 | 5549 | -0.015013 |
| 2 1 1 1 | 29 42 2 1 | 60 42 | 5554 | -0.008960 |
| 2 1 1 1 | 2 43 1 1 | 2 43 | 5630 | -0.010165 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.034909 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | -0.041158 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | 5640 | 0.011443 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | 5642 | 0.023986 |
| 2 1 1 1 | 17 43 1 1 | 17 43 | 5645 | -0.023006 |
| 2 1 1 1 | 20 43 1 1 | 20 43 | 5648 | -0.011900 |
| 2 1 1 1 | 22 43 1 1 | 22 43 | 5650 | -0.011975 |
| 2 1 1 1 | 24 43 1 1 | 24 43 | 5652 | 0.018815 |
| 2 1 1 1 | 29 43 1 1 | 29 43 | 5657 | -0.008671 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | 5682 | 0.023798 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | 5683 | -0.017672 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | 5684 | -0.030219 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | 5687 | -0.026727 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | 5688 | -0.023144 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | 5690 | -0.021314 |
| 2 1 1 1 | 2 46 1 1 | 2 46 | 6032 | 0.013815 |
| 2 1 1 1 | 5 46 1 1 | 5 46 | 6035 | 0.009276 |
| 2 1 1 1 | 6 46 1 1 | 6 46 | 6036 | 0.011149 |
| 2 1 1 1 | 8 46 1 1 | 8 46 | 6038 | 0.008421 |
| 2 1 1 1 | 2 46 2 1 | 33 46 | 6063 | 0.011868 |
| 2 1 1 1 | 5 46 2 1 | 36 46 | 6066 | 0.008698 |
| 2 1 1 1 | 6 46 2 1 | 37 46 | 6067 | 0.010088 |
| 2 1 1 1 | 3 26 1 2 | 3 82 | 10857 | 0.018411 |
| 2 1 1 1 | 8 26 1 2 | 8 82 | 10862 | -0.010958 |
| 2 1 1 1 | 11 26 1 2 | 11 82 | 10865 | 0.009930 |
| 2 1 1 1 | 17 26 2 2 | 48 82 | 10902 | -0.014389 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.012364 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.021430 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.017824 |
| 2 1 1 1 | 23 26 2 2 | 54 82 | 10908 | 0.017488 |
| 2 1 1 1 | 25 26 2 2 | 56 82 | 10910 | 0.014915 |
| 2 1 1 1 | 27 26 2 2 | 58 82 | 10912 | 0.011096 |
| 2 1 1 1 | 2 29 1 2 | 2 85 | 11258 | -0.012338 |
| 2 1 1 1 | 4 29 1 2 | 4 85 | 11260 | -0.008941 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | 11281 | 0.009907 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | 11283 | -0.014282 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | 11286 | -0.010863 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | 11287 | -0.011862 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | 11289 | -0.009405 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | 0.015807 |
| 1 1 2 1 | 30 41 1 1 | 92 41 | 5452 | -0.009387 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | -0.017859 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | 5456 | -0.009900 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.027952 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.033785 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | 5466 | 0.010803 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | 5468 | 0.019578 |
| 1 1 2 1 | 49 41 1 1 | 111 41 | 5471 | -0.018044 |
| 1 1 2 1 | 52 41 1 1 | 114 41 | 5474 | -0.010529 |
| 1 1 2 1 | 54 41 1 1 | 116 41 | 5476 | -0.008777 |
| 1 1 2 1 | 56 41 1 1 | 118 41 | 5478 | 0.015180 |
| 1 1 2 1 | 20 42 1 1 | 82 42 | 5576 | 0.014028 |
| 1 1 2 1 | 26 42 1 1 | 88 42 | 5582 | -0.015930 |
| 1 1 2 1 | 27 42 1 1 | 89 42 | 5583 | -0.009364 |
| 1 1 2 1 | 35 42 1 1 | 97 42 | 5591 | -0.009175 |
| 1 1 2 1 | 36 42 1 1 | 98 42 | 5592 | -0.008963 |
| 1 1 2 1 | 37 42 1 1 | 99 42 | 5593 | -0.009935 |
| 1 1 2 1 | 43 42 1 1 | 105 42 | 5599 | -0.009821 |
| 1 1 2 1 | 2 43 1 1 | 64 43 | 5692 | -0.018241 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | 5695 | -0.009457 |
| 1 1 2 1 | 7 43 1 1 | 69 43 | 5697 | -0.010793 |
| 1 1 2 1 | 8 43 1 1 | 70 43 | 5698 | -0.009173 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | 5712 | -0.009697 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | 5713 | 0.020936 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | 5714 | -0.017757 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | 5715 | -0.028812 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | 5718 | -0.026337 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | 5719 | -0.022393 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | 5721 | -0.020883 |
| 1 1 2 1 | 33 43 1 1 | 95 43 | 5723 | -0.018027 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | 5726 | -0.009370 |
| 1 1 2 1 | 38 43 1 1 | 100 43 | 5728 | -0.010723 |
| 1 1 2 1 | 39 43 1 1 | 101 43 | 5729 | -0.009082 |
| 1 1 2 1 | 17 45 1 1 | 79 45 | 5975 | 0.008513 |
| 1 1 2 1 | 21 45 1 1 | 83 45 | 5979 | 0.013049 |
| 1 1 2 1 | 27 45 1 1 | 89 45 | 5985 | 0.014930 |
| 1 1 2 1 | 32 45 1 1 | 94 45 | 5990 | -0.008682 |
| 1 1 2 1 | 35 45 1 1 | 97 45 | 5993 | 0.009146 |
| 1 1 2 1 | 20 25 1 2 | 82 81 | 10802 | 0.008573 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | 10933 | -0.012022 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | 0.009663 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | 10935 | 0.016932 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.013947 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | 10939 | 0.013565 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | 10941 | 0.011500 |
| 1 1 2 1 | 27 26 1 2 | 89 82 | 10943 | 0.008749 |
| 1 1 2 1 | 9 28 1 2 | 71 84 | 11193 | 0.008708 |
| 1 1 2 1 | 11 28 1 2 | 73 84 | 11195 | -0.009318 |
| 1 1 2 1 | 15 28 1 2 | 77 84 | 11199 | -0.012978 |
| 1 1 2 1 | 21 28 1 2 | 83 84 | 11205 | -0.014788 |
| 1 1 2 1 | 26 28 1 2 | 88 84 | 11210 | 0.008987 |
| 4 1 3 1 | 8 2 1 1 | 126 2 | 260 | -0.008471 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | 0.018560 |
| 4 1 3 1 | 14 42 1 1 | 132 42 | 5626 | -0.010323 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.022911 |
| 4 1 3 1 | 16 45 1 1 | 134 45 | 6030 | -0.012537 |
| 4 1 3 1 | 7 25 1 2 | 125 81 | 10845 | -0.010418 |
| 4 1 3 1 | 9 25 1 2 | 127 81 | 10847 | 0.011535 |
| 4 1 3 1 | 13 25 1 2 | 131 81 | 10851 | 0.016290 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | 11250 | 0.011943 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | 11251 | -0.010078 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | 11252 | -0.018421 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | 11255 | -0.014244 |
| 4 1 3 1 | 16 28 1 2 | 134 84 | 11256 | -0.015344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.195644
Printed all double excitations greater than 0.008303
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5073 %
Double Excitation Contribution : 4.4927 %
||T1||/||T2|| : 4.6107
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 | | 0.603156 |
| 1 2 | 3 1 | 65 | | -0.488647 |
| 1 2 | 7 1 | 69 | | -0.197116 |
| 2 1 | 1 2 | 32 | | 0.269376 |
| 2 1 | 2 2 | 33 | | 0.396645 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 42 1 1 | 16 42 | 5510 | -0.011210 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.012438 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | 5514 | -0.008529 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | 5516 | -0.009289 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | 5539 | 0.008981 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | 5541 | -0.011968 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.012470 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | 5545 | -0.008845 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | 5547 | -0.009342 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.023418 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | -0.026333 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | 5642 | 0.015295 |
| 2 1 1 1 | 17 43 1 1 | 17 43 | 5645 | -0.014611 |
| 2 1 1 1 | 24 43 1 1 | 24 43 | 5652 | 0.011766 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | 5682 | 0.016210 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | 5683 | -0.011068 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | 5684 | -0.020074 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | 5687 | -0.016647 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | 5688 | -0.014980 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | 5690 | -0.013287 |
| 2 1 1 1 | 2 46 1 1 | 2 46 | 6032 | 0.009215 |
| 2 1 1 1 | 3 26 1 2 | 3 82 | 10857 | -0.030810 |
| 2 1 1 1 | 8 26 1 2 | 8 82 | 10862 | 0.018355 |
| 2 1 1 1 | 11 26 1 2 | 11 82 | 10865 | -0.016671 |
| 2 1 1 1 | 16 26 1 2 | 16 82 | 10870 | -0.009992 |
| 2 1 1 1 | 18 26 1 2 | 18 82 | 10872 | 0.013025 |
| 2 1 1 1 | 23 26 1 2 | 23 82 | 10877 | -0.008499 |
| 2 1 1 1 | 16 26 2 2 | 47 82 | 10901 | -0.011540 |
| 2 1 1 1 | 17 26 2 2 | 48 82 | 10902 | 0.027084 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.020725 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | -0.037298 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.030385 |
| 2 1 1 1 | 23 26 2 2 | 54 82 | 10908 | -0.029860 |
| 2 1 1 1 | 25 26 2 2 | 56 82 | 10910 | -0.025392 |
| 2 1 1 1 | 27 26 2 2 | 58 82 | 10912 | -0.018864 |
| 2 1 1 1 | 30 26 2 2 | 61 82 | 10915 | -0.012354 |
| 2 1 1 1 | 22 28 1 2 | 22 84 | 11144 | -0.010322 |
| 2 1 1 1 | 28 28 1 2 | 28 84 | 11150 | 0.011726 |
| 2 1 1 1 | 2 29 1 2 | 2 85 | 11258 | 0.020663 |
| 2 1 1 1 | 4 29 1 2 | 4 85 | 11260 | 0.014933 |
| 2 1 1 1 | 7 29 1 2 | 7 85 | 11263 | 0.010202 |
| 2 1 1 1 | 9 29 1 2 | 9 85 | 11265 | 0.010782 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | 11281 | -0.016462 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | 11282 | 0.012621 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | 11283 | 0.023738 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | 11286 | 0.018085 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | 11287 | 0.019717 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | 11289 | 0.015631 |
| 2 1 1 1 | 4 29 2 2 | 35 85 | 11291 | 0.011482 |
| 2 1 1 1 | 20 34 1 2 | 20 90 | 11946 | -0.011282 |
| 2 1 1 1 | 22 34 1 2 | 22 90 | 11948 | 0.014270 |
| 2 1 1 1 | 25 34 1 2 | 25 90 | 11951 | 0.009261 |
| 2 1 1 1 | 26 34 1 2 | 26 90 | 11952 | 0.011356 |
| 2 1 1 1 | 22 34 2 2 | 53 90 | 11979 | 0.009248 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.014840 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.018564 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | 5468 | 0.010780 |
| 1 1 2 1 | 49 41 1 1 | 111 41 | 5471 | -0.009937 |
| 1 1 2 1 | 20 42 1 1 | 82 42 | 5576 | 0.008956 |
| 1 1 2 1 | 26 42 1 1 | 88 42 | 5582 | -0.010136 |
| 1 1 2 1 | 2 43 1 1 | 64 43 | 5692 | -0.011482 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | 5713 | 0.013170 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | 5714 | -0.011180 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | 5715 | -0.018131 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | 5718 | -0.016565 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | 5719 | -0.014131 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | 5721 | -0.013132 |
| 1 1 2 1 | 33 43 1 1 | 95 43 | 5723 | -0.011319 |
| 1 1 2 1 | 15 45 1 1 | 77 45 | 5973 | -0.009161 |
| 1 1 2 1 | 17 45 1 1 | 79 45 | 5975 | 0.009410 |
| 1 1 2 1 | 21 45 1 1 | 83 45 | 5979 | 0.009148 |
| 1 1 2 1 | 27 45 1 1 | 89 45 | 5985 | 0.008653 |
| 1 1 2 1 | 14 25 1 2 | 76 81 | 10796 | 0.012881 |
| 1 1 2 1 | 20 25 1 2 | 82 81 | 10802 | -0.014589 |
| 1 1 2 1 | 30 25 1 2 | 92 81 | 10812 | -0.008529 |
| 1 1 2 1 | 1 26 1 2 | 63 82 | 10917 | -0.013688 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | 10932 | -0.009301 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | 10933 | 0.020356 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.016389 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | 10935 | -0.028658 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.023668 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | 10939 | -0.022937 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | 10941 | -0.019481 |
| 1 1 2 1 | 27 26 1 2 | 89 82 | 10943 | -0.014840 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | 10946 | -0.009435 |
| 1 1 2 1 | 32 26 1 2 | 94 82 | 10948 | -0.010419 |
| 1 1 2 1 | 9 28 1 2 | 71 84 | 11193 | -0.016292 |
| 1 1 2 1 | 11 28 1 2 | 73 84 | 11195 | 0.019413 |
| 1 1 2 1 | 15 28 1 2 | 77 84 | 11199 | 0.023617 |
| 1 1 2 1 | 21 28 1 2 | 83 84 | 11205 | 0.024067 |
| 1 1 2 1 | 26 28 1 2 | 88 84 | 11210 | -0.014625 |
| 1 1 2 1 | 29 28 1 2 | 91 84 | 11213 | 0.013469 |
| 1 1 2 1 | 34 28 1 2 | 96 84 | 11218 | 0.008927 |
| 1 1 2 1 | 36 28 1 2 | 98 84 | 11220 | -0.010242 |
| 1 1 2 1 | 54 32 1 2 | 116 88 | 11774 | -0.011468 |
| 1 1 2 1 | 35 33 1 2 | 97 89 | 11889 | -0.009309 |
| 1 1 2 1 | 37 33 1 2 | 99 89 | 11891 | 0.010524 |
| 1 1 2 1 | 41 33 1 2 | 103 89 | 11895 | 0.010288 |
| 1 1 2 1 | 47 33 1 2 | 109 89 | 11901 | 0.008883 |
| 1 1 2 1 | 40 36 1 2 | 102 92 | 12296 | -0.008934 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | 0.015807 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.017713 |
| 4 1 3 1 | 16 45 1 1 | 134 45 | 6030 | -0.008655 |
| 4 1 3 1 | 7 25 1 2 | 125 81 | 10845 | 0.018901 |
| 4 1 3 1 | 9 25 1 2 | 127 81 | 10847 | -0.022322 |
| 4 1 3 1 | 13 25 1 2 | 131 81 | 10851 | -0.029019 |
| 4 1 3 1 | 9 28 1 2 | 127 84 | 11249 | 0.009429 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | 11250 | -0.023216 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | 11251 | 0.016460 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | 11252 | 0.031836 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | 11255 | 0.023907 |
| 4 1 3 1 | 16 28 1 2 | 134 84 | 11256 | 0.025810 |
| 4 1 3 1 | 2 32 1 2 | 120 88 | 11778 | -0.009997 |
| 1 2 2 2 | 55 5 1 1 | 117 117 | 15661 | -0.010791 |
| 4 2 3 2 | 1 5 1 1 | 119 117 | 15663 | 0.008759 |
| 1 3 2 3 | 21 21 1 1 | 83 164 | 21925 | 0.010791 |
| 1 3 2 3 | 23 21 1 1 | 85 164 | 21927 | -0.008759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.195456
Printed all double excitations greater than 0.008478
*******************************************************************************
--------------------------
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 0.3000461200 8.1646702522
2 0.3708518465 10.0913920795
3 0.3740733086 10.1790525236
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.440625038116252
@@ 2 2 -106.369819311646395
@@ 2 3 -106.366597849501304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5465 %
Double Excitation Contribution (+/-): 0.3721 % / 1.0814 %
||T1||/||T2|| : 8.2340
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 | | 0.774435 |
| 2 1 | 2 2 | 33 | | -0.542314 |
| 2 1 | 4 2 | 35 | | 0.209769 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.025971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.198541
Printed all double excitations greater than 0.024112
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6019 %
Double Excitation Contribution (+/-): 0.3448 % / 1.0533 %
||T1||/||T2|| : 8.3980
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 | | 0.640850 |
| 1 2 | 3 1 | 65 | | -0.538736 |
| 1 2 | 7 1 | 69 | | -0.238974 |
| 2 1 | 1 2 | 32 | | -0.217098 |
| 2 1 | 2 2 | 33 | | -0.264061 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | -0.004895 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.004733 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.004949 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.004844 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.004986 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.007995 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.008768 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.005118 |
| 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.004834 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.006498 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.005109 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.005544 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.004925 |
| 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.016346 |
| 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | -0.009748 |
| 2 1 1 1 | 11 26 1 2 | 11 82 | (-) 10865 | 0.008886 |
| 2 1 1 1 | 16 26 1 2 | 16 82 | (-) 10870 | 0.005304 |
| 2 1 1 1 | 18 26 1 2 | 18 82 | (-) 10872 | -0.006950 |
| 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.005470 |
| 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.012792 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.010536 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | 0.018319 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.015702 |
| 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | 0.015179 |
| 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | 0.013188 |
| 2 1 1 1 | 27 26 2 2 | 58 82 | (-) 10912 | 0.009779 |
| 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | 0.006577 |
| 2 1 1 1 | 22 28 1 2 | 22 84 | (-) 11144 | 0.005755 |
| 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | -0.006503 |
| 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | -0.010918 |
| 2 1 1 1 | 4 29 1 2 | 4 85 | (-) 11260 | -0.007869 |
| 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | -0.005634 |
| 2 1 1 1 | 9 29 1 2 | 9 85 | (-) 11265 | -0.005834 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.006824 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.009303 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | 0.005625 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.007068 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | 0.010199 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | -0.013346 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | 0.008066 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | -0.010107 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | 0.008773 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | -0.011035 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | 0.006971 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | -0.008730 |
| 2 1 1 1 | 4 29 2 2 | 35 85 | (+) 11291 | 0.005161 |
| 2 1 1 1 | 4 29 2 2 | 35 85 | (-) 11291 | -0.006418 |
| 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | 0.004837 |
| 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | 0.004795 |
| 2 1 1 1 | 22 34 1 2 | 22 90 | (-) 11948 | -0.006144 |
| 2 1 1 1 | 25 34 1 2 | 25 90 | (-) 11951 | -0.004879 |
| 2 1 1 1 | 26 34 1 2 | 26 90 | (-) 11952 | -0.005570 |
| 2 1 1 1 | 22 34 2 2 | 53 90 | (-) 11979 | -0.005798 |
| 2 1 1 1 | 26 34 2 2 | 57 90 | (-) 11983 | -0.004993 |
| 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | 0.005565 |
| 2 1 1 1 | 1 48 1 2 | 1 104 | (+) 13803 | -0.008225 |
| 2 1 1 1 | 3 48 1 2 | 3 104 | (+) 13805 | 0.006750 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.005910 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.007453 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.004993 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.006026 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.005520 |
| 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | -0.006879 |
| 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | 0.007773 |
| 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.007188 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.005021 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.008715 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.010982 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.007294 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.008778 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | -0.012417 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | 0.015428 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.010466 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.012653 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | -0.010017 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | 0.012332 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | -0.008514 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | 0.010429 |
| 1 1 2 1 | 27 26 1 2 | 89 82 | (+) 10943 | -0.006581 |
| 1 1 2 1 | 27 26 1 2 | 89 82 | (-) 10943 | 0.007935 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | 0.005046 |
| 1 1 2 1 | 32 26 1 2 | 94 82 | (-) 10948 | 0.005563 |
| 1 1 2 1 | 9 28 1 2 | 71 84 | (-) 11193 | 0.006685 |
| 1 1 2 1 | 11 28 1 2 | 73 84 | (-) 11195 | -0.008749 |
| 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.012232 |
| 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | -0.013280 |
| 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | 0.008070 |
| 1 1 2 1 | 29 28 1 2 | 91 84 | (-) 11213 | -0.007467 |
| 1 1 2 1 | 34 28 1 2 | 96 84 | (-) 11218 | -0.004891 |
| 1 1 2 1 | 36 28 1 2 | 98 84 | (-) 11220 | 0.005702 |
| 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.010213 |
| 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | -0.007406 |
| 1 1 2 1 | 41 33 1 2 | 103 89 | (-) 11895 | -0.004795 |
| 1 1 2 1 | 47 33 1 2 | 109 89 | (-) 11901 | -0.005427 |
| 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | -0.004953 |
| 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.013713 |
| 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | -0.010912 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.005815 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.006269 |
| 4 1 3 1 | 7 25 1 2 | 125 81 | (-) 10845 | -0.008209 |
| 4 1 3 1 | 9 25 1 2 | 127 81 | (-) 10847 | 0.010297 |
| 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.014756 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.010438 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.008414 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | -0.015245 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | -0.012559 |
| 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | -0.013099 |
| 4 1 3 1 | 3 51 1 2 | 121 107 | (+) 14325 | 0.007592 |
| 4 1 3 1 | 5 51 1 2 | 123 107 | (+) 14327 | -0.006295 |
| 2 2 1 2 | 22 2 2 1 | 53 114 | (+) 15195 | 0.004771 |
| 2 2 1 2 | 1 5 1 1 | 1 117 | (+) 15545 | 0.004772 |
| 1 2 2 2 | 55 5 1 1 | 117 117 | (-) 15661 | -0.005726 |
| 4 2 3 2 | 15 4 1 1 | 133 116 | (+) 15543 | -0.005947 |
| 4 2 3 2 | 1 5 1 1 | 119 117 | (-) 15663 | 0.004825 |
| 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | 0.005726 |
| 1 3 2 3 | 23 21 1 1 | 85 164 | (-) 21927 | -0.004825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.198597
Printed all double excitations greater than 0.004730
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5312 %
Double Excitation Contribution (+/-): 0.3890 % / 1.0798 %
||T1||/||T2|| : 8.1903
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 | | 0.253471 |
| 1 2 | 3 1 | 65 | | -0.209946 |
| 2 1 | 1 2 | 32 | | 0.544206 |
| 2 1 | 2 2 | 33 | | 0.685118 |
| 2 1 | 4 2 | 35 | | -0.281412 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.006262 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.005248 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.007108 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.012429 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.009821 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.006959 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.008340 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | -0.011801 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.012407 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.010818 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.012575 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | -0.007271 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.009045 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.007675 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.009411 |
| 2 1 1 1 | 24 42 1 1 | 24 42 | (+) 5518 | -0.006679 |
| 2 1 1 1 | 24 42 1 1 | 24 42 | (-) 5518 | 0.008419 |
| 2 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.005052 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.007801 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.009029 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.007248 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.008320 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.010112 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.012058 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.010626 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.012484 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.007109 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.008954 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.007706 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.009381 |
| 2 1 1 1 | 24 42 2 1 | 55 42 | (+) 5549 | -0.006670 |
| 2 1 1 1 | 24 42 2 1 | 55 42 | (-) 5549 | 0.008380 |
| 2 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.005024 |
| 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.005994 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.018745 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.022564 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.006174 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.013236 |
| 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | 0.012509 |
| 2 1 1 1 | 20 43 1 1 | 20 43 | (-) 5648 | 0.006566 |
| 2 1 1 1 | 22 43 1 1 | 22 43 | (-) 5650 | 0.006679 |
| 2 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | -0.010230 |
| 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.006564 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.009856 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.009086 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.009905 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | -0.009498 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.015225 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | -0.011884 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.014426 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | -0.009626 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.012256 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.009519 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.011507 |
| 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | -0.005784 |
| 2 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.004849 |
| 2 1 1 1 | 6 46 1 1 | 6 46 | (-) 6036 | -0.005649 |
| 2 1 1 1 | 2 46 2 1 | 33 46 | (+) 6063 | 0.005382 |
| 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | -0.006656 |
| 2 1 1 1 | 6 46 2 1 | 37 46 | (-) 6067 | -0.005663 |
| 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.006596 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | 0.006928 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.006184 |
| 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | 0.005900 |
| 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | 0.005188 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | -0.005246 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | -0.008811 |
| 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | 0.005109 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.010237 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.005293 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.015705 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.018763 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.006039 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.010862 |
| 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | 0.010059 |
| 1 1 2 1 | 52 41 1 1 | 114 41 | (-) 5474 | 0.005829 |
| 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | -0.008479 |
| 1 1 2 1 | 20 42 1 1 | 82 42 | (+) 5576 | 0.005555 |
| 1 1 2 1 | 20 42 1 1 | 82 42 | (-) 5576 | -0.007680 |
| 1 1 2 1 | 26 42 1 1 | 88 42 | (+) 5582 | -0.006413 |
| 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | 0.008705 |
| 1 1 2 1 | 27 42 1 1 | 89 42 | (-) 5583 | 0.005135 |
| 1 1 2 1 | 35 42 1 1 | 97 42 | (-) 5591 | 0.005006 |
| 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | 0.004920 |
| 1 1 2 1 | 37 42 1 1 | 99 42 | (-) 5593 | 0.005439 |
| 1 1 2 1 | 42 42 1 1 | 104 42 | (+) 5598 | 0.005086 |
| 1 1 2 1 | 43 42 1 1 | 105 42 | (-) 5599 | 0.005379 |
| 1 1 2 1 | 2 43 1 1 | 64 43 | (+) 5692 | -0.007821 |
| 1 1 2 1 | 2 43 1 1 | 64 43 | (-) 5692 | 0.009862 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.005091 |
| 1 1 2 1 | 7 43 1 1 | 69 43 | (-) 5697 | 0.005785 |
| 1 1 2 1 | 8 43 1 1 | 70 43 | (-) 5698 | 0.004999 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.005310 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | 0.009723 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | -0.011480 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.008289 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.009710 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.013176 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.015801 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | -0.011953 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | 0.014381 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | -0.010021 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | 0.012300 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.009319 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.011412 |
| 1 1 2 1 | 33 43 1 1 | 95 43 | (+) 5723 | -0.007690 |
| 1 1 2 1 | 33 43 1 1 | 95 43 | (-) 5723 | 0.009824 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.005145 |
| 1 1 2 1 | 38 43 1 1 | 100 43 | (-) 5728 | 0.005799 |
| 1 1 2 1 | 39 43 1 1 | 101 43 | (-) 5729 | 0.004994 |
| 1 1 2 1 | 21 45 1 1 | 83 45 | (-) 5979 | -0.006788 |
| 1 1 2 1 | 27 45 1 1 | 89 45 | (-) 5985 | -0.008292 |
| 1 1 2 1 | 32 45 1 1 | 94 45 | (-) 5990 | 0.005028 |
| 1 1 2 1 | 35 45 1 1 | 97 45 | (-) 5993 | -0.004881 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | -0.004947 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | 0.006125 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.005017 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | 0.004893 |
| 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | -0.005367 |
| 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.005303 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | -0.010043 |
| 4 1 3 1 | 14 42 1 1 | 132 42 | (-) 5626 | 0.005770 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.011925 |
| 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.005369 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | -0.005551 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | -0.004856 |
| 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | -0.004991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198526
Printed all double excitations greater than 0.004848
*******************************************************************************
--------------------------
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 0.3021878857 8.2229506618
2 0.3741601222 10.1814148411
3 0.3780013034 10.2859386991
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.438483272409599
@@ 3 2 -106.366511035930174
@@ 3 3 -106.362669854710532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6510 %
Double Excitation Contribution : 4.3490 %
||T1||/||T2|| : 4.6897
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 | | 0.778144 |
| 3 1 | 2 2 | 33 | | -0.522761 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.043906 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.052141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.195603
Printed all double excitations greater than 0.041709
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6914 %
Double Excitation Contribution : 4.3086 %
||T1||/||T2|| : 4.7127
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 | | -0.354993 |
| 1 3 | 3 1 | 81 | | 0.292712 |
| 3 1 | 1 2 | 32 | | 0.487720 |
| 3 1 | 2 2 | 33 | | 0.627672 |
| 3 1 | 4 2 | 35 | | -0.254744 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 41 2 1 | 42 41 | 5402 | 0.011252 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | 5408 | -0.012758 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | 5508 | 0.016222 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.014937 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | 5510 | -0.021666 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.022397 |
| 3 1 1 1 | 20 42 1 1 | 20 42 | 5514 | -0.016105 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | 5516 | -0.016831 |
| 3 1 1 1 | 24 42 1 1 | 24 42 | 5518 | -0.015013 |
| 3 1 1 1 | 29 42 1 1 | 29 42 | 5523 | -0.008960 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | 5538 | -0.008843 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | 5539 | 0.015131 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.015169 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | 5541 | -0.021187 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.022447 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | 5545 | -0.015883 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | 5547 | -0.016768 |
| 3 1 1 1 | 24 42 2 1 | 55 42 | 5549 | -0.015024 |
| 3 1 1 1 | 29 42 2 1 | 60 42 | 5554 | -0.008964 |
| 3 1 1 1 | 2 43 1 1 | 2 43 | 5630 | -0.010165 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.034909 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | -0.041158 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | 5640 | 0.011443 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | 5642 | 0.023986 |
| 3 1 1 1 | 17 43 1 1 | 17 43 | 5645 | -0.023006 |
| 3 1 1 1 | 20 43 1 1 | 20 43 | 5648 | -0.011900 |
| 3 1 1 1 | 22 43 1 1 | 22 43 | 5650 | -0.011975 |
| 3 1 1 1 | 24 43 1 1 | 24 43 | 5652 | 0.018815 |
| 3 1 1 1 | 29 43 1 1 | 29 43 | 5657 | -0.008671 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | 5681 | -0.009697 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | 5682 | 0.020936 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | 5683 | -0.017757 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | 5684 | -0.028812 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | 5687 | -0.026337 |
| 3 1 1 1 | 29 43 2 1 | 60 43 | 5688 | -0.022393 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | 5690 | -0.020883 |
| 3 1 1 1 | 2 46 1 1 | 2 46 | 6032 | 0.011868 |
| 3 1 1 1 | 5 46 1 1 | 5 46 | 6035 | 0.008698 |
| 3 1 1 1 | 6 46 1 1 | 6 46 | 6036 | 0.010088 |
| 3 1 1 1 | 31 46 1 1 | 31 46 | 6061 | -0.012537 |
| 3 1 1 1 | 2 46 2 1 | 33 46 | 6063 | 0.013815 |
| 3 1 1 1 | 5 46 2 1 | 36 46 | 6066 | 0.009276 |
| 3 1 1 1 | 6 46 2 1 | 37 46 | 6067 | 0.011149 |
| 3 1 1 1 | 8 46 2 1 | 39 46 | 6069 | 0.008421 |
| 3 1 1 1 | 21 46 2 2 | 52 102 | 13586 | 0.008573 |
| 3 1 1 1 | 18 47 1 2 | 18 103 | 13686 | -0.012022 |
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | 0.009663 |
| 3 1 1 1 | 20 47 1 2 | 20 103 | 13688 | 0.016932 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.013947 |
| 3 1 1 1 | 24 47 1 2 | 24 103 | 13692 | 0.013565 |
| 3 1 1 1 | 26 47 1 2 | 26 103 | 13694 | 0.011500 |
| 3 1 1 1 | 28 47 1 2 | 28 103 | 13696 | 0.008749 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | 13717 | -0.014389 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.012364 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.021430 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.017824 |
| 3 1 1 1 | 24 47 2 2 | 55 103 | 13723 | 0.017488 |
| 3 1 1 1 | 26 47 2 2 | 57 103 | 13725 | 0.014915 |
| 3 1 1 1 | 28 47 2 2 | 59 103 | 13727 | 0.011096 |
| 3 1 1 1 | 10 49 2 2 | 41 105 | 13977 | 0.008708 |
| 3 1 1 1 | 12 49 2 2 | 43 105 | 13979 | -0.009318 |
| 3 1 1 1 | 16 49 2 2 | 47 105 | 13983 | -0.012978 |
| 3 1 1 1 | 22 49 2 2 | 53 105 | 13989 | -0.014788 |
| 3 1 1 1 | 27 49 2 2 | 58 105 | 13994 | 0.008987 |
| 3 1 1 1 | 1 50 1 2 | 1 106 | 14071 | -0.015344 |
| 3 1 1 1 | 3 50 1 2 | 3 106 | 14073 | -0.012338 |
| 3 1 1 1 | 5 50 1 2 | 5 106 | 14075 | -0.008941 |
| 4 1 2 1 | 2 43 1 1 | 64 43 | 5692 | -0.018027 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | 5695 | -0.009370 |
| 4 1 2 1 | 7 43 1 1 | 69 43 | 5697 | -0.010723 |
| 4 1 2 1 | 8 43 1 1 | 70 43 | 5698 | -0.009082 |
| 1 1 3 1 | 48 2 1 1 | 126 2 | 260 | -0.008471 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | 0.015807 |
| 1 1 3 1 | 14 41 1 1 | 92 41 | 5452 | -0.009387 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | -0.017859 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | 5456 | -0.009900 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.027952 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.033785 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | 5466 | 0.010803 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | 5468 | 0.019578 |
| 1 1 3 1 | 33 41 1 1 | 111 41 | 5471 | -0.018044 |
| 1 1 3 1 | 36 41 1 1 | 114 41 | 5474 | -0.010529 |
| 1 1 3 1 | 38 41 1 1 | 116 41 | 5476 | -0.008777 |
| 1 1 3 1 | 40 41 1 1 | 118 41 | 5478 | 0.015180 |
| 1 1 3 1 | 4 42 1 1 | 82 42 | 5576 | 0.014028 |
| 1 1 3 1 | 10 42 1 1 | 88 42 | 5582 | -0.015930 |
| 1 1 3 1 | 11 42 1 1 | 89 42 | 5583 | -0.009364 |
| 1 1 3 1 | 19 42 1 1 | 97 42 | 5591 | -0.009175 |
| 1 1 3 1 | 20 42 1 1 | 98 42 | 5592 | -0.008963 |
| 1 1 3 1 | 21 42 1 1 | 99 42 | 5593 | -0.009935 |
| 1 1 3 1 | 27 42 1 1 | 105 42 | 5599 | -0.009821 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | 0.018560 |
| 1 1 3 1 | 54 42 1 1 | 132 42 | 5626 | -0.010323 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.022911 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | 5713 | 0.023798 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | 5714 | -0.017672 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | 5715 | -0.030219 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | 5718 | -0.026727 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | 5719 | -0.023144 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | 5721 | -0.021314 |
| 1 1 3 1 | 17 43 1 1 | 95 43 | 5723 | -0.018241 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | 5726 | -0.009457 |
| 1 1 3 1 | 22 43 1 1 | 100 43 | 5728 | -0.010793 |
| 1 1 3 1 | 23 43 1 1 | 101 43 | 5729 | -0.009173 |
| 1 1 3 1 | 1 45 1 1 | 79 45 | 5975 | 0.008513 |
| 1 1 3 1 | 5 45 1 1 | 83 45 | 5979 | 0.013049 |
| 1 1 3 1 | 11 45 1 1 | 89 45 | 5985 | 0.014930 |
| 1 1 3 1 | 16 45 1 1 | 94 45 | 5990 | -0.008682 |
| 1 1 3 1 | 19 45 1 1 | 97 45 | 5993 | 0.009146 |
| 1 1 3 1 | 17 46 1 2 | 95 102 | 13629 | -0.010418 |
| 1 1 3 1 | 19 46 1 2 | 97 102 | 13631 | 0.011535 |
| 1 1 3 1 | 23 46 1 2 | 101 102 | 13635 | 0.016290 |
| 1 1 3 1 | 29 46 1 2 | 107 102 | 13641 | 0.018411 |
| 1 1 3 1 | 34 46 1 2 | 112 102 | 13646 | -0.010958 |
| 1 1 3 1 | 37 46 1 2 | 115 102 | 13649 | 0.009930 |
| 1 1 3 1 | 20 49 1 2 | 98 105 | 14034 | 0.009907 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | 14036 | -0.014282 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | 14039 | -0.010863 |
| 1 1 3 1 | 26 49 1 2 | 104 105 | 14040 | -0.011862 |
| 1 1 3 1 | 28 49 1 2 | 106 105 | 14042 | -0.009405 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | 14065 | 0.011943 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | 14066 | -0.010078 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | 14067 | -0.018421 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | 14070 | -0.014244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.195644
Printed all double excitations greater than 0.008303
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5073 %
Double Excitation Contribution : 4.4927 %
||T1||/||T2|| : 4.6107
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 | | 0.603156 |
| 1 3 | 3 1 | 81 | | -0.488647 |
| 1 3 | 7 1 | 85 | | -0.197116 |
| 3 1 | 1 2 | 32 | | 0.269376 |
| 3 1 | 2 2 | 33 | | 0.396645 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 42 1 1 | 14 42 | 5508 | 0.008981 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | 5510 | -0.011968 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.012470 |
| 3 1 1 1 | 20 42 1 1 | 20 42 | 5514 | -0.008845 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | 5516 | -0.009342 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | 5541 | -0.011210 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.012438 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | 5545 | -0.008529 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | 5547 | -0.009289 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.023418 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | -0.026333 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | 5642 | 0.015295 |
| 3 1 1 1 | 17 43 1 1 | 17 43 | 5645 | -0.014611 |
| 3 1 1 1 | 24 43 1 1 | 24 43 | 5652 | 0.011766 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | 5682 | 0.013170 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | 5683 | -0.011180 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | 5684 | -0.018131 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | 5687 | -0.016565 |
| 3 1 1 1 | 29 43 2 1 | 60 43 | 5688 | -0.014131 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | 5690 | -0.013132 |
| 3 1 1 1 | 31 46 1 1 | 31 46 | 6061 | -0.008655 |
| 3 1 1 1 | 2 46 2 1 | 33 46 | 6063 | 0.009215 |
| 3 1 1 1 | 15 46 2 2 | 46 102 | 13580 | 0.012881 |
| 3 1 1 1 | 21 46 2 2 | 52 102 | 13586 | -0.014589 |
| 3 1 1 1 | 31 46 2 2 | 62 102 | 13596 | -0.008529 |
| 3 1 1 1 | 17 47 1 2 | 17 103 | 13685 | -0.009301 |
| 3 1 1 1 | 18 47 1 2 | 18 103 | 13686 | 0.020356 |
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.016389 |
| 3 1 1 1 | 20 47 1 2 | 20 103 | 13688 | -0.028658 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.023668 |
| 3 1 1 1 | 24 47 1 2 | 24 103 | 13692 | -0.022937 |
| 3 1 1 1 | 26 47 1 2 | 26 103 | 13694 | -0.019481 |
| 3 1 1 1 | 28 47 1 2 | 28 103 | 13696 | -0.014840 |
| 3 1 1 1 | 31 47 1 2 | 31 103 | 13699 | -0.009435 |
| 3 1 1 1 | 2 47 2 2 | 33 103 | 13701 | -0.010419 |
| 3 1 1 1 | 17 47 2 2 | 48 103 | 13716 | -0.011540 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | 13717 | 0.027084 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.020725 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | -0.037298 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.030385 |
| 3 1 1 1 | 24 47 2 2 | 55 103 | 13723 | -0.029860 |
| 3 1 1 1 | 26 47 2 2 | 57 103 | 13725 | -0.025392 |
| 3 1 1 1 | 28 47 2 2 | 59 103 | 13727 | -0.018864 |
| 3 1 1 1 | 31 47 2 2 | 62 103 | 13730 | -0.012354 |
| 3 1 1 1 | 10 49 2 2 | 41 105 | 13977 | -0.016292 |
| 3 1 1 1 | 12 49 2 2 | 43 105 | 13979 | 0.019413 |
| 3 1 1 1 | 16 49 2 2 | 47 105 | 13983 | 0.023617 |
| 3 1 1 1 | 22 49 2 2 | 53 105 | 13989 | 0.024067 |
| 3 1 1 1 | 27 49 2 2 | 58 105 | 13994 | -0.014625 |
| 3 1 1 1 | 30 49 2 2 | 61 105 | 13997 | 0.013469 |
| 3 1 1 1 | 1 50 1 2 | 1 106 | 14071 | 0.025810 |
| 3 1 1 1 | 3 50 1 2 | 3 106 | 14073 | 0.020663 |
| 3 1 1 1 | 5 50 1 2 | 5 106 | 14075 | 0.014933 |
| 3 1 1 1 | 8 50 1 2 | 8 106 | 14078 | 0.010202 |
| 3 1 1 1 | 10 50 1 2 | 10 106 | 14080 | 0.010782 |
| 3 1 1 1 | 21 55 1 2 | 21 111 | 14761 | -0.011282 |
| 3 1 1 1 | 23 55 1 2 | 23 111 | 14763 | 0.014270 |
| 3 1 1 1 | 26 55 1 2 | 26 111 | 14766 | 0.009261 |
| 3 1 1 1 | 27 55 1 2 | 27 111 | 14767 | 0.011356 |
| 4 1 2 1 | 2 43 1 1 | 64 43 | 5692 | -0.011319 |
| 4 1 2 1 | 15 45 1 1 | 77 45 | 5973 | -0.009161 |
| 4 1 2 1 | 2 47 1 2 | 64 103 | 13732 | -0.013688 |
| 4 1 2 1 | 4 49 1 2 | 66 105 | 14002 | 0.008927 |
| 4 1 2 1 | 6 49 1 2 | 68 105 | 14004 | -0.010242 |
| 4 1 2 1 | 5 54 1 2 | 67 110 | 14673 | -0.009309 |
| 4 1 2 1 | 7 54 1 2 | 69 110 | 14675 | 0.010524 |
| 4 1 2 1 | 11 54 1 2 | 73 110 | 14679 | 0.010288 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.014840 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.018564 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | 5468 | 0.010780 |
| 1 1 3 1 | 33 41 1 1 | 111 41 | 5471 | -0.009937 |
| 1 1 3 1 | 4 42 1 1 | 82 42 | 5576 | 0.008956 |
| 1 1 3 1 | 10 42 1 1 | 88 42 | 5582 | -0.010136 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | 0.015807 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.017713 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | 5713 | 0.016210 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | 5714 | -0.011068 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | 5715 | -0.020074 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | 5718 | -0.016647 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | 5719 | -0.014980 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | 5721 | -0.013287 |
| 1 1 3 1 | 17 43 1 1 | 95 43 | 5723 | -0.011482 |
| 1 1 3 1 | 1 45 1 1 | 79 45 | 5975 | 0.009410 |
| 1 1 3 1 | 5 45 1 1 | 83 45 | 5979 | 0.009148 |
| 1 1 3 1 | 11 45 1 1 | 89 45 | 5985 | 0.008653 |
| 1 1 3 1 | 43 35 1 2 | 121 91 | 12181 | 0.010791 |
| 1 1 3 1 | 45 35 1 2 | 123 91 | 12183 | -0.008759 |
| 1 1 3 1 | 17 46 1 2 | 95 102 | 13629 | 0.018901 |
| 1 1 3 1 | 19 46 1 2 | 97 102 | 13631 | -0.022322 |
| 1 1 3 1 | 23 46 1 2 | 101 102 | 13635 | -0.029019 |
| 1 1 3 1 | 29 46 1 2 | 107 102 | 13641 | -0.030810 |
| 1 1 3 1 | 34 46 1 2 | 112 102 | 13646 | 0.018355 |
| 1 1 3 1 | 37 46 1 2 | 115 102 | 13649 | -0.016671 |
| 1 1 3 1 | 42 46 1 2 | 120 102 | 13654 | -0.009992 |
| 1 1 3 1 | 44 46 1 2 | 122 102 | 13656 | 0.013025 |
| 1 1 3 1 | 49 46 1 2 | 127 102 | 13661 | -0.008499 |
| 1 1 3 1 | 48 48 1 2 | 126 104 | 13928 | -0.010322 |
| 1 1 3 1 | 54 48 1 2 | 132 104 | 13934 | 0.011726 |
| 1 1 3 1 | 20 49 1 2 | 98 105 | 14034 | -0.016462 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | 14035 | 0.012621 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | 14036 | 0.023738 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | 14039 | 0.018085 |
| 1 1 3 1 | 26 49 1 2 | 104 105 | 14040 | 0.019717 |
| 1 1 3 1 | 28 49 1 2 | 106 105 | 14042 | 0.015631 |
| 1 1 3 1 | 30 49 1 2 | 108 105 | 14044 | 0.011482 |
| 1 1 3 1 | 50 49 1 2 | 128 105 | 14064 | 0.009429 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | 14065 | -0.023216 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | 14066 | 0.016460 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | 14067 | 0.031836 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | 14070 | 0.023907 |
| 1 1 3 1 | 39 53 1 2 | 117 109 | 14589 | -0.011468 |
| 1 1 3 1 | 43 53 1 2 | 121 109 | 14593 | -0.009997 |
| 1 1 3 1 | 1 54 1 2 | 79 110 | 14685 | 0.008883 |
| 1 1 3 1 | 48 54 1 2 | 126 110 | 14732 | 0.009248 |
| 1 2 3 2 | 25 1 1 1 | 103 113 | 15111 | -0.008934 |
| 1 2 3 2 | 9 26 1 1 | 87 138 | 18445 | 0.010791 |
| 1 2 3 2 | 11 26 1 1 | 89 138 | 18447 | -0.008759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.195456
Printed all double excitations greater than 0.008478
*******************************************************************************
--------------------------
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 0.3000461200 8.1646702522
2 0.3708518465 10.0913920795
3 0.3740733086 10.1790525236
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.440625038116252
@@ 3 2 -106.369819311646424
@@ 3 3 -106.366597849501318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5465 %
Double Excitation Contribution (+/-): 0.3721 % / 1.0814 %
||T1||/||T2|| : 8.2340
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 | | 0.774435 |
| 3 1 | 2 2 | 33 | | -0.542314 |
| 3 1 | 4 2 | 35 | | 0.209769 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.025971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.198541
Printed all double excitations greater than 0.024112
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6019 %
Double Excitation Contribution (+/-): 0.3448 % / 1.0533 %
||T1||/||T2|| : 8.3980
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 | | 0.640850 |
| 1 3 | 3 1 | 81 | | -0.538736 |
| 1 3 | 7 1 | 85 | | -0.238974 |
| 3 1 | 1 2 | 32 | | -0.217098 |
| 3 1 | 2 2 | 33 | | -0.264061 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.004844 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.004986 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.004895 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.004733 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.004949 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.007995 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.008768 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.005118 |
| 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.004834 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.006026 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.005520 |
| 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | -0.006879 |
| 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | 0.007773 |
| 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.005021 |
| 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.010982 |
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.008778 |
| 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | 0.015428 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.012653 |
| 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | 0.012332 |
| 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | 0.010429 |
| 3 1 1 1 | 28 47 1 2 | 28 103 | (-) 13696 | 0.007935 |
| 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | 0.005046 |
| 3 1 1 1 | 2 47 2 2 | 33 103 | (-) 13701 | 0.005563 |
| 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.005470 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.012792 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.010536 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | 0.018319 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.015702 |
| 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | 0.015179 |
| 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | 0.013188 |
| 3 1 1 1 | 28 47 2 2 | 59 103 | (-) 13727 | 0.009779 |
| 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | 0.006577 |
| 3 1 1 1 | 10 49 2 2 | 41 105 | (-) 13977 | 0.006685 |
| 3 1 1 1 | 12 49 2 2 | 43 105 | (-) 13979 | -0.008749 |
| 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.012232 |
| 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | -0.013280 |
| 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | 0.008070 |
| 3 1 1 1 | 30 49 2 2 | 61 105 | (-) 13997 | -0.007467 |
| 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | -0.013099 |
| 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | -0.010918 |
| 3 1 1 1 | 5 50 1 2 | 5 106 | (-) 14075 | -0.007869 |
| 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | -0.005634 |
| 3 1 1 1 | 10 50 1 2 | 10 106 | (-) 14080 | -0.005834 |
| 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.004837 |
| 3 1 1 1 | 23 55 1 2 | 23 111 | (-) 14763 | -0.006144 |
| 3 1 1 1 | 26 55 1 2 | 26 111 | (-) 14766 | -0.004879 |
| 3 1 1 1 | 27 55 1 2 | 27 111 | (-) 14767 | -0.005570 |
| 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | -0.004953 |
| 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.007188 |
| 4 1 2 1 | 4 49 1 2 | 66 105 | (-) 14002 | -0.004891 |
| 4 1 2 1 | 6 49 1 2 | 68 105 | (-) 14004 | 0.005702 |
| 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.010213 |
| 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | -0.007406 |
| 4 1 2 1 | 11 54 1 2 | 73 110 | (-) 14679 | -0.004795 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.005910 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.007453 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.005815 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.006269 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.006498 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.005109 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.005544 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | -0.004925 |
| 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | 0.005726 |
| 1 1 3 1 | 45 35 1 2 | 123 91 | (-) 12183 | -0.004825 |
| 1 1 3 1 | 17 46 1 2 | 95 102 | (-) 13629 | -0.008209 |
| 1 1 3 1 | 19 46 1 2 | 97 102 | (-) 13631 | 0.010297 |
| 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.014756 |
| 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.016346 |
| 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | -0.009748 |
| 1 1 3 1 | 37 46 1 2 | 115 102 | (-) 13649 | 0.008886 |
| 1 1 3 1 | 42 46 1 2 | 120 102 | (-) 13654 | 0.005304 |
| 1 1 3 1 | 44 46 1 2 | 122 102 | (-) 13656 | -0.006950 |
| 1 1 3 1 | 48 48 1 2 | 126 104 | (-) 13928 | 0.005755 |
| 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | -0.006503 |
| 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.009303 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.007068 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | -0.013346 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | -0.010107 |
| 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | -0.011035 |
| 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | -0.008730 |
| 1 1 3 1 | 30 49 1 2 | 108 105 | (-) 14044 | -0.006418 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.010438 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.008414 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | -0.015245 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | -0.012559 |
| 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | 0.004795 |
| 1 1 3 1 | 1 54 1 2 | 79 110 | (-) 14685 | -0.005427 |
| 1 1 3 1 | 48 54 1 2 | 126 110 | (-) 14732 | -0.005798 |
| 1 1 3 1 | 52 54 1 2 | 130 110 | (-) 14736 | -0.004993 |
| 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.013713 |
| 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | -0.010912 |
| 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | 0.005565 |
| 3 2 1 2 | 23 23 1 1 | 23 135 | (+) 17979 | 0.004771 |
| 1 2 3 2 | 27 12 1 1 | 105 124 | (+) 16587 | -0.008225 |
| 1 2 3 2 | 29 12 1 1 | 107 124 | (+) 16589 | 0.006750 |
| 1 2 3 2 | 13 16 1 1 | 91 128 | (+) 17109 | 0.007592 |
| 1 2 3 2 | 15 16 1 1 | 93 128 | (+) 17111 | -0.006295 |
| 1 2 3 2 | 25 25 1 1 | 103 137 | (+) 18327 | -0.005947 |
| 1 2 3 2 | 27 25 1 1 | 105 137 | (+) 18329 | 0.004772 |
| 1 2 3 2 | 9 26 1 1 | 87 138 | (-) 18445 | 0.005726 |
| 1 2 3 2 | 11 26 1 1 | 89 138 | (-) 18447 | -0.004825 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.004993 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.007294 |
| 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.010466 |
| 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | -0.008066 |
| 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | 0.008514 |
| 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | -0.006971 |
| 4 1 1 2 | 15 45 1 1 | 15 107 | (+) 33295 | 0.006581 |
| 4 1 1 2 | 1 45 2 1 | 17 107 | (+) 33297 | -0.005161 |
| 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | -0.005625 |
| 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | 0.010017 |
| 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | -0.008773 |
| 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.008715 |
| 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.006824 |
| 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | 0.012417 |
| 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | -0.010199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.198597
Printed all double excitations greater than 0.004730
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5312 %
Double Excitation Contribution (+/-): 0.3890 % / 1.0798 %
||T1||/||T2|| : 8.1903
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 | | 0.253471 |
| 1 3 | 3 1 | 81 | | -0.209946 |
| 3 1 | 1 2 | 32 | | 0.544206 |
| 3 1 | 2 2 | 33 | | 0.685118 |
| 3 1 | 4 2 | 35 | | -0.281412 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.006262 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.005248 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.007108 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.009029 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.008320 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.012058 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.012484 |
| 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.008954 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.009381 |
| 3 1 1 1 | 24 42 1 1 | 24 42 | (-) 5518 | 0.008380 |
| 3 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.005024 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.012429 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.009821 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.006959 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.008340 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.011801 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.012407 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.010818 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.012575 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.007271 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.009045 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.007675 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.009411 |
| 3 1 1 1 | 24 42 2 1 | 55 42 | (+) 5549 | -0.006679 |
| 3 1 1 1 | 24 42 2 1 | 55 42 | (-) 5549 | 0.008419 |
| 3 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.005052 |
| 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.005994 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.018745 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.022564 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.006174 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.013236 |
| 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | 0.012509 |
| 3 1 1 1 | 20 43 1 1 | 20 43 | (-) 5648 | 0.006566 |
| 3 1 1 1 | 22 43 1 1 | 22 43 | (-) 5650 | 0.006679 |
| 3 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | -0.010230 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.005310 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.011480 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.009710 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.015801 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.014381 |
| 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.012300 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.011412 |
| 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | -0.006656 |
| 3 1 1 1 | 6 46 1 1 | 6 46 | (-) 6036 | -0.005663 |
| 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | -0.005784 |
| 3 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.004849 |
| 3 1 1 1 | 6 46 2 1 | 37 46 | (-) 6067 | -0.005649 |
| 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | 0.006125 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.005017 |
| 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | 0.004893 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | 0.006928 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.006184 |
| 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | 0.005900 |
| 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | 0.005188 |
| 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | -0.005367 |
| 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | -0.004991 |
| 4 1 2 1 | 2 43 1 1 | 64 43 | (-) 5692 | 0.009824 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.005145 |
| 4 1 2 1 | 7 43 1 1 | 69 43 | (-) 5697 | 0.005799 |
| 4 1 2 1 | 8 43 1 1 | 70 43 | (-) 5698 | 0.004994 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | -0.008811 |
| 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | 0.005109 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.010237 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.005293 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.015705 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.018763 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.006039 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.010862 |
| 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | 0.010059 |
| 1 1 3 1 | 36 41 1 1 | 114 41 | (-) 5474 | 0.005829 |
| 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | -0.008479 |
| 1 1 3 1 | 4 42 1 1 | 82 42 | (+) 5576 | 0.005555 |
| 1 1 3 1 | 4 42 1 1 | 82 42 | (-) 5576 | -0.007680 |
| 1 1 3 1 | 10 42 1 1 | 88 42 | (+) 5582 | -0.006413 |
| 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | 0.008705 |
| 1 1 3 1 | 11 42 1 1 | 89 42 | (-) 5583 | 0.005135 |
| 1 1 3 1 | 19 42 1 1 | 97 42 | (-) 5591 | 0.005006 |
| 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | 0.004920 |
| 1 1 3 1 | 21 42 1 1 | 99 42 | (-) 5593 | 0.005439 |
| 1 1 3 1 | 26 42 1 1 | 104 42 | (+) 5598 | 0.005086 |
| 1 1 3 1 | 27 42 1 1 | 105 42 | (-) 5599 | 0.005379 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | -0.010043 |
| 1 1 3 1 | 54 42 1 1 | 132 42 | (-) 5626 | 0.005770 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.011925 |
| 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.006564 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | -0.009856 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.009086 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.009905 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | -0.009498 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.015225 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | -0.011884 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | 0.014426 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | -0.009626 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | 0.012256 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.009519 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.011507 |
| 1 1 3 1 | 17 43 1 1 | 95 43 | (+) 5723 | -0.007821 |
| 1 1 3 1 | 17 43 1 1 | 95 43 | (-) 5723 | 0.009862 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.005091 |
| 1 1 3 1 | 22 43 1 1 | 100 43 | (-) 5728 | 0.005785 |
| 1 1 3 1 | 23 43 1 1 | 101 43 | (-) 5729 | 0.004999 |
| 1 1 3 1 | 5 45 1 1 | 83 45 | (-) 5979 | -0.006788 |
| 1 1 3 1 | 11 45 1 1 | 89 45 | (-) 5985 | -0.008292 |
| 1 1 3 1 | 16 45 1 1 | 94 45 | (-) 5990 | 0.005028 |
| 1 1 3 1 | 19 45 1 1 | 97 45 | (-) 5993 | -0.004881 |
| 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.005369 |
| 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.006596 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | -0.005246 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | -0.005551 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | -0.004856 |
| 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.005303 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.010626 |
| 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | 0.007109 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.007706 |
| 4 2 1 1 | 7 16 1 2 | 7 47 | (+) 27647 | 0.006670 |
| 4 2 1 1 | 9 20 2 2 | 25 51 | (+) 28041 | -0.005382 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | -0.009723 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.008289 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.013176 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | 0.011953 |
| 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | 0.010021 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.009319 |
| 3 2 2 1 | 15 17 1 2 | 47 48 | (+) 27781 | 0.007690 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.007801 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.007248 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | 0.010112 |
| 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | 0.004947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198526
Printed all double excitations greater than 0.004848
*******************************************************************************
--------------------------
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 0.4063433759 11.0571657218
2 0.4509780571 12.2717371831
3 0.4525458851 12.3143999528
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.334327782260601
@@ 4 2 -106.289693100983939
@@ 4 3 -106.288125273000134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6266 %
Double Excitation Contribution : 4.3734 %
||T1||/||T2|| : 4.6761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.961791 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.053483 |
| 4 1 1 1 | 1 32 2 1 | 17 32 | 20887 | -0.043962 |
| 4 1 1 1 | 4 32 2 1 | 20 32 | 20890 | -0.042462 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | -0.063957 |
| 2 1 3 1 | 17 31 1 1 | 80 31 | 20856 | -0.043962 |
| 2 1 3 1 | 20 31 1 1 | 83 31 | 20859 | -0.042462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.195578
Printed all double excitations greater than 0.041825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7243 %
Double Excitation Contribution : 4.2757 %
||T1||/||T2|| : 4.7316
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 | | 0.551045 |
| 2 3 | 2 1 | 65 | | -0.367714 |
| 3 2 | 1 1 | 33 | | 0.551045 |
| 3 2 | 2 1 | 34 | | -0.367714 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.009866 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.009796 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.009796 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.009866 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.011803 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.016800 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.015118 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.012172 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | 0.008703 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.008807 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.016449 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.012806 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.021979 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.008493 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.013319 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.011260 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.023043 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.019445 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.031640 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.028525 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.024935 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.022872 |
| 3 1 2 1 | 20 5 1 2 | 52 61 | 23648 | -0.017504 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.010923 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012736 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.018095 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.017540 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.014941 |
| 3 1 2 1 | 6 7 1 2 | 38 63 | 23822 | 0.011046 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.014413 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.010758 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.018486 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | 0.014807 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.017383 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.025578 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.028950 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.009273 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.009764 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.019334 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.016237 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.025679 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.023262 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.019475 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.017999 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | 23679 | -0.014275 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.008305 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.009866 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.009990 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | 0.011983 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.016631 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.018242 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.010701 |
| 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | 0.009924 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.014661 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.014271 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.011862 |
| 2 1 3 1 | 6 7 1 2 | 69 63 | 23853 | 0.009011 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | 0.014807 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | -0.017383 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.025578 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.011260 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.023043 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.019445 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.031640 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.028525 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.024935 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.022872 |
| 4 2 1 2 | 9 7 2 1 | 25 119 | 29073 | -0.017504 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.010923 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012736 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | -0.009990 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | 0.011983 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.016631 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.018242 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.010701 |
| 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | 0.009924 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.016449 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.012806 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.021979 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.018095 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.017540 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.014941 |
| 4 2 1 2 | 11 9 1 1 | 11 121 | 29247 | 0.011046 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.028950 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.009273 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.016800 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.015118 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | 0.012172 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | 0.008703 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.011803 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.013319 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.009764 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.019334 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.016237 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.025679 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.023262 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.019475 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.017999 |
| 2 2 3 2 | 25 6 1 1 | 88 118 | 29042 | -0.014275 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.008305 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.009866 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.014413 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.010758 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.018486 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.014661 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.014271 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.011862 |
| 2 2 3 2 | 11 8 1 1 | 74 120 | 29216 | 0.009011 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.008807 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.008493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.195678
Printed all double excitations greater than 0.008271
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8798 %
Double Excitation Contribution : 4.1202 %
||T1||/||T2|| : 4.8240
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 | | -0.554661 |
| 2 3 | 2 1 | 65 | | 0.364612 |
| 3 2 | 1 1 | 33 | | 0.554661 |
| 3 2 | 2 1 | 34 | | -0.364612 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.009950 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.009950 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.009950 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | -0.009950 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.011852 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.016911 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.015213 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.012248 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | 0.008598 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.013860 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.011683 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.020852 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.013391 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.009696 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.022079 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.019124 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.031395 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.028542 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.024922 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.022929 |
| 3 1 2 1 | 20 5 1 2 | 52 61 | 23648 | -0.017554 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.010955 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012785 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.017561 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.017055 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.014628 |
| 3 1 2 1 | 6 7 1 2 | 38 63 | 23822 | 0.010816 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.013860 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.010465 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.018032 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | 0.014924 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.017523 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.025766 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.029143 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.009342 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.009696 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.019270 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.016228 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.025729 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.023372 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.019591 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.018125 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | 23679 | -0.014383 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.008383 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.009949 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.009967 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | 0.011960 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.016549 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.018098 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.010614 |
| 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | 0.009838 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.014469 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.014130 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.011784 |
| 2 1 3 1 | 6 7 1 2 | 69 63 | 23853 | 0.008984 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.014924 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.017523 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.025766 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.009696 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.022079 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.019124 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.031395 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.028542 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.024922 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.022929 |
| 4 2 1 2 | 9 7 2 1 | 25 119 | 29073 | 0.017554 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.010955 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012785 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | 0.009967 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | -0.011960 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.016549 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.018098 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.010614 |
| 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.009838 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.013860 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.011683 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.020852 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.017561 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.017055 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.014628 |
| 4 2 1 2 | 11 9 1 1 | 11 121 | 29247 | -0.010816 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.029143 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.009342 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.016911 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.015213 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | -0.012248 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | -0.008598 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.011852 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.013391 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.009696 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.019270 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.016228 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.025729 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.023372 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.019591 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.018125 |
| 2 2 3 2 | 25 6 1 1 | 88 118 | 29042 | 0.014383 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.008383 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | 0.009949 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.013860 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.010465 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.018032 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.014469 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.014130 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.011784 |
| 2 2 3 2 | 11 8 1 1 | 74 120 | 29216 | -0.008984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.195836
Printed all double excitations greater than 0.008119
*******************************************************************************
--------------------------
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 0.4064942549 11.0612713500
2 0.4474655881 12.1761580389
3 0.4521099414 12.3025373212
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.334176903195313
@@ 4 2 -106.293205570010471
@@ 4 3 -106.288561216703172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4684 %
Double Excitation Contribution (+/-): 0.4123 % / 1.1192 %
||T1||/||T2|| : 8.0183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.976126 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.027103 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | 0.032419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198463
Printed all double excitations greater than 0.024751
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6119 %
Double Excitation Contribution (+/-): 0.3673 % / 1.0208 %
||T1||/||T2|| : 8.4286
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 | | 0.541090 |
| 2 3 | 2 1 | 65 | | -0.385605 |
| 3 2 | 1 1 | 33 | | 0.541090 |
| 3 2 | 2 1 | 34 | | -0.385605 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | (-) 91 | 0.004786 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | -0.004847 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | 0.004847 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | (-) 14205 | 0.004786 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | -0.005785 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.007054 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.008252 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.006404 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.007431 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (+) 23608 | 0.005204 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | -0.005976 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.007153 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.006122 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.010900 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (+) 23538 | -0.004721 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.006535 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.010683 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.009275 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.015280 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.013914 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.012187 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.011212 |
| 3 1 2 1 | 20 5 1 2 | 52 61 | (-) 23648 | 0.008587 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.005371 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006257 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.009314 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.009040 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007800 |
| 3 1 2 1 | 6 7 1 2 | 38 63 | (-) 23822 | -0.005798 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.005771 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.004901 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.005827 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.008942 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.006316 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.007335 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | -0.007414 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.008601 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.010941 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.012603 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.012317 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.014231 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.005305 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.008731 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.005837 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.007646 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.009739 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.012299 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.009519 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.011305 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.007757 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.009484 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007352 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.008804 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | (+) 23679 | -0.005984 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | (-) 23679 | 0.006991 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | 0.004838 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.005371 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | (+) 23757 | 0.005317 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | (-) 23757 | -0.006420 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.007545 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.008829 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.008264 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.009626 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.004821 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.005633 |
| 2 1 3 1 | 22 6 1 2 | 85 62 | (-) 23775 | -0.005227 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.005981 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.007446 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.005779 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.007273 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.005109 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006146 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | 0.006316 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | -0.007335 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | -0.007414 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | 0.008601 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.010941 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.012603 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.010683 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.009275 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.015280 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.013914 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.012187 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.011212 |
| 4 2 1 2 | 9 7 2 1 | 25 119 | (-) 29073 | 0.008587 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.005371 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006257 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | 0.005371 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | (+) 29151 | 0.005317 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | (-) 29151 | -0.006420 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.007545 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.008829 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.008264 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.009626 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.004821 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.005633 |
| 4 2 1 2 | 11 8 2 1 | 27 120 | (-) 29169 | -0.005227 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.007153 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.006122 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.010900 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.009314 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.009040 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.007800 |
| 4 2 1 2 | 11 9 1 1 | 11 121 | (-) 29247 | -0.005798 |
| 4 2 1 2 | 1 27 2 1 | 17 139 | (+) 30945 | 0.005984 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.012317 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.014231 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.007054 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.008252 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.006404 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.007431 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (+) 29002 | 0.005204 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | -0.005976 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.005305 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.005837 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.009739 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.005827 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007352 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.005109 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.005785 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (+) 28932 | -0.004721 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.006535 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.008731 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.007646 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.012299 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.011305 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.009484 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.008804 |
| 2 2 3 2 | 25 6 1 1 | 88 118 | (-) 29042 | 0.006991 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | 0.004838 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.005771 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.004901 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.008942 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.007446 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.007273 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.006146 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.009519 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.005981 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.007757 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | -0.005779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.198607
Printed all double excitations greater than 0.004713
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5526 %
Double Excitation Contribution (+/-): 0.3799 % / 1.0676 %
||T1||/||T2|| : 8.2516
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 | | -0.560381 |
| 2 3 | 2 1 | 65 | | 0.371318 |
| 3 2 | 1 1 | 33 | | 0.560381 |
| 3 2 | 2 1 | 34 | | -0.371318 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | (-) 91 | 0.004979 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | -0.004979 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | -0.004979 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | (-) 14205 | -0.004979 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | -0.006001 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.007299 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.008541 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.006623 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.007687 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (+) 23608 | 0.005387 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | -0.006188 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.008123 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.006392 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.010976 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (+) 23538 | -0.004893 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.006769 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.005671 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.011638 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.009845 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.016049 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.014495 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.012684 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.011646 |
| 3 1 2 1 | 20 5 1 2 | 52 61 | (-) 23648 | 0.008915 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.005572 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006492 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.009130 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.008861 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007576 |
| 3 1 2 1 | 6 7 1 2 | 38 63 | (-) 23822 | -0.005617 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.005761 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.005950 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.008762 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.006535 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.007572 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | -0.007672 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.008874 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.011320 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.013023 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.012741 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.014723 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.005737 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.009144 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.006233 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.007982 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.010348 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.012778 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.010076 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.011723 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.008185 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.009791 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007741 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009092 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | (+) 23679 | -0.006319 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | (-) 23679 | 0.007218 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | 0.004993 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.005131 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | (+) 23757 | 0.005099 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | (-) 23757 | -0.006136 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.007221 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.008441 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.007900 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.009221 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.005404 |
| 2 1 3 1 | 22 6 1 2 | 85 62 | (-) 23775 | -0.005016 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.006012 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.007167 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.005876 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.006996 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.005127 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.005873 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.006535 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.007572 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.007672 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.008874 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.011320 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.013023 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.005671 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.011638 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.009845 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.016049 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.014495 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.012684 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.011646 |
| 4 2 1 2 | 9 7 2 1 | 25 119 | (-) 29073 | -0.008915 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.005572 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006492 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | -0.005131 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | (+) 29151 | -0.005099 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | (-) 29151 | 0.006136 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.007221 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.008441 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.007900 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.009221 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.005404 |
| 4 2 1 2 | 11 8 2 1 | 27 120 | (-) 29169 | 0.005016 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.008123 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.006392 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.010976 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.009130 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.008861 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007576 |
| 4 2 1 2 | 11 9 1 1 | 11 121 | (-) 29247 | 0.005617 |
| 4 2 1 2 | 1 27 2 1 | 17 139 | (+) 30945 | -0.006319 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.012741 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.014723 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.007299 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.008541 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.006623 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.007687 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (+) 29002 | -0.005387 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | 0.006188 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.005737 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.006233 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.010348 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.005950 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007741 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.005127 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.006001 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (+) 28932 | 0.004893 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.006769 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.009144 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.007982 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.012778 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.011723 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.009791 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.009092 |
| 2 2 3 2 | 25 6 1 1 | 88 118 | (-) 29042 | -0.007218 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | -0.004993 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.005761 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.008762 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.007167 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.006996 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.005873 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.010076 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.006012 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.008185 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.005876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.198547
Printed all double excitations greater than 0.004812
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 : -106.7406711581242860
Iter. 1: Coupled cluster CC3 energy : -106.7499163834708042
Iter. 2: Coupled cluster CC3 energy : -106.7494531320316611
Iter. 3: Coupled cluster CC3 energy : -106.7495473211298105
Iter. 4: Coupled cluster CC3 energy : -106.7496007857766358
Iter. 5: Coupled cluster CC3 energy : -106.7496107486607144
Iter. 6: Coupled cluster CC3 energy : -106.7496044535359090
Iter. 7: Coupled cluster CC3 energy : -106.7496070012935405
Iter. 8: Coupled cluster CC3 energy : -106.7496078004588895
Iter. 9: Coupled cluster CC3 energy : -106.7496074038114244
Iter. 10: Coupled cluster CC3 energy : -106.7496074825410091
Iter. 11: Coupled cluster CC3 energy : -106.7496074870570908
CC3 energy converged to within 0.10D-07 is -106.749607487057
Final 2-norm of the CC vector function: 9.42351768D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.4544367606
Total RSTAR energy: -106.7406711581
Total CC3 energy: -106.7496074871
+--------------------------------------------+
! 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= 0.344883
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2263873135 6.1603121669
2 0.3080568014 8.3826519826
3 0.3435814644 9.3493272357
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.523220173594169
@@ 1 2 -106.441550685613237
@@ 1 3 -106.406026022637704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7712 %
Double Excitation Contribution : 8.2288 %
||T1||/||T2|| : 3.3395
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 | | 0.685652 |
| 1 1 | 3 2 | 59 | | -0.564844 |
| 1 1 | 6 2 | 62 | | 0.197478 |
| 1 1 | 7 2 | 63 | | -0.218189 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | -0.083472 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.076252 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.062625 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.065418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.191595
Printed all double excitations greater than 0.057372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1646 %
Double Excitation Contribution : 7.8354 %
||T1||/||T2|| : 3.4297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.797898 |
| 1 1 | 4 2 | 60 | | 0.438240 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.077742 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.076023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9168
Printed all single excitations greater than 0.192005
Printed all double excitations greater than 0.055984
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4595 %
Double Excitation Contribution : 7.5405 %
||T1||/||T2|| : 3.5017
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 | | 0.664500 |
| 1 1 | 3 2 | 59 | | 0.584944 |
| 1 1 | 6 2 | 62 | | -0.245403 |
| 1 1 | 7 2 | 63 | | 0.232054 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.063245 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.068306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.192312
Printed all double excitations greater than 0.054920
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= 0.343581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226387 6.160301
2 0.308055 8.382605
3 0.343579 9.349247
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.406028961849685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7712 %
Double Excitation Contribution : 8.2288 %
||T1||/||T2|| : 3.3395
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 | | 0.685653 |
| 1 1 | 3 2 | 59 | | -0.564844 |
| 1 1 | 6 2 | 62 | | 0.197478 |
| 1 1 | 7 2 | 63 | | -0.218189 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | -0.083472 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.076252 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.062625 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.065418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.191595
Printed all double excitations greater than 0.057372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1646 %
Double Excitation Contribution : 7.8354 %
||T1||/||T2|| : 3.4297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.797899 |
| 1 1 | 4 2 | 60 | | 0.438240 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.077742 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.076023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9168
Printed all single excitations greater than 0.192005
Printed all double excitations greater than 0.055984
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4595 %
Double Excitation Contribution : 7.5405 %
||T1||/||T2|| : 3.5017
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 | | 0.664498 |
| 1 1 | 3 2 | 59 | | 0.584945 |
| 1 1 | 6 2 | 62 | | -0.245404 |
| 1 1 | 7 2 | 63 | | 0.232055 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.063245 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.068306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.192312
Printed all double excitations greater than 0.054920
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= 0.308055
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226427 6.161399
2 0.308076 8.383165
Converged root to diff. -0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.441531839048011
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8755 %
Double Excitation Contribution : 8.1245 %
||T1||/||T2|| : 3.3628
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 | | 0.686074 |
| 1 1 | 3 2 | 59 | | -0.565113 |
| 1 1 | 6 2 | 62 | | 0.197527 |
| 1 1 | 7 2 | 63 | | -0.218285 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | -0.082338 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.075461 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.062313 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.064787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.191703
Printed all double excitations greater than 0.057007
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2531 %
Double Excitation Contribution : 7.7469 %
||T1||/||T2|| : 3.4508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.798322 |
| 1 1 | 4 2 | 60 | | 0.438361 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.077009 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.075654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9171
Printed all single excitations greater than 0.192097
Printed all double excitations greater than 0.055667
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226512 6.163713
Converged root to diff. -0.000085 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.523095189201996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0872 %
Double Excitation Contribution : 7.9128 %
||T1||/||T2|| : 3.4114
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 | | 0.686800 |
| 1 1 | 3 2 | 59 | | -0.565701 |
| 1 1 | 6 2 | 62 | | 0.197826 |
| 1 1 | 7 2 | 63 | | -0.218547 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | -0.080034 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.073833 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.061646 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.063488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.191924
Printed all double excitations greater than 0.056259
--------------------------
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= 0.343313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2193292430 5.9682523001
2 0.3039669411 8.2713612203
3 0.3422164858 9.3121842788
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.530278244044581
@@ 1 2 -106.445640545996028
@@ 1 3 -106.407391001230906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5986 %
Double Excitation Contribution (+/-): 0.7120 % / 1.6894 %
||T1||/||T2|| : 6.3751
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 | | 0.686890 |
| 1 1 | 3 2 | 59 | | -0.587176 |
| 1 1 | 7 2 | 63 | | -0.265208 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | -0.007410 |
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.007944 |
| 1 1 1 1 | 14 3 2 1 | 70 3 | (+) 2418 | -0.006662 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.009277 |
| 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | 0.007663 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.009977 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | -0.008327 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | -0.007171 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | -0.006695 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.012930 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.024731 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.029981 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.006582 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.015756 |
| 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | -0.014646 |
| 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | -0.006897 |
| 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | -0.007702 |
| 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | 0.010461 |
| 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | 0.012017 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.018044 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.024300 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.013087 |
| 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | 0.012347 |
| 1 1 1 1 | 26 3 2 2 | 82 59 | (-) 3380 | 0.007074 |
| 1 1 1 1 | 28 3 2 2 | 84 59 | (-) 3545 | -0.008798 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | -0.010074 |
| 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | -0.007549 |
| 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | 0.008977 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.007953 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.009456 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.016281 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.019616 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.013373 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.015149 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | -0.020411 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | -0.024685 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.016311 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.019165 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.014092 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.017299 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.011039 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.013526 |
| 2 1 2 1 | 12 1 1 2 | 124 57 | (+) 7683 | -0.008566 |
| 2 1 2 1 | 12 1 1 2 | 124 57 | (-) 7683 | -0.011072 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.007819 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.012700 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.016498 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.010388 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.012149 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.016670 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.021236 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.012664 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.015322 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.012392 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.015521 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.009135 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.011417 |
| 2 1 2 1 | 12 3 1 2 | 124 59 | (+) 7685 | 0.006807 |
| 2 1 2 1 | 12 3 1 2 | 124 59 | (-) 7685 | 0.009074 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.007460 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | -0.006705 |
| 2 1 2 1 | 4 7 1 2 | 116 63 | (-) 6733 | 0.008916 |
| 2 1 2 1 | 8 7 1 2 | 120 63 | (-) 7203 | 0.006947 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.007953 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.009456 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.016281 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.019616 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.013373 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.015149 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | -0.020411 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | -0.024685 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.016311 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.019165 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.014092 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.017299 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.011039 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.013526 |
| 3 1 3 1 | 12 1 1 2 | 155 57 | (+) 11992 | -0.008566 |
| 3 1 3 1 | 12 1 1 2 | 155 57 | (-) 11992 | -0.011072 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.007819 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.012700 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.016498 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.010388 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.012149 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.016670 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.021236 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.012664 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.015322 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.012392 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.015521 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.009135 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.011417 |
| 3 1 3 1 | 12 3 1 2 | 155 59 | (+) 11994 | 0.006807 |
| 3 1 3 1 | 12 3 1 2 | 155 59 | (-) 11994 | 0.009074 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.007460 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | -0.006705 |
| 3 1 3 1 | 4 7 1 2 | 147 63 | (-) 10794 | 0.008916 |
| 3 1 3 1 | 8 7 1 2 | 151 63 | (-) 11388 | 0.006947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.197584
Printed all double excitations greater than 0.006199
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3431 %
Double Excitation Contribution (+/-): 0.7604 % / 1.8966 %
||T1||/||T2|| : 6.0529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.789231 |
| 1 1 | 4 2 | 60 | | 0.459564 |
| 1 1 | 6 2 | 62 | | 0.231536 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.034340 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | -0.036337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.197325
Printed all double excitations greater than 0.032600
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1296 %
Double Excitation Contribution (+/-): 0.8163 % / 2.0541 %
||T1||/||T2|| : 5.8171
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 | | 0.695701 |
| 1 1 | 3 2 | 59 | | 0.580867 |
| 1 1 | 6 2 | 62 | | -0.245367 |
| 1 1 | 7 2 | 63 | | 0.249291 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | -0.042115 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.040846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.197109
Printed all double excitations greater than 0.033885
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= 0.342216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219320 5.967989
2 0.303957 8.271084
3 0.342226 9.312442
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.407381544100900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5986 %
Double Excitation Contribution (+/-): 0.7120 % / 1.6894 %
||T1||/||T2|| : 6.3752
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 | | 0.686888 |
| 1 1 | 3 2 | 59 | | -0.587179 |
| 1 1 | 7 2 | 63 | | -0.265207 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | -0.007410 |
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.007944 |
| 1 1 1 1 | 14 3 2 1 | 70 3 | (+) 2418 | -0.006662 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.009277 |
| 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | 0.007663 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.009977 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | -0.008327 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | -0.007171 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | -0.006694 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.012930 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.024731 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.029980 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.006581 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.015756 |
| 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | -0.014646 |
| 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | -0.006897 |
| 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | -0.007702 |
| 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | 0.010461 |
| 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | 0.012018 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.018044 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.024301 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.013087 |
| 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | 0.012347 |
| 1 1 1 1 | 26 3 2 2 | 82 59 | (-) 3380 | 0.007074 |
| 1 1 1 1 | 28 3 2 2 | 84 59 | (-) 3545 | -0.008798 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | -0.010075 |
| 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | -0.007550 |
| 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | 0.008977 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.007953 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.009455 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.016280 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.019615 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.013373 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.015148 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | -0.020410 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | -0.024684 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.016310 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.019164 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.014092 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.017299 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.011039 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.013525 |
| 2 1 2 1 | 12 1 1 2 | 124 57 | (+) 7683 | -0.008566 |
| 2 1 2 1 | 12 1 1 2 | 124 57 | (-) 7683 | -0.011072 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.007819 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.012700 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.016499 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.010389 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.012149 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.016670 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.021237 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.012664 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.015322 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.012393 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.015522 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.009135 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.011418 |
| 2 1 2 1 | 12 3 1 2 | 124 59 | (+) 7685 | 0.006807 |
| 2 1 2 1 | 12 3 1 2 | 124 59 | (-) 7685 | 0.009074 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.007460 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | -0.006705 |
| 2 1 2 1 | 4 7 1 2 | 116 63 | (-) 6733 | 0.008917 |
| 2 1 2 1 | 8 7 1 2 | 120 63 | (-) 7203 | 0.006947 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.007953 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.009455 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.016280 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.019615 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.013373 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.015148 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | -0.020410 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | -0.024684 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.016310 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.019164 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.014092 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.017299 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.011039 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.013525 |
| 3 1 3 1 | 12 1 1 2 | 155 57 | (+) 11992 | -0.008566 |
| 3 1 3 1 | 12 1 1 2 | 155 57 | (-) 11992 | -0.011072 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.007819 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.012700 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.016499 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.010389 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.012149 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.016670 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.021237 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.012664 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.015322 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.012393 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.015522 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.009135 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.011418 |
| 3 1 3 1 | 12 3 1 2 | 155 59 | (+) 11994 | 0.006807 |
| 3 1 3 1 | 12 3 1 2 | 155 59 | (-) 11994 | 0.009074 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.007460 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | -0.006705 |
| 3 1 3 1 | 4 7 1 2 | 147 63 | (-) 10794 | 0.008917 |
| 3 1 3 1 | 8 7 1 2 | 151 63 | (-) 11388 | 0.006947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.197584
Printed all double excitations greater than 0.006199
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3431 %
Double Excitation Contribution (+/-): 0.7604 % / 1.8966 %
||T1||/||T2|| : 6.0529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.789236 |
| 1 1 | 4 2 | 60 | | 0.459549 |
| 1 1 | 6 2 | 62 | | 0.231557 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.034340 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | -0.036337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.197325
Printed all double excitations greater than 0.032600
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1310 %
Double Excitation Contribution (+/-): 0.8158 % / 2.0531 %
||T1||/||T2|| : 5.8186
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 | | 0.695711 |
| 1 1 | 3 2 | 59 | | 0.580879 |
| 1 1 | 6 2 | 62 | | -0.245349 |
| 1 1 | 7 2 | 63 | | 0.249294 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | -0.042099 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.040844 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.033879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.197110
Printed all double excitations greater than 0.033876
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= 0.303957
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219286 5.967079
2 0.303957 8.271101
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.445650095065560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6250 %
Double Excitation Contribution (+/-): 0.7030 % / 1.6720 %
||T1||/||T2|| : 6.4113
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 | | 0.686986 |
| 1 1 | 3 2 | 59 | | -0.587242 |
| 1 1 | 7 2 | 63 | | -0.265219 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | -0.007379 |
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.007925 |
| 1 1 1 1 | 14 3 2 1 | 70 3 | (+) 2418 | -0.006646 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.009248 |
| 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | 0.007640 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.009959 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | -0.008313 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | -0.007065 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | -0.006603 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.012794 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.024470 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.029801 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.006572 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.015714 |
| 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | -0.014616 |
| 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | -0.006894 |
| 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | -0.007697 |
| 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | 0.010469 |
| 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | 0.011891 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.017866 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.024162 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.013053 |
| 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | 0.012321 |
| 1 1 1 1 | 26 3 2 2 | 82 59 | (-) 3380 | 0.007068 |
| 1 1 1 1 | 28 3 2 2 | 84 59 | (-) 3545 | -0.008801 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | -0.009977 |
| 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | -0.007506 |
| 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | 0.008932 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.007840 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.009339 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.016082 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.019409 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.013229 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.015008 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | -0.020232 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | -0.024499 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.016212 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.019067 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.014022 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.017225 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.011018 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.013504 |
| 2 1 2 1 | 12 1 1 2 | 124 57 | (+) 7683 | -0.008558 |
| 2 1 2 1 | 12 1 1 2 | 124 57 | (-) 7683 | -0.011063 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.007731 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.012555 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.016341 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.010283 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.012045 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.016535 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.021092 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.012591 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.015250 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.012335 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.015460 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.009117 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.011399 |
| 2 1 2 1 | 12 3 1 2 | 124 59 | (+) 7685 | 0.006799 |
| 2 1 2 1 | 12 3 1 2 | 124 59 | (-) 7685 | 0.009066 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.007410 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | -0.006659 |
| 2 1 2 1 | 4 7 1 2 | 116 63 | (-) 6733 | 0.008875 |
| 2 1 2 1 | 8 7 1 2 | 120 63 | (-) 7203 | 0.006927 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.007840 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.009339 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.016082 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.019409 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.013229 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.015008 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | -0.020232 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | -0.024499 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.016212 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.019067 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.014022 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.017225 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.011018 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.013504 |
| 3 1 3 1 | 12 1 1 2 | 155 57 | (+) 11992 | -0.008558 |
| 3 1 3 1 | 12 1 1 2 | 155 57 | (-) 11992 | -0.011063 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.007731 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.012555 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.016341 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.010283 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.012045 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.016535 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.021092 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.012591 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.015250 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.012335 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.015460 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.009117 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.011399 |
| 3 1 3 1 | 12 3 1 2 | 155 59 | (+) 11994 | 0.006799 |
| 3 1 3 1 | 12 3 1 2 | 155 59 | (-) 11994 | 0.009066 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.007410 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | -0.006659 |
| 3 1 3 1 | 4 7 1 2 | 147 63 | (-) 10794 | 0.008875 |
| 3 1 3 1 | 8 7 1 2 | 151 63 | (-) 11388 | 0.006927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.197611
Printed all double excitations greater than 0.006164
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3770 %
Double Excitation Contribution (+/-): 0.7501 % / 1.8729 %
||T1||/||T2|| : 6.0929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.789382 |
| 1 1 | 4 2 | 60 | | 0.459555 |
| 1 1 | 6 2 | 62 | | 0.231626 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.033975 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | -0.036132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.197360
Printed all double excitations greater than 0.032392
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.219286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219193 5.964552
Converged root to diff. 0.000093 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.530414211767507
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6774 %
Double Excitation Contribution (+/-): 0.6850 % / 1.6376 %
||T1||/||T2|| : 6.4850
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 | | 0.687142 |
| 1 1 | 3 2 | 59 | | -0.587412 |
| 1 1 | 7 2 | 63 | | -0.265319 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | -0.007323 |
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.007893 |
| 1 1 1 1 | 14 3 2 1 | 70 3 | (+) 2418 | -0.006623 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.009193 |
| 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | 0.007601 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.009927 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | -0.008292 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | -0.006860 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | -0.006417 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.012528 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.023939 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.029441 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.006543 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.015624 |
| 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | -0.014553 |
| 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | -0.006881 |
| 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | -0.007685 |
| 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | 0.010478 |
| 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | 0.011639 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.017505 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.023891 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.012987 |
| 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | 0.012276 |
| 1 1 1 1 | 26 3 2 2 | 82 59 | (-) 3380 | 0.007059 |
| 1 1 1 1 | 28 3 2 2 | 84 59 | (-) 3545 | -0.008811 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | -0.009775 |
| 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | -0.007420 |
| 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | 0.008850 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.007610 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.009111 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.015680 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.019003 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.012938 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.014728 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | -0.019866 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | -0.024128 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.016009 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.018869 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.013873 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.017070 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.010970 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.013454 |
| 2 1 2 1 | 12 1 1 2 | 124 57 | (+) 7683 | -0.008536 |
| 2 1 2 1 | 12 1 1 2 | 124 57 | (-) 7683 | -0.011039 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.007556 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.012259 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.016030 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.010068 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.011837 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.016263 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.020809 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.012447 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.015109 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.012219 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.015338 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.009084 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.011365 |
| 2 1 2 1 | 12 3 1 2 | 124 59 | (+) 7685 | 0.006787 |
| 2 1 2 1 | 12 3 1 2 | 124 59 | (-) 7685 | 0.009052 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.007315 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | -0.006562 |
| 2 1 2 1 | 4 7 1 2 | 116 63 | (-) 6733 | 0.008791 |
| 2 1 2 1 | 8 7 1 2 | 120 63 | (-) 7203 | 0.006892 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.007610 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.009111 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.015680 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.019003 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.012938 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.014728 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | -0.019866 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | -0.024128 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.016009 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.018869 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.013873 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.017070 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.010970 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.013454 |
| 3 1 3 1 | 12 1 1 2 | 155 57 | (+) 11992 | -0.008536 |
| 3 1 3 1 | 12 1 1 2 | 155 57 | (-) 11992 | -0.011039 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.007556 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.012259 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.016030 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.010068 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.011837 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.016263 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.020809 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.012447 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.015109 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.012219 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.015338 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.009084 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.011365 |
| 3 1 3 1 | 12 3 1 2 | 155 59 | (+) 11994 | 0.006787 |
| 3 1 3 1 | 12 3 1 2 | 155 59 | (-) 11994 | 0.009052 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.007315 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | -0.006562 |
| 3 1 3 1 | 4 7 1 2 | 147 63 | (-) 10794 | 0.008791 |
| 3 1 3 1 | 8 7 1 2 | 151 63 | (-) 11388 | 0.006892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.197664
Printed all double excitations greater than 0.006096
*******************************************************************************
--------------------------
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= 0.378001
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3011987064 8.1960337229
2 0.3731386966 10.1536204381
3 0.3766312331 10.2486571897
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.448408780674910
@@ 2 2 -106.376468790410442
@@ 2 3 -106.372976253945410
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3399 %
Double Excitation Contribution : 7.6601 %
||T1||/||T2|| : 3.4720
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 | | 0.764236 |
| 2 1 | 2 2 | 33 | | -0.514705 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.071753 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.070715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9269
Printed all single excitations greater than 0.192187
Printed all double excitations greater than 0.055354
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4856 %
Double Excitation Contribution : 7.5144 %
||T1||/||T2|| : 3.5082
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 | | -0.331197 |
| 1 2 | 3 1 | 65 | | 0.273507 |
| 2 1 | 1 2 | 32 | | 0.483450 |
| 2 1 | 2 2 | 33 | | 0.630274 |
| 2 1 | 4 2 | 35 | | -0.255777 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.056624 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | -0.056047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.192339
Printed all double excitations greater than 0.054825
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4603 %
Double Excitation Contribution : 7.5397 %
||T1||/||T2|| : 3.5019
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 | | 0.606761 |
| 1 2 | 3 1 | 65 | | -0.492610 |
| 1 2 | 7 1 | 69 | | -0.199034 |
| 2 1 | 1 2 | 32 | | 0.247614 |
| 2 1 | 2 2 | 33 | | 0.363622 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 42 1 1 | 14 42 | 5508 | 0.013230 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.012441 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | 5510 | -0.016423 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.015899 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | 5539 | 0.014209 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.012343 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | 5541 | -0.016995 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.015839 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.034001 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | -0.032782 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | 5642 | 0.016795 |
| 2 1 1 1 | 17 43 1 1 | 17 43 | 5645 | -0.015627 |
| 2 1 1 1 | 24 43 1 1 | 24 43 | 5652 | 0.011008 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | 5682 | 0.022316 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | 5683 | -0.015709 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | 5684 | -0.026317 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | 5687 | -0.020326 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | 5688 | -0.017833 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | 5690 | -0.014100 |
| 2 1 1 1 | 3 26 1 2 | 3 82 | 10857 | -0.044578 |
| 2 1 1 1 | 8 26 1 2 | 8 82 | 10862 | 0.022999 |
| 2 1 1 1 | 11 26 1 2 | 11 82 | 10865 | -0.019981 |
| 2 1 1 1 | 16 26 1 2 | 16 82 | 10870 | -0.011110 |
| 2 1 1 1 | 18 26 1 2 | 18 82 | 10872 | 0.013293 |
| 2 1 1 1 | 16 26 2 2 | 47 82 | 10901 | -0.018279 |
| 2 1 1 1 | 17 26 2 2 | 48 82 | 10902 | 0.038572 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.029561 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | -0.049972 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.038253 |
| 2 1 1 1 | 23 26 2 2 | 54 82 | 10908 | -0.036399 |
| 2 1 1 1 | 25 26 2 2 | 56 82 | 10910 | -0.028414 |
| 2 1 1 1 | 27 26 2 2 | 58 82 | 10912 | -0.020422 |
| 2 1 1 1 | 30 26 2 2 | 61 82 | 10915 | -0.013049 |
| 2 1 1 1 | 22 28 1 2 | 22 84 | 11144 | -0.012474 |
| 2 1 1 1 | 28 28 1 2 | 28 84 | 11150 | 0.013420 |
| 2 1 1 1 | 2 29 1 2 | 2 85 | 11258 | 0.023054 |
| 2 1 1 1 | 4 29 1 2 | 4 85 | 11260 | 0.016072 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | 11280 | 0.012233 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | 11281 | -0.025870 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | 11282 | 0.019258 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | 11283 | 0.033986 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | 11286 | 0.023857 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | 11287 | 0.025312 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | 11289 | 0.018020 |
| 2 1 1 1 | 4 29 2 2 | 35 85 | 11291 | 0.012701 |
| 2 1 1 1 | 13 33 1 2 | 13 89 | 11805 | -0.011798 |
| 2 1 1 1 | 20 34 1 2 | 20 90 | 11946 | -0.013860 |
| 2 1 1 1 | 22 34 1 2 | 22 90 | 11948 | 0.017504 |
| 2 1 1 1 | 26 34 1 2 | 26 90 | 11952 | 0.013255 |
| 2 1 1 1 | 22 34 2 2 | 53 90 | 11979 | 0.012420 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | 0.014155 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | -0.016276 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.023547 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.023876 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | 5468 | 0.012028 |
| 1 1 2 1 | 2 43 1 1 | 64 43 | 5692 | -0.011773 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | 5713 | 0.019874 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | 5714 | -0.016017 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | 5715 | -0.024837 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | 5718 | -0.020426 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | 5719 | -0.017121 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | 5721 | -0.014008 |
| 1 1 2 1 | 33 43 1 1 | 95 43 | 5723 | -0.011685 |
| 1 1 2 1 | 15 45 1 1 | 77 45 | 5973 | -0.011649 |
| 1 1 2 1 | 17 45 1 1 | 79 45 | 5975 | 0.012014 |
| 1 1 2 1 | 21 45 1 1 | 83 45 | 5979 | 0.012069 |
| 1 1 2 1 | 14 25 1 2 | 76 81 | 10796 | 0.015695 |
| 1 1 2 1 | 20 25 1 2 | 82 81 | 10802 | -0.016764 |
| 1 1 2 1 | 1 26 1 2 | 63 82 | 10917 | -0.013487 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | 10932 | -0.015717 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | 10933 | 0.032628 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.025368 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | 10935 | -0.041721 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.031623 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | 10939 | -0.029627 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | 10941 | -0.022515 |
| 1 1 2 1 | 27 26 1 2 | 89 82 | 10943 | -0.016513 |
| 1 1 2 1 | 9 28 1 2 | 71 84 | 11193 | -0.029329 |
| 1 1 2 1 | 10 28 1 2 | 72 84 | 11194 | 0.012102 |
| 1 1 2 1 | 11 28 1 2 | 73 84 | 11195 | 0.034360 |
| 1 1 2 1 | 15 28 1 2 | 77 84 | 11199 | 0.039843 |
| 1 1 2 1 | 21 28 1 2 | 83 84 | 11205 | 0.034245 |
| 1 1 2 1 | 26 28 1 2 | 88 84 | 11210 | -0.018150 |
| 1 1 2 1 | 29 28 1 2 | 91 84 | 11213 | 0.016068 |
| 1 1 2 1 | 1 32 1 2 | 63 88 | 11721 | -0.011693 |
| 1 1 2 1 | 52 32 1 2 | 114 88 | 11772 | 0.011317 |
| 1 1 2 1 | 54 32 1 2 | 116 88 | 11774 | -0.015329 |
| 1 1 2 1 | 35 33 1 2 | 97 89 | 11889 | -0.013402 |
| 1 1 2 1 | 37 33 1 2 | 99 89 | 11891 | 0.015384 |
| 1 1 2 1 | 41 33 1 2 | 103 89 | 11895 | 0.015162 |
| 1 1 2 1 | 47 33 1 2 | 109 89 | 11901 | 0.011654 |
| 1 1 2 1 | 40 36 1 2 | 102 92 | 12296 | -0.011082 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | 0.024377 |
| 4 1 3 1 | 14 42 1 1 | 132 42 | 5626 | -0.011478 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.027089 |
| 4 1 3 1 | 7 25 1 2 | 125 81 | 10845 | 0.035955 |
| 4 1 3 1 | 8 25 1 2 | 126 81 | 10846 | -0.016071 |
| 4 1 3 1 | 9 25 1 2 | 127 81 | 10847 | -0.041658 |
| 4 1 3 1 | 13 25 1 2 | 131 81 | 10851 | -0.050514 |
| 4 1 3 1 | 9 28 1 2 | 127 84 | 11249 | 0.014865 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | 11250 | -0.032143 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | 11251 | 0.023133 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | 11252 | 0.041911 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | 11255 | 0.029701 |
| 4 1 3 1 | 16 28 1 2 | 134 84 | 11256 | 0.031287 |
| 4 1 3 1 | 2 32 1 2 | 120 88 | 11778 | -0.012228 |
| 1 2 2 2 | 55 5 1 1 | 117 117 | 15661 | -0.011549 |
| 1 3 2 3 | 21 21 1 1 | 83 164 | 21925 | 0.011549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.192313
Printed all double excitations greater than 0.010983
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= 0.376631
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.301197 8.195998
2 0.373137 10.153570
3 0.376630 10.248621
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.372977589894830
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3399 %
Double Excitation Contribution : 7.6601 %
||T1||/||T2|| : 3.4720
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 | | 0.764237 |
| 2 1 | 2 2 | 33 | | -0.514703 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.071753 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.070715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9269
Printed all single excitations greater than 0.192187
Printed all double excitations greater than 0.055354
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4856 %
Double Excitation Contribution : 7.5144 %
||T1||/||T2|| : 3.5082
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 | | -0.331203 |
| 1 2 | 3 1 | 65 | | 0.273512 |
| 2 1 | 1 2 | 32 | | 0.483446 |
| 2 1 | 2 2 | 33 | | 0.630272 |
| 2 1 | 4 2 | 35 | | -0.255776 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.056624 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | -0.056047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.192339
Printed all double excitations greater than 0.054825
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4603 %
Double Excitation Contribution : 7.5397 %
||T1||/||T2|| : 3.5019
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 | | 0.606758 |
| 1 2 | 3 1 | 65 | | -0.492608 |
| 1 2 | 7 1 | 69 | | -0.199033 |
| 2 1 | 1 2 | 32 | | 0.247614 |
| 2 1 | 2 2 | 33 | | 0.363630 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 42 1 1 | 14 42 | 5508 | 0.013230 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.012441 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | 5510 | -0.016423 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.015899 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | 5539 | 0.014209 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.012343 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | 5541 | -0.016995 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.015839 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.034002 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | -0.032783 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | 5642 | 0.016796 |
| 2 1 1 1 | 17 43 1 1 | 17 43 | 5645 | -0.015627 |
| 2 1 1 1 | 24 43 1 1 | 24 43 | 5652 | 0.011008 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | 5682 | 0.022316 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | 5683 | -0.015709 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | 5684 | -0.026318 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | 5687 | -0.020326 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | 5688 | -0.017833 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | 5690 | -0.014101 |
| 2 1 1 1 | 3 26 1 2 | 3 82 | 10857 | -0.044578 |
| 2 1 1 1 | 8 26 1 2 | 8 82 | 10862 | 0.022999 |
| 2 1 1 1 | 11 26 1 2 | 11 82 | 10865 | -0.019980 |
| 2 1 1 1 | 16 26 1 2 | 16 82 | 10870 | -0.011110 |
| 2 1 1 1 | 18 26 1 2 | 18 82 | 10872 | 0.013293 |
| 2 1 1 1 | 16 26 2 2 | 47 82 | 10901 | -0.018279 |
| 2 1 1 1 | 17 26 2 2 | 48 82 | 10902 | 0.038571 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.029561 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | -0.049971 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.038253 |
| 2 1 1 1 | 23 26 2 2 | 54 82 | 10908 | -0.036399 |
| 2 1 1 1 | 25 26 2 2 | 56 82 | 10910 | -0.028414 |
| 2 1 1 1 | 27 26 2 2 | 58 82 | 10912 | -0.020422 |
| 2 1 1 1 | 30 26 2 2 | 61 82 | 10915 | -0.013049 |
| 2 1 1 1 | 22 28 1 2 | 22 84 | 11144 | -0.012474 |
| 2 1 1 1 | 28 28 1 2 | 28 84 | 11150 | 0.013420 |
| 2 1 1 1 | 2 29 1 2 | 2 85 | 11258 | 0.023054 |
| 2 1 1 1 | 4 29 1 2 | 4 85 | 11260 | 0.016072 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | 11280 | 0.012232 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | 11281 | -0.025870 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | 11282 | 0.019258 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | 11283 | 0.033986 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | 11286 | 0.023857 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | 11287 | 0.025312 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | 11289 | 0.018020 |
| 2 1 1 1 | 4 29 2 2 | 35 85 | 11291 | 0.012701 |
| 2 1 1 1 | 13 33 1 2 | 13 89 | 11805 | -0.011797 |
| 2 1 1 1 | 20 34 1 2 | 20 90 | 11946 | -0.013860 |
| 2 1 1 1 | 22 34 1 2 | 22 90 | 11948 | 0.017504 |
| 2 1 1 1 | 26 34 1 2 | 26 90 | 11952 | 0.013255 |
| 2 1 1 1 | 22 34 2 2 | 53 90 | 11979 | 0.012420 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | 0.014155 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | -0.016276 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.023547 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.023876 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | 5468 | 0.012028 |
| 1 1 2 1 | 2 43 1 1 | 64 43 | 5692 | -0.011773 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | 5713 | 0.019875 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | 5714 | -0.016018 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | 5715 | -0.024838 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | 5718 | -0.020427 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | 5719 | -0.017121 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | 5721 | -0.014008 |
| 1 1 2 1 | 33 43 1 1 | 95 43 | 5723 | -0.011685 |
| 1 1 2 1 | 15 45 1 1 | 77 45 | 5973 | -0.011650 |
| 1 1 2 1 | 17 45 1 1 | 79 45 | 5975 | 0.012014 |
| 1 1 2 1 | 21 45 1 1 | 83 45 | 5979 | 0.012069 |
| 1 1 2 1 | 14 25 1 2 | 76 81 | 10796 | 0.015695 |
| 1 1 2 1 | 20 25 1 2 | 82 81 | 10802 | -0.016764 |
| 1 1 2 1 | 1 26 1 2 | 63 82 | 10917 | -0.013487 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | 10932 | -0.015717 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | 10933 | 0.032628 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.025367 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | 10935 | -0.041721 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.031623 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | 10939 | -0.029627 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | 10941 | -0.022515 |
| 1 1 2 1 | 27 26 1 2 | 89 82 | 10943 | -0.016513 |
| 1 1 2 1 | 9 28 1 2 | 71 84 | 11193 | -0.029329 |
| 1 1 2 1 | 10 28 1 2 | 72 84 | 11194 | 0.012102 |
| 1 1 2 1 | 11 28 1 2 | 73 84 | 11195 | 0.034360 |
| 1 1 2 1 | 15 28 1 2 | 77 84 | 11199 | 0.039843 |
| 1 1 2 1 | 21 28 1 2 | 83 84 | 11205 | 0.034244 |
| 1 1 2 1 | 26 28 1 2 | 88 84 | 11210 | -0.018150 |
| 1 1 2 1 | 29 28 1 2 | 91 84 | 11213 | 0.016068 |
| 1 1 2 1 | 1 32 1 2 | 63 88 | 11721 | -0.011693 |
| 1 1 2 1 | 52 32 1 2 | 114 88 | 11772 | 0.011317 |
| 1 1 2 1 | 54 32 1 2 | 116 88 | 11774 | -0.015329 |
| 1 1 2 1 | 35 33 1 2 | 97 89 | 11889 | -0.013402 |
| 1 1 2 1 | 37 33 1 2 | 99 89 | 11891 | 0.015384 |
| 1 1 2 1 | 41 33 1 2 | 103 89 | 11895 | 0.015162 |
| 1 1 2 1 | 47 33 1 2 | 109 89 | 11901 | 0.011654 |
| 1 1 2 1 | 40 36 1 2 | 102 92 | 12296 | -0.011082 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | 0.024378 |
| 4 1 3 1 | 14 42 1 1 | 132 42 | 5626 | -0.011479 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.027090 |
| 4 1 3 1 | 7 25 1 2 | 125 81 | 10845 | 0.035955 |
| 4 1 3 1 | 8 25 1 2 | 126 81 | 10846 | -0.016071 |
| 4 1 3 1 | 9 25 1 2 | 127 81 | 10847 | -0.041658 |
| 4 1 3 1 | 13 25 1 2 | 131 81 | 10851 | -0.050514 |
| 4 1 3 1 | 9 28 1 2 | 127 84 | 11249 | 0.014865 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | 11250 | -0.032142 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | 11251 | 0.023133 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | 11252 | 0.041911 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | 11255 | 0.029701 |
| 4 1 3 1 | 16 28 1 2 | 134 84 | 11256 | 0.031287 |
| 4 1 3 1 | 2 32 1 2 | 120 88 | 11778 | -0.012228 |
| 1 2 2 2 | 55 5 1 1 | 117 117 | 15661 | -0.011549 |
| 1 3 2 3 | 21 21 1 1 | 83 164 | 21925 | 0.011549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.192313
Printed all double excitations greater than 0.010983
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= 0.373137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.301205 8.196201
2 0.373144 10.153778
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 -106.376462994516302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3515 %
Double Excitation Contribution : 7.6485 %
||T1||/||T2|| : 3.4748
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 | | 0.764287 |
| 2 1 | 2 2 | 33 | | -0.514744 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.071667 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.070666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9269
Printed all single excitations greater than 0.192199
Printed all double excitations greater than 0.055312
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4967 %
Double Excitation Contribution : 7.5033 %
||T1||/||T2|| : 3.5111
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 | | -0.331208 |
| 1 2 | 3 1 | 65 | | 0.273531 |
| 2 1 | 1 2 | 32 | | 0.483503 |
| 2 1 | 2 2 | 33 | | 0.630307 |
| 2 1 | 4 2 | 35 | | -0.255779 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.056563 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | -0.056010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.192350
Printed all double excitations greater than 0.054784
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.301205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.301220 8.196621
Converged root to diff. -0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.448387213989065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5172 %
Double Excitation Contribution : 7.4828 %
||T1||/||T2|| : 3.5162
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 | | 0.765122 |
| 2 1 | 2 2 | 33 | | -0.515059 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.070281 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.069970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9276
Printed all single excitations greater than 0.192372
Printed all double excitations greater than 0.054710
*******************************************************************************
--------------------------
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= 0.374073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2994695919 8.1489821238
2 0.3705930903 10.0843509658
3 0.3735296564 10.1642589932
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.450137895179736
@@ 2 2 -106.379014396754869
@@ 2 3 -106.376077830690065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3548 %
Double Excitation Contribution (+/-): 0.6957 % / 1.9495 %
||T1||/||T2|| : 6.0667
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 | | 0.771354 |
| 2 1 | 2 2 | 33 | | -0.538029 |
| 2 1 | 4 2 | 35 | | 0.207631 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.036020 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.035682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.197337
Printed all double excitations greater than 0.032528
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4764 %
Double Excitation Contribution (+/-): 0.6727 % / 1.8509 %
||T1||/||T2|| : 6.2150
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 | | 0.577561 |
| 1 2 | 3 1 | 65 | | -0.484601 |
| 1 2 | 7 1 | 69 | | -0.213573 |
| 2 1 | 1 2 | 32 | | -0.318132 |
| 2 1 | 2 2 | 33 | | -0.388114 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | -0.013147 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.009326 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.007789 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.011418 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.010946 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | 0.008622 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.010090 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.007014 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.006451 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.008368 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.009111 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.007276 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.007874 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.009666 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.010946 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.008965 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.010078 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.007046 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.006437 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.018143 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.017429 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.008979 |
| 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.008280 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.010072 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.009705 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.008657 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.008093 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.013324 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.010242 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.010859 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | 0.006948 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.009232 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.007473 |
| 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.021001 |
| 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | -0.010871 |
| 2 1 1 1 | 11 26 1 2 | 11 82 | (-) 10865 | 0.009480 |
| 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.007824 |
| 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.016707 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.013520 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | 0.022201 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.017766 |
| 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | 0.016621 |
| 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | 0.013241 |
| 2 1 1 1 | 27 26 2 2 | 58 82 | (-) 10912 | 0.009516 |
| 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | -0.006609 |
| 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | -0.010900 |
| 2 1 1 1 | 4 29 1 2 | 4 85 | (-) 11260 | -0.007603 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.010190 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.012913 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | 0.008024 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.009488 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | 0.013640 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | -0.016877 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | 0.009800 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | -0.011771 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | 0.010328 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | -0.012523 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | 0.007269 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | -0.008921 |
| 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | 0.008002 |
| 2 1 1 1 | 28 32 2 2 | 59 88 | (+) 11717 | -0.007087 |
| 2 1 1 1 | 28 32 2 2 | 59 88 | (-) 11717 | 0.006509 |
| 2 1 1 1 | 22 34 1 2 | 22 90 | (-) 11948 | -0.006893 |
| 2 1 1 1 | 22 34 2 2 | 53 90 | (-) 11979 | -0.006791 |
| 2 1 1 1 | 1 48 1 2 | 1 104 | (+) 13803 | -0.009536 |
| 2 1 1 1 | 3 48 1 2 | 3 104 | (+) 13805 | 0.007756 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.009221 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.010576 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.015062 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.015272 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.007694 |
| 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | -0.006921 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.009511 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.010563 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.007668 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.008506 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.011570 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.013191 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.009396 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.010895 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | 0.007623 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | -0.009045 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.007477 |
| 1 1 2 1 | 15 45 1 1 | 77 45 | (-) 5973 | -0.006630 |
| 1 1 2 1 | 17 45 1 1 | 79 45 | (-) 5975 | 0.006985 |
| 1 1 2 1 | 21 45 1 1 | 83 45 | (-) 5979 | 0.007592 |
| 1 1 2 1 | 27 45 1 1 | 89 45 | (-) 5985 | 0.006716 |
| 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | -0.007483 |
| 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | 0.007978 |
| 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.006380 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.006401 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.007538 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.013269 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.015642 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.010595 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.012054 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | -0.016943 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | 0.019963 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.012945 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.015039 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | -0.011936 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | 0.014175 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | -0.008951 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | 0.010751 |
| 1 1 2 1 | 27 26 1 2 | 89 82 | (+) 10943 | -0.006651 |
| 1 1 2 1 | 27 26 1 2 | 89 82 | (-) 10943 | 0.007884 |
| 1 1 2 1 | 9 28 1 2 | 71 84 | (-) 11193 | 0.013078 |
| 1 1 2 1 | 11 28 1 2 | 73 84 | (-) 11195 | -0.015894 |
| 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.019036 |
| 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | -0.016635 |
| 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | 0.008842 |
| 1 1 2 1 | 29 28 1 2 | 91 84 | (-) 11213 | -0.007866 |
| 1 1 2 1 | 1 32 1 2 | 63 88 | (-) 11721 | 0.006502 |
| 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.017211 |
| 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | -0.012345 |
| 1 1 2 1 | 41 33 1 2 | 103 89 | (-) 11895 | -0.006815 |
| 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.018774 |
| 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | -0.014774 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.012831 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.014299 |
| 4 1 3 1 | 7 25 1 2 | 125 81 | (-) 10845 | -0.016103 |
| 4 1 3 1 | 8 25 1 2 | 126 81 | (-) 10846 | 0.007203 |
| 4 1 3 1 | 9 25 1 2 | 127 81 | (-) 10847 | 0.019014 |
| 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.023504 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.013352 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.010637 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | -0.018197 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | -0.014016 |
| 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | -0.014235 |
| 4 1 3 1 | 3 51 1 2 | 121 107 | (+) 14325 | 0.008337 |
| 4 1 3 1 | 5 51 1 2 | 123 107 | (+) 14327 | -0.006837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.197460
Printed all double excitations greater than 0.006354
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3830 %
Double Excitation Contribution (+/-): 0.7258 % / 1.8912 %
||T1||/||T2|| : 6.1001
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 | | 0.375603 |
| 1 2 | 3 1 | 65 | | -0.310767 |
| 2 1 | 1 2 | 32 | | 0.481849 |
| 2 1 | 2 2 | 33 | | 0.620718 |
| 2 1 | 4 2 | 35 | | -0.252421 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.006932 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.007344 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.006590 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.020270 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.014603 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.010487 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.012037 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | -0.017157 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.016982 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.013846 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.015446 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | -0.008892 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.010726 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.008103 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.009791 |
| 2 1 1 1 | 24 42 1 1 | 24 42 | (+) 5518 | -0.006837 |
| 2 1 1 1 | 24 42 1 1 | 24 42 | (-) 5518 | 0.008499 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.006502 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.006951 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.012708 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.013838 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.011058 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.011976 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.014643 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.016581 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.013604 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.015325 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.008711 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.010607 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.008158 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.009754 |
| 2 1 1 1 | 24 42 2 1 | 55 42 | (+) 5549 | -0.006825 |
| 2 1 1 1 | 24 42 2 1 | 55 42 | (-) 5549 | 0.008459 |
| 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.007496 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.027290 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.027611 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.014289 |
| 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | 0.013200 |
| 2 1 1 1 | 22 43 1 1 | 22 43 | (-) 5650 | 0.006583 |
| 2 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | -0.009444 |
| 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.009282 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.015223 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.013554 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.013713 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | -0.013276 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.020430 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | -0.014951 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.017412 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | -0.011814 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.014473 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.010243 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.012058 |
| 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | -0.007133 |
| 2 1 1 1 | 2 46 2 1 | 33 46 | (+) 6063 | 0.006970 |
| 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | -0.008164 |
| 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.013851 |
| 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | -0.007173 |
| 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.010618 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.008786 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | 0.014276 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.011516 |
| 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | 0.010728 |
| 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | 0.008586 |
| 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | -0.006955 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.006527 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.008289 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | 0.008771 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | -0.010846 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | -0.007548 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | 0.006669 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | -0.008062 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | -0.015510 |
| 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | 0.008309 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.017469 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.006672 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.023650 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.023286 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.011693 |
| 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | 0.010509 |
| 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | -0.007647 |
| 1 1 2 1 | 20 42 1 1 | 82 42 | (+) 5576 | 0.006533 |
| 1 1 2 1 | 20 42 1 1 | 82 42 | (-) 5576 | -0.008497 |
| 1 1 2 1 | 26 42 1 1 | 88 42 | (+) 5582 | -0.006982 |
| 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | 0.009068 |
| 1 1 2 1 | 2 43 1 1 | 64 43 | (+) 5692 | -0.008058 |
| 1 1 2 1 | 2 43 1 1 | 64 43 | (-) 5692 | 0.010029 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.007553 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.008182 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | 0.015212 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | -0.016861 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.012263 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.013570 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.018538 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.021109 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | -0.015057 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | 0.017382 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | -0.012262 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | 0.014569 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.009957 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.011964 |
| 1 1 2 1 | 33 43 1 1 | 95 43 | (+) 5723 | -0.007916 |
| 1 1 2 1 | 33 43 1 1 | 95 43 | (-) 5723 | 0.009983 |
| 1 1 2 1 | 21 45 1 1 | 83 45 | (-) 5979 | -0.009123 |
| 1 1 2 1 | 27 45 1 1 | 89 45 | (-) 5985 | -0.009538 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.008634 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.010181 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.006898 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.007846 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | -0.011035 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | 0.012993 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.008431 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.009790 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | -0.007779 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | 0.009224 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | 0.006996 |
| 1 1 2 1 | 9 28 1 2 | 71 84 | (-) 11193 | 0.007083 |
| 1 1 2 1 | 11 28 1 2 | 73 84 | (-) 11195 | -0.007747 |
| 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.010886 |
| 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | -0.010931 |
| 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.011140 |
| 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | -0.007041 |
| 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.011982 |
| 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | -0.008970 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | -0.016922 |
| 4 1 3 1 | 14 42 1 1 | 132 42 | (-) 5626 | 0.009007 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.019624 |
| 4 1 3 1 | 7 25 1 2 | 125 81 | (-) 10845 | -0.009600 |
| 4 1 3 1 | 9 25 1 2 | 127 81 | (-) 10847 | 0.010707 |
| 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.014427 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.008125 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.006803 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | -0.011424 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | -0.008912 |
| 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | -0.009037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.197366
Printed all double excitations greater than 0.006471
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= 0.373530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299465 8.148849
2 0.370589 10.084232
3 0.373525 10.164128
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.376082631216661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3548 %
Double Excitation Contribution (+/-): 0.6957 % / 1.9495 %
||T1||/||T2|| : 6.0666
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 | | 0.771358 |
| 2 1 | 2 2 | 33 | | -0.538023 |
| 2 1 | 4 2 | 35 | | 0.207629 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.036020 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.035682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.197337
Printed all double excitations greater than 0.032528
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4763 %
Double Excitation Contribution (+/-): 0.6727 % / 1.8509 %
||T1||/||T2|| : 6.2149
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 | | 0.577508 |
| 1 2 | 3 1 | 65 | | -0.484557 |
| 1 2 | 7 1 | 69 | | -0.213553 |
| 2 1 | 1 2 | 32 | | -0.318195 |
| 2 1 | 2 2 | 33 | | -0.388205 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | -0.013150 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.009328 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.007790 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.011421 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.010948 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | 0.008623 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.010093 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.007015 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.006453 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.008370 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.009113 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.007277 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.007875 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.009668 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.010948 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.008967 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.010080 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.007048 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.006438 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.018147 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.017433 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.008981 |
| 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.008282 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.010074 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.009707 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.008659 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.008095 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.013327 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.010244 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.010862 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | 0.006949 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.009234 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.007475 |
| 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.020999 |
| 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | -0.010870 |
| 2 1 1 1 | 11 26 1 2 | 11 82 | (-) 10865 | 0.009479 |
| 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.007824 |
| 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.016705 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.013519 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | 0.022199 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.017764 |
| 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | 0.016619 |
| 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | 0.013240 |
| 2 1 1 1 | 27 26 2 2 | 58 82 | (-) 10912 | 0.009515 |
| 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | -0.006609 |
| 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | -0.010899 |
| 2 1 1 1 | 4 29 1 2 | 4 85 | (-) 11260 | -0.007603 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.010189 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.012912 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | 0.008024 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.009487 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | 0.013639 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | -0.016876 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | 0.009799 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | -0.011770 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | 0.010327 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | -0.012522 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | 0.007269 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | -0.008920 |
| 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | 0.008001 |
| 2 1 1 1 | 28 32 2 2 | 59 88 | (+) 11717 | -0.007086 |
| 2 1 1 1 | 28 32 2 2 | 59 88 | (-) 11717 | 0.006509 |
| 2 1 1 1 | 22 34 1 2 | 22 90 | (-) 11948 | -0.006892 |
| 2 1 1 1 | 22 34 2 2 | 53 90 | (-) 11979 | -0.006790 |
| 2 1 1 1 | 1 48 1 2 | 1 104 | (+) 13803 | -0.009536 |
| 2 1 1 1 | 3 48 1 2 | 3 104 | (+) 13805 | 0.007755 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.009223 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.010579 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.015065 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.015275 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.007695 |
| 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | -0.006922 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.009513 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.010566 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.007670 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.008508 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.011573 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.013194 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.009398 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.010897 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | 0.007625 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | -0.009048 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.007478 |
| 1 1 2 1 | 15 45 1 1 | 77 45 | (-) 5973 | -0.006631 |
| 1 1 2 1 | 17 45 1 1 | 79 45 | (-) 5975 | 0.006986 |
| 1 1 2 1 | 21 45 1 1 | 83 45 | (-) 5979 | 0.007593 |
| 1 1 2 1 | 27 45 1 1 | 89 45 | (-) 5985 | 0.006717 |
| 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | -0.007482 |
| 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | 0.007977 |
| 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.006380 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.006400 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.007537 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.013268 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.015641 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.010594 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.012053 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | -0.016941 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | 0.019961 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.012944 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.015038 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | -0.011934 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | 0.014174 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | -0.008950 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | 0.010750 |
| 1 1 2 1 | 27 26 1 2 | 89 82 | (+) 10943 | -0.006651 |
| 1 1 2 1 | 27 26 1 2 | 89 82 | (-) 10943 | 0.007884 |
| 1 1 2 1 | 9 28 1 2 | 71 84 | (-) 11193 | 0.013077 |
| 1 1 2 1 | 11 28 1 2 | 73 84 | (-) 11195 | -0.015893 |
| 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.019034 |
| 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | -0.016634 |
| 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | 0.008841 |
| 1 1 2 1 | 29 28 1 2 | 91 84 | (-) 11213 | -0.007865 |
| 1 1 2 1 | 1 32 1 2 | 63 88 | (-) 11721 | 0.006501 |
| 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.017209 |
| 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | -0.012344 |
| 1 1 2 1 | 41 33 1 2 | 103 89 | (-) 11895 | -0.006815 |
| 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.018772 |
| 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | -0.014773 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.012834 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.014301 |
| 4 1 3 1 | 7 25 1 2 | 125 81 | (-) 10845 | -0.016101 |
| 4 1 3 1 | 8 25 1 2 | 126 81 | (-) 10846 | 0.007202 |
| 4 1 3 1 | 9 25 1 2 | 127 81 | (-) 10847 | 0.019013 |
| 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.023502 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.013350 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.010636 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | -0.018196 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | -0.014015 |
| 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | -0.014234 |
| 4 1 3 1 | 3 51 1 2 | 121 107 | (+) 14325 | 0.008336 |
| 4 1 3 1 | 5 51 1 2 | 123 107 | (+) 14327 | -0.006836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.197460
Printed all double excitations greater than 0.006354
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3830 %
Double Excitation Contribution (+/-): 0.7258 % / 1.8912 %
||T1||/||T2|| : 6.1001
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 | | 0.375685 |
| 1 2 | 3 1 | 65 | | -0.310835 |
| 2 1 | 1 2 | 32 | | 0.481798 |
| 2 1 | 2 2 | 33 | | 0.620668 |
| 2 1 | 4 2 | 35 | | -0.252399 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.006931 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.007343 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.006589 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.020268 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.014601 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.010486 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.012036 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | -0.017155 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.016981 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.013845 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.015444 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | -0.008891 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.010725 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.008102 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.009790 |
| 2 1 1 1 | 24 42 1 1 | 24 42 | (+) 5518 | -0.006836 |
| 2 1 1 1 | 24 42 1 1 | 24 42 | (-) 5518 | 0.008498 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.006501 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.006950 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.012707 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.013837 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.011057 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.011975 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.014641 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.016579 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.013602 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.015324 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.008710 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.010606 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.008157 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.009753 |
| 2 1 1 1 | 24 42 2 1 | 55 42 | (+) 5549 | -0.006824 |
| 2 1 1 1 | 24 42 2 1 | 55 42 | (-) 5549 | 0.008458 |
| 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.007495 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.027288 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.027609 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.014288 |
| 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | 0.013199 |
| 2 1 1 1 | 22 43 1 1 | 22 43 | (-) 5650 | 0.006583 |
| 2 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | -0.009444 |
| 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.009282 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.015221 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.013553 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.013712 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | -0.013275 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.020429 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | -0.014949 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.017411 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | -0.011813 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.014472 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.010242 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.012057 |
| 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | -0.007132 |
| 2 1 1 1 | 2 46 2 1 | 33 46 | (+) 6063 | 0.006969 |
| 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | -0.008164 |
| 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.013854 |
| 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | -0.007175 |
| 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.010620 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.008788 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | 0.014279 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.011519 |
| 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | 0.010730 |
| 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | 0.008588 |
| 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | -0.006956 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.006529 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.008291 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | 0.008773 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | -0.010848 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | -0.007549 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | 0.006670 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | -0.008064 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | -0.015508 |
| 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | 0.008308 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.017468 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.006672 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.023648 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.023283 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.011692 |
| 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | 0.010508 |
| 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | -0.007646 |
| 1 1 2 1 | 20 42 1 1 | 82 42 | (+) 5576 | 0.006532 |
| 1 1 2 1 | 20 42 1 1 | 82 42 | (-) 5576 | -0.008497 |
| 1 1 2 1 | 26 42 1 1 | 88 42 | (+) 5582 | -0.006982 |
| 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | 0.009067 |
| 1 1 2 1 | 2 43 1 1 | 64 43 | (+) 5692 | -0.008057 |
| 1 1 2 1 | 2 43 1 1 | 64 43 | (-) 5692 | 0.010028 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.007552 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.008181 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | 0.015211 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | -0.016860 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.012262 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.013569 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.018537 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.021107 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | -0.015056 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | 0.017381 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | -0.012261 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | 0.014568 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.009957 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.011963 |
| 1 1 2 1 | 33 43 1 1 | 95 43 | (+) 5723 | -0.007915 |
| 1 1 2 1 | 33 43 1 1 | 95 43 | (-) 5723 | 0.009982 |
| 1 1 2 1 | 21 45 1 1 | 83 45 | (-) 5979 | -0.009122 |
| 1 1 2 1 | 27 45 1 1 | 89 45 | (-) 5985 | -0.009537 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.008636 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.010183 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.006899 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.007848 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | -0.011038 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | 0.012995 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.008433 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.009792 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | -0.007781 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | 0.009226 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | 0.006998 |
| 1 1 2 1 | 9 28 1 2 | 71 84 | (-) 11193 | 0.007084 |
| 1 1 2 1 | 11 28 1 2 | 73 84 | (-) 11195 | -0.007749 |
| 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.010889 |
| 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | -0.010934 |
| 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.011143 |
| 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | -0.007042 |
| 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.011985 |
| 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | -0.008973 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | -0.016920 |
| 4 1 3 1 | 14 42 1 1 | 132 42 | (-) 5626 | 0.009006 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.019622 |
| 4 1 3 1 | 7 25 1 2 | 125 81 | (-) 10845 | -0.009602 |
| 4 1 3 1 | 9 25 1 2 | 127 81 | (-) 10847 | 0.010710 |
| 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.014430 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.008127 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.006805 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | -0.011427 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | -0.008914 |
| 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | -0.009039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.197366
Printed all double excitations greater than 0.006471
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= 0.370589
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299473 8.149064
2 0.370595 10.084397
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.379012691257159
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3578 %
Double Excitation Contribution (+/-): 0.6949 % / 1.9473 %
||T1||/||T2|| : 6.0702
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 | | 0.771375 |
| 2 1 | 2 2 | 33 | | -0.538031 |
| 2 1 | 4 2 | 35 | | 0.207628 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.035989 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.035665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.197340
Printed all double excitations greater than 0.032510
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4790 %
Double Excitation Contribution (+/-): 0.6719 % / 1.8491 %
||T1||/||T2|| : 6.2183
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 | | 0.577506 |
| 1 2 | 3 1 | 65 | | -0.484572 |
| 1 2 | 7 1 | 69 | | -0.213548 |
| 2 1 | 1 2 | 32 | | -0.318222 |
| 2 1 | 2 2 | 33 | | -0.388208 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | -0.013135 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.009318 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.007783 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.011411 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.010940 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | 0.008618 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.010087 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.007013 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.006452 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.008360 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.009104 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.007269 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.007868 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.009660 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.010940 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.008961 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.010075 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.007045 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.006437 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.018132 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.017423 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.008978 |
| 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.008280 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.010064 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.009700 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.008651 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.008090 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.013317 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.010239 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.010856 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | 0.006947 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.009230 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.007473 |
| 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.020987 |
| 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | -0.010866 |
| 2 1 1 1 | 11 26 1 2 | 11 82 | (-) 10865 | 0.009477 |
| 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.007815 |
| 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.016691 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.013510 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | 0.022189 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.017756 |
| 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | 0.016615 |
| 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | 0.013238 |
| 2 1 1 1 | 27 26 2 2 | 58 82 | (-) 10912 | 0.009515 |
| 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | -0.006607 |
| 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | -0.010898 |
| 2 1 1 1 | 4 29 1 2 | 4 85 | (-) 11260 | -0.007602 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.010182 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.012904 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | 0.008018 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.009481 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | 0.013631 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | -0.016868 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | 0.009795 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | -0.011766 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | 0.010323 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | -0.012519 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | 0.007267 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | -0.008919 |
| 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | 0.007994 |
| 2 1 1 1 | 28 32 2 2 | 59 88 | (+) 11717 | -0.007079 |
| 2 1 1 1 | 28 32 2 2 | 59 88 | (-) 11717 | 0.006503 |
| 2 1 1 1 | 22 34 1 2 | 22 90 | (-) 11948 | -0.006890 |
| 2 1 1 1 | 22 34 2 2 | 53 90 | (-) 11979 | -0.006788 |
| 2 1 1 1 | 1 48 1 2 | 1 104 | (+) 13803 | -0.009532 |
| 2 1 1 1 | 3 48 1 2 | 3 104 | (+) 13805 | 0.007752 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.009210 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.010564 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.015052 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.015266 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.007693 |
| 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | -0.006920 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.009504 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.010556 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.007663 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.008501 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.011564 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.013185 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.009392 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.010892 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | 0.007622 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | -0.009044 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.007477 |
| 1 1 2 1 | 15 45 1 1 | 77 45 | (-) 5973 | -0.006629 |
| 1 1 2 1 | 17 45 1 1 | 79 45 | (-) 5975 | 0.006980 |
| 1 1 2 1 | 21 45 1 1 | 83 45 | (-) 5979 | 0.007590 |
| 1 1 2 1 | 27 45 1 1 | 89 45 | (-) 5985 | 0.006716 |
| 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | -0.007479 |
| 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | 0.007975 |
| 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.006381 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.006394 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.007530 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.013256 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.015628 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.010586 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.012043 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | -0.016930 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | 0.019950 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.012937 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.015031 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | -0.011930 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | 0.014170 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | -0.008949 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | 0.010749 |
| 1 1 2 1 | 27 26 1 2 | 89 82 | (+) 10943 | -0.006650 |
| 1 1 2 1 | 27 26 1 2 | 89 82 | (-) 10943 | 0.007883 |
| 1 1 2 1 | 9 28 1 2 | 71 84 | (-) 11193 | 0.013062 |
| 1 1 2 1 | 11 28 1 2 | 73 84 | (-) 11195 | -0.015878 |
| 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.019021 |
| 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | -0.016626 |
| 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | 0.008839 |
| 1 1 2 1 | 29 28 1 2 | 91 84 | (-) 11213 | -0.007863 |
| 1 1 2 1 | 1 32 1 2 | 63 88 | (-) 11721 | 0.006498 |
| 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.017189 |
| 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | -0.012332 |
| 1 1 2 1 | 41 33 1 2 | 103 89 | (-) 11895 | -0.006813 |
| 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.018758 |
| 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | -0.014763 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.012817 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.014287 |
| 4 1 3 1 | 7 25 1 2 | 125 81 | (-) 10845 | -0.016079 |
| 4 1 3 1 | 8 25 1 2 | 126 81 | (-) 10846 | 0.007194 |
| 4 1 3 1 | 9 25 1 2 | 127 81 | (-) 10847 | 0.018990 |
| 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.023481 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.013344 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.010630 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | -0.018186 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | -0.014010 |
| 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | -0.014231 |
| 4 1 3 1 | 3 51 1 2 | 121 107 | (+) 14325 | 0.008334 |
| 4 1 3 1 | 5 51 1 2 | 123 107 | (+) 14327 | -0.006834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.197463
Printed all double excitations greater than 0.006351
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.299473
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299465 8.148855
Converged root to diff. 0.000008 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.450142550128362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4178 %
Double Excitation Contribution (+/-): 0.6793 % / 1.9029 %
||T1||/||T2|| : 6.1422
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 | | 0.771698 |
| 2 1 | 2 2 | 33 | | -0.538120 |
| 2 1 | 4 2 | 35 | | 0.207636 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.035279 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.035297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.197401
Printed all double excitations greater than 0.032139
*******************************************************************************
--------------------------
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= 0.378001
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3011987064 8.1960337229
2 0.3731386966 10.1536204381
3 0.3766312331 10.2486571897
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.448408780674896
@@ 3 2 -106.376468790410428
@@ 3 3 -106.372976253945410
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3399 %
Double Excitation Contribution : 7.6601 %
||T1||/||T2|| : 3.4720
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 | | 0.764236 |
| 3 1 | 2 2 | 33 | | -0.514705 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.071753 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.070715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9269
Printed all single excitations greater than 0.192187
Printed all double excitations greater than 0.055354
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4856 %
Double Excitation Contribution : 7.5144 %
||T1||/||T2|| : 3.5082
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 | | -0.331197 |
| 1 3 | 3 1 | 81 | | 0.273507 |
| 3 1 | 1 2 | 32 | | 0.483450 |
| 3 1 | 2 2 | 33 | | 0.630274 |
| 3 1 | 4 2 | 35 | | -0.255777 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.056624 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | -0.056047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.192339
Printed all double excitations greater than 0.054825
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4603 %
Double Excitation Contribution : 7.5397 %
||T1||/||T2|| : 3.5019
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 | | 0.606761 |
| 1 3 | 3 1 | 81 | | -0.492610 |
| 1 3 | 7 1 | 85 | | -0.199034 |
| 3 1 | 1 2 | 32 | | 0.247614 |
| 3 1 | 2 2 | 33 | | 0.363622 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 42 1 1 | 14 42 | 5508 | 0.014209 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.012343 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | 5510 | -0.016995 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.015839 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | 5539 | 0.013230 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.012441 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | 5541 | -0.016423 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.015899 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.034001 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | -0.032782 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | 5642 | 0.016795 |
| 3 1 1 1 | 17 43 1 1 | 17 43 | 5645 | -0.015627 |
| 3 1 1 1 | 24 43 1 1 | 24 43 | 5652 | 0.011008 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | 5682 | 0.019874 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | 5683 | -0.016017 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | 5684 | -0.024837 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | 5687 | -0.020426 |
| 3 1 1 1 | 29 43 2 1 | 60 43 | 5688 | -0.017121 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | 5690 | -0.014008 |
| 3 1 1 1 | 15 46 2 2 | 46 102 | 13580 | 0.015695 |
| 3 1 1 1 | 21 46 2 2 | 52 102 | 13586 | -0.016764 |
| 3 1 1 1 | 17 47 1 2 | 17 103 | 13685 | -0.015717 |
| 3 1 1 1 | 18 47 1 2 | 18 103 | 13686 | 0.032628 |
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.025368 |
| 3 1 1 1 | 20 47 1 2 | 20 103 | 13688 | -0.041721 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.031623 |
| 3 1 1 1 | 24 47 1 2 | 24 103 | 13692 | -0.029627 |
| 3 1 1 1 | 26 47 1 2 | 26 103 | 13694 | -0.022515 |
| 3 1 1 1 | 28 47 1 2 | 28 103 | 13696 | -0.016513 |
| 3 1 1 1 | 17 47 2 2 | 48 103 | 13716 | -0.018279 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | 13717 | 0.038572 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.029561 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | -0.049972 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.038253 |
| 3 1 1 1 | 24 47 2 2 | 55 103 | 13723 | -0.036399 |
| 3 1 1 1 | 26 47 2 2 | 57 103 | 13725 | -0.028414 |
| 3 1 1 1 | 28 47 2 2 | 59 103 | 13727 | -0.020422 |
| 3 1 1 1 | 31 47 2 2 | 62 103 | 13730 | -0.013049 |
| 3 1 1 1 | 10 49 2 2 | 41 105 | 13977 | -0.029329 |
| 3 1 1 1 | 11 49 2 2 | 42 105 | 13978 | 0.012102 |
| 3 1 1 1 | 12 49 2 2 | 43 105 | 13979 | 0.034360 |
| 3 1 1 1 | 16 49 2 2 | 47 105 | 13983 | 0.039843 |
| 3 1 1 1 | 22 49 2 2 | 53 105 | 13989 | 0.034245 |
| 3 1 1 1 | 27 49 2 2 | 58 105 | 13994 | -0.018150 |
| 3 1 1 1 | 30 49 2 2 | 61 105 | 13997 | 0.016068 |
| 3 1 1 1 | 1 50 1 2 | 1 106 | 14071 | 0.031287 |
| 3 1 1 1 | 3 50 1 2 | 3 106 | 14073 | 0.023054 |
| 3 1 1 1 | 5 50 1 2 | 5 106 | 14075 | 0.016072 |
| 3 1 1 1 | 2 53 2 2 | 33 109 | 14505 | -0.011693 |
| 3 1 1 1 | 21 55 1 2 | 21 111 | 14761 | -0.013860 |
| 3 1 1 1 | 23 55 1 2 | 23 111 | 14763 | 0.017504 |
| 3 1 1 1 | 27 55 1 2 | 27 111 | 14767 | 0.013255 |
| 4 1 2 1 | 2 43 1 1 | 64 43 | 5692 | -0.011685 |
| 4 1 2 1 | 15 45 1 1 | 77 45 | 5973 | -0.011649 |
| 4 1 2 1 | 2 47 1 2 | 64 103 | 13732 | -0.013487 |
| 4 1 2 1 | 5 54 1 2 | 67 110 | 14673 | -0.013402 |
| 4 1 2 1 | 7 54 1 2 | 69 110 | 14675 | 0.015384 |
| 4 1 2 1 | 11 54 1 2 | 73 110 | 14679 | 0.015162 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | 0.014155 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | -0.016276 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.023547 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.023876 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | 5468 | 0.012028 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | 0.024377 |
| 1 1 3 1 | 54 42 1 1 | 132 42 | 5626 | -0.011478 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.027089 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | 5713 | 0.022316 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | 5714 | -0.015709 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | 5715 | -0.026317 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | 5718 | -0.020326 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | 5719 | -0.017833 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | 5721 | -0.014100 |
| 1 1 3 1 | 17 43 1 1 | 95 43 | 5723 | -0.011773 |
| 1 1 3 1 | 1 45 1 1 | 79 45 | 5975 | 0.012014 |
| 1 1 3 1 | 5 45 1 1 | 83 45 | 5979 | 0.012069 |
| 1 1 3 1 | 43 35 1 2 | 121 91 | 12181 | 0.011549 |
| 1 1 3 1 | 17 46 1 2 | 95 102 | 13629 | 0.035955 |
| 1 1 3 1 | 18 46 1 2 | 96 102 | 13630 | -0.016071 |
| 1 1 3 1 | 19 46 1 2 | 97 102 | 13631 | -0.041658 |
| 1 1 3 1 | 23 46 1 2 | 101 102 | 13635 | -0.050514 |
| 1 1 3 1 | 29 46 1 2 | 107 102 | 13641 | -0.044578 |
| 1 1 3 1 | 34 46 1 2 | 112 102 | 13646 | 0.022999 |
| 1 1 3 1 | 37 46 1 2 | 115 102 | 13649 | -0.019981 |
| 1 1 3 1 | 42 46 1 2 | 120 102 | 13654 | -0.011110 |
| 1 1 3 1 | 44 46 1 2 | 122 102 | 13656 | 0.013293 |
| 1 1 3 1 | 48 48 1 2 | 126 104 | 13928 | -0.012474 |
| 1 1 3 1 | 54 48 1 2 | 132 104 | 13934 | 0.013420 |
| 1 1 3 1 | 19 49 1 2 | 97 105 | 14033 | 0.012233 |
| 1 1 3 1 | 20 49 1 2 | 98 105 | 14034 | -0.025870 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | 14035 | 0.019258 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | 14036 | 0.033986 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | 14039 | 0.023857 |
| 1 1 3 1 | 26 49 1 2 | 104 105 | 14040 | 0.025312 |
| 1 1 3 1 | 28 49 1 2 | 106 105 | 14042 | 0.018020 |
| 1 1 3 1 | 30 49 1 2 | 108 105 | 14044 | 0.012701 |
| 1 1 3 1 | 50 49 1 2 | 128 105 | 14064 | 0.014865 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | 14065 | -0.032143 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | 14066 | 0.023133 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | 14067 | 0.041911 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | 14070 | 0.029701 |
| 1 1 3 1 | 8 53 1 2 | 86 109 | 14558 | -0.011798 |
| 1 1 3 1 | 37 53 1 2 | 115 109 | 14587 | 0.011317 |
| 1 1 3 1 | 39 53 1 2 | 117 109 | 14589 | -0.015329 |
| 1 1 3 1 | 43 53 1 2 | 121 109 | 14593 | -0.012228 |
| 1 1 3 1 | 1 54 1 2 | 79 110 | 14685 | 0.011654 |
| 1 1 3 1 | 48 54 1 2 | 126 110 | 14732 | 0.012420 |
| 1 2 3 2 | 25 1 1 1 | 103 113 | 15111 | -0.011082 |
| 1 2 3 2 | 9 26 1 1 | 87 138 | 18445 | 0.011549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.192313
Printed all double excitations greater than 0.010983
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= 0.376631
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.301197 8.195998
2 0.373137 10.153570
3 0.376630 10.248621
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.372977589894845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3399 %
Double Excitation Contribution : 7.6601 %
||T1||/||T2|| : 3.4720
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 | | 0.764237 |
| 3 1 | 2 2 | 33 | | -0.514703 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.071753 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.070715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9269
Printed all single excitations greater than 0.192187
Printed all double excitations greater than 0.055354
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4856 %
Double Excitation Contribution : 7.5144 %
||T1||/||T2|| : 3.5082
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 | | -0.331203 |
| 1 3 | 3 1 | 81 | | 0.273512 |
| 3 1 | 1 2 | 32 | | 0.483446 |
| 3 1 | 2 2 | 33 | | 0.630272 |
| 3 1 | 4 2 | 35 | | -0.255776 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.056624 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | -0.056047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.192339
Printed all double excitations greater than 0.054825
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4603 %
Double Excitation Contribution : 7.5397 %
||T1||/||T2|| : 3.5019
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 | | 0.606758 |
| 1 3 | 3 1 | 81 | | -0.492608 |
| 1 3 | 7 1 | 85 | | -0.199033 |
| 3 1 | 1 2 | 32 | | 0.247614 |
| 3 1 | 2 2 | 33 | | 0.363630 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 42 1 1 | 14 42 | 5508 | 0.014209 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.012343 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | 5510 | -0.016995 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.015839 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | 5539 | 0.013230 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.012441 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | 5541 | -0.016423 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.015899 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.034002 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | -0.032783 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | 5642 | 0.016796 |
| 3 1 1 1 | 17 43 1 1 | 17 43 | 5645 | -0.015627 |
| 3 1 1 1 | 24 43 1 1 | 24 43 | 5652 | 0.011008 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | 5682 | 0.019875 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | 5683 | -0.016018 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | 5684 | -0.024838 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | 5687 | -0.020427 |
| 3 1 1 1 | 29 43 2 1 | 60 43 | 5688 | -0.017121 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | 5690 | -0.014008 |
| 3 1 1 1 | 15 46 2 2 | 46 102 | 13580 | 0.015695 |
| 3 1 1 1 | 21 46 2 2 | 52 102 | 13586 | -0.016764 |
| 3 1 1 1 | 17 47 1 2 | 17 103 | 13685 | -0.015717 |
| 3 1 1 1 | 18 47 1 2 | 18 103 | 13686 | 0.032628 |
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.025367 |
| 3 1 1 1 | 20 47 1 2 | 20 103 | 13688 | -0.041721 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.031623 |
| 3 1 1 1 | 24 47 1 2 | 24 103 | 13692 | -0.029627 |
| 3 1 1 1 | 26 47 1 2 | 26 103 | 13694 | -0.022515 |
| 3 1 1 1 | 28 47 1 2 | 28 103 | 13696 | -0.016513 |
| 3 1 1 1 | 17 47 2 2 | 48 103 | 13716 | -0.018279 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | 13717 | 0.038571 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.029561 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | -0.049971 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.038253 |
| 3 1 1 1 | 24 47 2 2 | 55 103 | 13723 | -0.036399 |
| 3 1 1 1 | 26 47 2 2 | 57 103 | 13725 | -0.028414 |
| 3 1 1 1 | 28 47 2 2 | 59 103 | 13727 | -0.020422 |
| 3 1 1 1 | 31 47 2 2 | 62 103 | 13730 | -0.013049 |
| 3 1 1 1 | 10 49 2 2 | 41 105 | 13977 | -0.029329 |
| 3 1 1 1 | 11 49 2 2 | 42 105 | 13978 | 0.012102 |
| 3 1 1 1 | 12 49 2 2 | 43 105 | 13979 | 0.034360 |
| 3 1 1 1 | 16 49 2 2 | 47 105 | 13983 | 0.039843 |
| 3 1 1 1 | 22 49 2 2 | 53 105 | 13989 | 0.034244 |
| 3 1 1 1 | 27 49 2 2 | 58 105 | 13994 | -0.018150 |
| 3 1 1 1 | 30 49 2 2 | 61 105 | 13997 | 0.016068 |
| 3 1 1 1 | 1 50 1 2 | 1 106 | 14071 | 0.031287 |
| 3 1 1 1 | 3 50 1 2 | 3 106 | 14073 | 0.023054 |
| 3 1 1 1 | 5 50 1 2 | 5 106 | 14075 | 0.016072 |
| 3 1 1 1 | 2 53 2 2 | 33 109 | 14505 | -0.011693 |
| 3 1 1 1 | 21 55 1 2 | 21 111 | 14761 | -0.013860 |
| 3 1 1 1 | 23 55 1 2 | 23 111 | 14763 | 0.017504 |
| 3 1 1 1 | 27 55 1 2 | 27 111 | 14767 | 0.013255 |
| 4 1 2 1 | 2 43 1 1 | 64 43 | 5692 | -0.011685 |
| 4 1 2 1 | 15 45 1 1 | 77 45 | 5973 | -0.011650 |
| 4 1 2 1 | 2 47 1 2 | 64 103 | 13732 | -0.013487 |
| 4 1 2 1 | 5 54 1 2 | 67 110 | 14673 | -0.013402 |
| 4 1 2 1 | 7 54 1 2 | 69 110 | 14675 | 0.015384 |
| 4 1 2 1 | 11 54 1 2 | 73 110 | 14679 | 0.015162 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | 0.014155 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | -0.016276 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.023547 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.023876 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | 5468 | 0.012028 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | 0.024378 |
| 1 1 3 1 | 54 42 1 1 | 132 42 | 5626 | -0.011479 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.027090 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | 5713 | 0.022316 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | 5714 | -0.015709 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | 5715 | -0.026318 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | 5718 | -0.020326 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | 5719 | -0.017833 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | 5721 | -0.014101 |
| 1 1 3 1 | 17 43 1 1 | 95 43 | 5723 | -0.011773 |
| 1 1 3 1 | 1 45 1 1 | 79 45 | 5975 | 0.012014 |
| 1 1 3 1 | 5 45 1 1 | 83 45 | 5979 | 0.012069 |
| 1 1 3 1 | 43 35 1 2 | 121 91 | 12181 | 0.011549 |
| 1 1 3 1 | 17 46 1 2 | 95 102 | 13629 | 0.035955 |
| 1 1 3 1 | 18 46 1 2 | 96 102 | 13630 | -0.016071 |
| 1 1 3 1 | 19 46 1 2 | 97 102 | 13631 | -0.041658 |
| 1 1 3 1 | 23 46 1 2 | 101 102 | 13635 | -0.050514 |
| 1 1 3 1 | 29 46 1 2 | 107 102 | 13641 | -0.044578 |
| 1 1 3 1 | 34 46 1 2 | 112 102 | 13646 | 0.022999 |
| 1 1 3 1 | 37 46 1 2 | 115 102 | 13649 | -0.019980 |
| 1 1 3 1 | 42 46 1 2 | 120 102 | 13654 | -0.011110 |
| 1 1 3 1 | 44 46 1 2 | 122 102 | 13656 | 0.013293 |
| 1 1 3 1 | 48 48 1 2 | 126 104 | 13928 | -0.012474 |
| 1 1 3 1 | 54 48 1 2 | 132 104 | 13934 | 0.013420 |
| 1 1 3 1 | 19 49 1 2 | 97 105 | 14033 | 0.012232 |
| 1 1 3 1 | 20 49 1 2 | 98 105 | 14034 | -0.025870 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | 14035 | 0.019258 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | 14036 | 0.033986 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | 14039 | 0.023857 |
| 1 1 3 1 | 26 49 1 2 | 104 105 | 14040 | 0.025312 |
| 1 1 3 1 | 28 49 1 2 | 106 105 | 14042 | 0.018020 |
| 1 1 3 1 | 30 49 1 2 | 108 105 | 14044 | 0.012701 |
| 1 1 3 1 | 50 49 1 2 | 128 105 | 14064 | 0.014865 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | 14065 | -0.032142 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | 14066 | 0.023133 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | 14067 | 0.041911 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | 14070 | 0.029701 |
| 1 1 3 1 | 8 53 1 2 | 86 109 | 14558 | -0.011797 |
| 1 1 3 1 | 37 53 1 2 | 115 109 | 14587 | 0.011317 |
| 1 1 3 1 | 39 53 1 2 | 117 109 | 14589 | -0.015329 |
| 1 1 3 1 | 43 53 1 2 | 121 109 | 14593 | -0.012228 |
| 1 1 3 1 | 1 54 1 2 | 79 110 | 14685 | 0.011654 |
| 1 1 3 1 | 48 54 1 2 | 126 110 | 14732 | 0.012420 |
| 1 2 3 2 | 25 1 1 1 | 103 113 | 15111 | -0.011082 |
| 1 2 3 2 | 9 26 1 1 | 87 138 | 18445 | 0.011549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.192313
Printed all double excitations greater than 0.010983
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= 0.373137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.301205 8.196201
2 0.373144 10.153778
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 -106.376462994516288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3515 %
Double Excitation Contribution : 7.6485 %
||T1||/||T2|| : 3.4748
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 | | 0.764287 |
| 3 1 | 2 2 | 33 | | -0.514744 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.071667 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.070666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9269
Printed all single excitations greater than 0.192199
Printed all double excitations greater than 0.055312
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4967 %
Double Excitation Contribution : 7.5033 %
||T1||/||T2|| : 3.5111
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 | | -0.331208 |
| 1 3 | 3 1 | 81 | | 0.273531 |
| 3 1 | 1 2 | 32 | | 0.483503 |
| 3 1 | 2 2 | 33 | | 0.630307 |
| 3 1 | 4 2 | 35 | | -0.255779 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.056563 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | -0.056010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.192350
Printed all double excitations greater than 0.054784
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.301205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.301220 8.196621
Converged root to diff. -0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.448387213989065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5172 %
Double Excitation Contribution : 7.4828 %
||T1||/||T2|| : 3.5162
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 | | 0.765122 |
| 3 1 | 2 2 | 33 | | -0.515059 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.070281 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.069970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9276
Printed all single excitations greater than 0.192372
Printed all double excitations greater than 0.054710
*******************************************************************************
--------------------------
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= 0.374073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2994695919 8.1489821238
2 0.3705930903 10.0843509658
3 0.3735296564 10.1642589932
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.450137895179722
@@ 3 2 -106.379014396754883
@@ 3 3 -106.376077830690051
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3548 %
Double Excitation Contribution (+/-): 0.6957 % / 1.9495 %
||T1||/||T2|| : 6.0667
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 | | 0.771354 |
| 3 1 | 2 2 | 33 | | -0.538029 |
| 3 1 | 4 2 | 35 | | 0.207631 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.036020 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.035682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.197337
Printed all double excitations greater than 0.032528
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4764 %
Double Excitation Contribution (+/-): 0.6727 % / 1.8509 %
||T1||/||T2|| : 6.2150
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 | | 0.577561 |
| 1 3 | 3 1 | 81 | | -0.484601 |
| 1 3 | 7 1 | 85 | | -0.213573 |
| 3 1 | 1 2 | 32 | | -0.318132 |
| 3 1 | 2 2 | 33 | | -0.388114 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.009111 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.007874 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.010946 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.010078 |
| 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.007046 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.006437 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.013147 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.009326 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.007789 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.011418 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.010946 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.008622 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.010090 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.007014 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.006451 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.018143 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.017429 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.008979 |
| 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.008280 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.010563 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.008506 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.013191 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.010895 |
| 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.009045 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.007477 |
| 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | -0.007483 |
| 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | 0.007978 |
| 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.007538 |
| 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.015642 |
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.012054 |
| 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | 0.019963 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.015039 |
| 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | 0.014175 |
| 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | 0.010751 |
| 3 1 1 1 | 28 47 1 2 | 28 103 | (-) 13696 | 0.007884 |
| 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.007824 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.016707 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.013520 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | 0.022201 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.017766 |
| 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | 0.016621 |
| 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | 0.013241 |
| 3 1 1 1 | 28 47 2 2 | 59 103 | (-) 13727 | 0.009516 |
| 3 1 1 1 | 10 49 2 2 | 41 105 | (-) 13977 | 0.013078 |
| 3 1 1 1 | 12 49 2 2 | 43 105 | (-) 13979 | -0.015894 |
| 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.019036 |
| 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | -0.016635 |
| 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | 0.008842 |
| 3 1 1 1 | 30 49 2 2 | 61 105 | (-) 13997 | -0.007866 |
| 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | -0.014235 |
| 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | -0.010900 |
| 3 1 1 1 | 5 50 1 2 | 5 106 | (-) 14075 | -0.007603 |
| 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.008002 |
| 3 1 1 1 | 29 53 1 2 | 29 109 | (+) 14501 | -0.007087 |
| 3 1 1 1 | 29 53 1 2 | 29 109 | (-) 14501 | 0.006509 |
| 3 1 1 1 | 2 53 2 2 | 33 109 | (-) 14505 | 0.006502 |
| 3 1 1 1 | 23 55 1 2 | 23 111 | (-) 14763 | -0.006893 |
| 4 1 2 1 | 15 45 1 1 | 77 45 | (-) 5973 | -0.006630 |
| 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.006380 |
| 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.017211 |
| 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | -0.012345 |
| 4 1 2 1 | 11 54 1 2 | 73 110 | (-) 14679 | -0.006815 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.009221 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.010576 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.015062 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.015272 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.007694 |
| 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | -0.006921 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.012831 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.014299 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.010072 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.009705 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.008657 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.008093 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.013324 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.010242 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.010859 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | 0.006948 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | -0.009232 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.007473 |
| 1 1 3 1 | 1 45 1 1 | 79 45 | (-) 5975 | 0.006985 |
| 1 1 3 1 | 5 45 1 1 | 83 45 | (-) 5979 | 0.007592 |
| 1 1 3 1 | 11 45 1 1 | 89 45 | (-) 5985 | 0.006716 |
| 1 1 3 1 | 17 46 1 2 | 95 102 | (-) 13629 | -0.016103 |
| 1 1 3 1 | 18 46 1 2 | 96 102 | (-) 13630 | 0.007203 |
| 1 1 3 1 | 19 46 1 2 | 97 102 | (-) 13631 | 0.019014 |
| 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.023504 |
| 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.021001 |
| 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | -0.010871 |
| 1 1 3 1 | 37 46 1 2 | 115 102 | (-) 13649 | 0.009480 |
| 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | -0.006609 |
| 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.012913 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.009488 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | -0.016877 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | -0.011771 |
| 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | -0.012523 |
| 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | -0.008921 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.013352 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.010637 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | -0.018197 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | -0.014016 |
| 1 1 3 1 | 48 54 1 2 | 126 110 | (-) 14732 | -0.006791 |
| 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.018774 |
| 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | -0.014774 |
| 1 2 3 2 | 27 12 1 1 | 105 124 | (+) 16587 | -0.009536 |
| 1 2 3 2 | 29 12 1 1 | 107 124 | (+) 16589 | 0.007756 |
| 1 2 3 2 | 13 16 1 1 | 91 128 | (+) 17109 | 0.008337 |
| 1 2 3 2 | 15 16 1 1 | 93 128 | (+) 17111 | -0.006837 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | -0.008965 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.009511 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.007668 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.011570 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.009396 |
| 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | -0.007623 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | 0.008368 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.007276 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.009666 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.010595 |
| 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.012945 |
| 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | -0.009800 |
| 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | 0.008951 |
| 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | -0.007269 |
| 4 1 1 2 | 15 45 1 1 | 15 107 | (+) 33295 | 0.006651 |
| 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.006401 |
| 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | -0.008024 |
| 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | 0.011936 |
| 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | -0.010328 |
| 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.013269 |
| 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.010190 |
| 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | 0.016943 |
| 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | -0.013640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.197460
Printed all double excitations greater than 0.006354
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3830 %
Double Excitation Contribution (+/-): 0.7258 % / 1.8912 %
||T1||/||T2|| : 6.1001
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 | | 0.375603 |
| 1 3 | 3 1 | 81 | | -0.310767 |
| 3 1 | 1 2 | 32 | | 0.481849 |
| 3 1 | 2 2 | 33 | | 0.620718 |
| 3 1 | 4 2 | 35 | | -0.252421 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.006932 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.007344 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.006951 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.013838 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.011976 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.016581 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.015325 |
| 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.010607 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.009754 |
| 3 1 1 1 | 24 42 1 1 | 24 42 | (-) 5518 | 0.008459 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.006590 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.020270 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.014603 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.010487 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.012037 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.017157 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.016982 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.013846 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.015446 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.008892 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.010726 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.008103 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.009791 |
| 3 1 1 1 | 24 42 2 1 | 55 42 | (+) 5549 | -0.006837 |
| 3 1 1 1 | 24 42 2 1 | 55 42 | (-) 5549 | 0.008499 |
| 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.007496 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.027290 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.027611 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.014289 |
| 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | 0.013200 |
| 3 1 1 1 | 22 43 1 1 | 22 43 | (-) 5650 | 0.006583 |
| 3 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | -0.009444 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.008182 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.016861 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.013570 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.021109 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.017382 |
| 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.014569 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.011964 |
| 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | -0.008164 |
| 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | -0.007133 |
| 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.010181 |
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.007846 |
| 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | 0.012993 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.009790 |
| 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | 0.009224 |
| 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | 0.006996 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.010618 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.008786 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | 0.014276 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.011516 |
| 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | 0.010728 |
| 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | 0.008586 |
| 3 1 1 1 | 10 49 2 2 | 41 105 | (-) 13977 | 0.007083 |
| 3 1 1 1 | 12 49 2 2 | 43 105 | (-) 13979 | -0.007747 |
| 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.010886 |
| 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | -0.010931 |
| 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | -0.009037 |
| 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | -0.006955 |
| 4 1 2 1 | 2 43 1 1 | 64 43 | (-) 5692 | 0.009983 |
| 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.011140 |
| 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | -0.007041 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | -0.015510 |
| 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | 0.008309 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.017469 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.006672 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.023650 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.023286 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.011693 |
| 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | 0.010509 |
| 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | -0.007647 |
| 1 1 3 1 | 4 42 1 1 | 82 42 | (+) 5576 | 0.006533 |
| 1 1 3 1 | 4 42 1 1 | 82 42 | (-) 5576 | -0.008497 |
| 1 1 3 1 | 10 42 1 1 | 88 42 | (+) 5582 | -0.006982 |
| 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | 0.009068 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | -0.016922 |
| 1 1 3 1 | 54 42 1 1 | 132 42 | (-) 5626 | 0.009007 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.019624 |
| 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.009282 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | -0.015223 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.013554 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.013713 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | -0.013276 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.020430 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | -0.014951 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | 0.017412 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | -0.011814 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | 0.014473 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.010243 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.012058 |
| 1 1 3 1 | 17 43 1 1 | 95 43 | (+) 5723 | -0.008058 |
| 1 1 3 1 | 17 43 1 1 | 95 43 | (-) 5723 | 0.010029 |
| 1 1 3 1 | 5 45 1 1 | 83 45 | (-) 5979 | -0.009123 |
| 1 1 3 1 | 11 45 1 1 | 89 45 | (-) 5985 | -0.009538 |
| 1 1 3 1 | 17 46 1 2 | 95 102 | (-) 13629 | -0.009600 |
| 1 1 3 1 | 19 46 1 2 | 97 102 | (-) 13631 | 0.010707 |
| 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.014427 |
| 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.013851 |
| 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | -0.007173 |
| 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.008289 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | -0.010846 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | -0.007548 |
| 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | -0.008062 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.008125 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.006803 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | -0.011424 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | -0.008912 |
| 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.011982 |
| 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | -0.008970 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.013604 |
| 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | 0.008711 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.008158 |
| 4 2 1 1 | 7 16 1 2 | 7 47 | (+) 27647 | 0.006825 |
| 4 2 1 1 | 9 20 2 2 | 25 51 | (+) 28041 | -0.006970 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.007553 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | -0.015212 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.012263 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.018538 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | 0.015057 |
| 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | 0.012262 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.009957 |
| 3 2 2 1 | 15 17 1 2 | 47 48 | (+) 27781 | 0.007916 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.006502 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.012708 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.011058 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | 0.014643 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.006898 |
| 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.008431 |
| 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | 0.007779 |
| 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | -0.006669 |
| 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.008634 |
| 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.006527 |
| 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | 0.011035 |
| 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | -0.008771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.197366
Printed all double excitations greater than 0.006471
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= 0.373530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299465 8.148849
2 0.370589 10.084232
3 0.373525 10.164128
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.376082631216647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3548 %
Double Excitation Contribution (+/-): 0.6957 % / 1.9495 %
||T1||/||T2|| : 6.0666
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 | | 0.771358 |
| 3 1 | 2 2 | 33 | | -0.538023 |
| 3 1 | 4 2 | 35 | | 0.207629 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.036020 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.035682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.197337
Printed all double excitations greater than 0.032528
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4763 %
Double Excitation Contribution (+/-): 0.6727 % / 1.8509 %
||T1||/||T2|| : 6.2149
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 | | 0.577508 |
| 1 3 | 3 1 | 81 | | -0.484557 |
| 1 3 | 7 1 | 85 | | -0.213553 |
| 3 1 | 1 2 | 32 | | -0.318195 |
| 3 1 | 2 2 | 33 | | -0.388205 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.009113 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.007875 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.010948 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.010080 |
| 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.007048 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.006438 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.013150 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.009328 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.007790 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.011421 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.010948 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.008623 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.010093 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.007015 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.006453 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.018147 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.017433 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.008981 |
| 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.008282 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.010566 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.008508 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.013194 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.010897 |
| 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.009048 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.007478 |
| 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | -0.007482 |
| 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | 0.007977 |
| 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.007537 |
| 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.015641 |
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.012053 |
| 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | 0.019961 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.015038 |
| 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | 0.014174 |
| 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | 0.010750 |
| 3 1 1 1 | 28 47 1 2 | 28 103 | (-) 13696 | 0.007884 |
| 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.007824 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.016705 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.013519 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | 0.022199 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.017764 |
| 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | 0.016619 |
| 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | 0.013240 |
| 3 1 1 1 | 28 47 2 2 | 59 103 | (-) 13727 | 0.009515 |
| 3 1 1 1 | 10 49 2 2 | 41 105 | (-) 13977 | 0.013077 |
| 3 1 1 1 | 12 49 2 2 | 43 105 | (-) 13979 | -0.015893 |
| 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.019034 |
| 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | -0.016634 |
| 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | 0.008841 |
| 3 1 1 1 | 30 49 2 2 | 61 105 | (-) 13997 | -0.007865 |
| 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | -0.014234 |
| 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | -0.010899 |
| 3 1 1 1 | 5 50 1 2 | 5 106 | (-) 14075 | -0.007603 |
| 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.008001 |
| 3 1 1 1 | 29 53 1 2 | 29 109 | (+) 14501 | -0.007086 |
| 3 1 1 1 | 29 53 1 2 | 29 109 | (-) 14501 | 0.006509 |
| 3 1 1 1 | 2 53 2 2 | 33 109 | (-) 14505 | 0.006501 |
| 3 1 1 1 | 23 55 1 2 | 23 111 | (-) 14763 | -0.006892 |
| 4 1 2 1 | 15 45 1 1 | 77 45 | (-) 5973 | -0.006631 |
| 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.006380 |
| 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.017209 |
| 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | -0.012344 |
| 4 1 2 1 | 11 54 1 2 | 73 110 | (-) 14679 | -0.006815 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.009223 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.010579 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.015065 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.015275 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.007695 |
| 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | -0.006922 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.012834 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.014301 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.010074 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.009707 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.008659 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.008095 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.013327 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.010244 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.010862 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | 0.006949 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | -0.009234 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.007475 |
| 1 1 3 1 | 1 45 1 1 | 79 45 | (-) 5975 | 0.006986 |
| 1 1 3 1 | 5 45 1 1 | 83 45 | (-) 5979 | 0.007593 |
| 1 1 3 1 | 11 45 1 1 | 89 45 | (-) 5985 | 0.006717 |
| 1 1 3 1 | 17 46 1 2 | 95 102 | (-) 13629 | -0.016101 |
| 1 1 3 1 | 18 46 1 2 | 96 102 | (-) 13630 | 0.007202 |
| 1 1 3 1 | 19 46 1 2 | 97 102 | (-) 13631 | 0.019013 |
| 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.023502 |
| 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.020999 |
| 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | -0.010870 |
| 1 1 3 1 | 37 46 1 2 | 115 102 | (-) 13649 | 0.009479 |
| 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | -0.006609 |
| 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.012912 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.009487 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | -0.016876 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | -0.011770 |
| 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | -0.012522 |
| 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | -0.008920 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.013350 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.010636 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | -0.018196 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | -0.014015 |
| 1 1 3 1 | 48 54 1 2 | 126 110 | (-) 14732 | -0.006790 |
| 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.018772 |
| 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | -0.014773 |
| 1 2 3 2 | 27 12 1 1 | 105 124 | (+) 16587 | -0.009536 |
| 1 2 3 2 | 29 12 1 1 | 107 124 | (+) 16589 | 0.007755 |
| 1 2 3 2 | 13 16 1 1 | 91 128 | (+) 17109 | 0.008336 |
| 1 2 3 2 | 15 16 1 1 | 93 128 | (+) 17111 | -0.006836 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | -0.008967 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.009513 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.007670 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.011573 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.009398 |
| 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | -0.007625 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | 0.008370 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.007277 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.009668 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.010594 |
| 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.012944 |
| 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | -0.009799 |
| 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | 0.008950 |
| 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | -0.007269 |
| 4 1 1 2 | 15 45 1 1 | 15 107 | (+) 33295 | 0.006651 |
| 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.006400 |
| 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | -0.008024 |
| 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | 0.011934 |
| 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | -0.010327 |
| 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.013268 |
| 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.010189 |
| 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | 0.016941 |
| 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | -0.013639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.197460
Printed all double excitations greater than 0.006354
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3830 %
Double Excitation Contribution (+/-): 0.7258 % / 1.8912 %
||T1||/||T2|| : 6.1001
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 | | 0.375685 |
| 1 3 | 3 1 | 81 | | -0.310835 |
| 3 1 | 1 2 | 32 | | 0.481798 |
| 3 1 | 2 2 | 33 | | 0.620668 |
| 3 1 | 4 2 | 35 | | -0.252399 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.006931 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.007343 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.006950 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.013837 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.011975 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.016579 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.015324 |
| 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.010606 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.009753 |
| 3 1 1 1 | 24 42 1 1 | 24 42 | (-) 5518 | 0.008458 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.006589 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.020268 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.014601 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.010486 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.012036 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.017155 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.016981 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.013845 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.015444 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.008891 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.010725 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.008102 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.009790 |
| 3 1 1 1 | 24 42 2 1 | 55 42 | (+) 5549 | -0.006836 |
| 3 1 1 1 | 24 42 2 1 | 55 42 | (-) 5549 | 0.008498 |
| 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.007495 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.027288 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.027609 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.014288 |
| 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | 0.013199 |
| 3 1 1 1 | 22 43 1 1 | 22 43 | (-) 5650 | 0.006583 |
| 3 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | -0.009444 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.008181 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.016860 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.013569 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.021107 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.017381 |
| 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.014568 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.011963 |
| 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | -0.008164 |
| 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | -0.007132 |
| 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.010183 |
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.007848 |
| 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | 0.012995 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.009792 |
| 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | 0.009226 |
| 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | 0.006998 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.010620 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.008788 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | 0.014279 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.011519 |
| 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | 0.010730 |
| 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | 0.008588 |
| 3 1 1 1 | 10 49 2 2 | 41 105 | (-) 13977 | 0.007084 |
| 3 1 1 1 | 12 49 2 2 | 43 105 | (-) 13979 | -0.007749 |
| 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.010889 |
| 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | -0.010934 |
| 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | -0.009039 |
| 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | -0.006956 |
| 4 1 2 1 | 2 43 1 1 | 64 43 | (-) 5692 | 0.009982 |
| 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.011143 |
| 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | -0.007042 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | -0.015508 |
| 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | 0.008308 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.017468 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.006672 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.023648 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.023283 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.011692 |
| 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | 0.010508 |
| 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | -0.007646 |
| 1 1 3 1 | 4 42 1 1 | 82 42 | (+) 5576 | 0.006532 |
| 1 1 3 1 | 4 42 1 1 | 82 42 | (-) 5576 | -0.008497 |
| 1 1 3 1 | 10 42 1 1 | 88 42 | (+) 5582 | -0.006982 |
| 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | 0.009067 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | -0.016920 |
| 1 1 3 1 | 54 42 1 1 | 132 42 | (-) 5626 | 0.009006 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.019622 |
| 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.009282 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | -0.015221 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.013553 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.013712 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | -0.013275 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.020429 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | -0.014949 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | 0.017411 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | -0.011813 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | 0.014472 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.010242 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.012057 |
| 1 1 3 1 | 17 43 1 1 | 95 43 | (+) 5723 | -0.008057 |
| 1 1 3 1 | 17 43 1 1 | 95 43 | (-) 5723 | 0.010028 |
| 1 1 3 1 | 5 45 1 1 | 83 45 | (-) 5979 | -0.009122 |
| 1 1 3 1 | 11 45 1 1 | 89 45 | (-) 5985 | -0.009537 |
| 1 1 3 1 | 17 46 1 2 | 95 102 | (-) 13629 | -0.009602 |
| 1 1 3 1 | 19 46 1 2 | 97 102 | (-) 13631 | 0.010710 |
| 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.014430 |
| 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.013854 |
| 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | -0.007175 |
| 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.008291 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | -0.010848 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | -0.007549 |
| 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | -0.008064 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.008127 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.006805 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | -0.011427 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | -0.008914 |
| 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.011985 |
| 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | -0.008973 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.013602 |
| 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | 0.008710 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.008157 |
| 4 2 1 1 | 7 16 1 2 | 7 47 | (+) 27647 | 0.006824 |
| 4 2 1 1 | 9 20 2 2 | 25 51 | (+) 28041 | -0.006969 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.007552 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | -0.015211 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.012262 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.018537 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | 0.015056 |
| 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | 0.012261 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.009957 |
| 3 2 2 1 | 15 17 1 2 | 47 48 | (+) 27781 | 0.007915 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.006501 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.012707 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.011057 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | 0.014641 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.006899 |
| 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.008433 |
| 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | 0.007781 |
| 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | -0.006670 |
| 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.008636 |
| 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.006529 |
| 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | 0.011038 |
| 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | -0.008773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.197366
Printed all double excitations greater than 0.006471
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= 0.370589
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299473 8.149064
2 0.370595 10.084397
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.379012691257159
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3578 %
Double Excitation Contribution (+/-): 0.6949 % / 1.9473 %
||T1||/||T2|| : 6.0702
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 | | 0.771375 |
| 3 1 | 2 2 | 33 | | -0.538031 |
| 3 1 | 4 2 | 35 | | 0.207628 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.035989 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.035665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.197340
Printed all double excitations greater than 0.032510
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4790 %
Double Excitation Contribution (+/-): 0.6719 % / 1.8491 %
||T1||/||T2|| : 6.2183
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 | | 0.577506 |
| 1 3 | 3 1 | 81 | | -0.484572 |
| 1 3 | 7 1 | 85 | | -0.213548 |
| 3 1 | 1 2 | 32 | | -0.318222 |
| 3 1 | 2 2 | 33 | | -0.388208 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.009104 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.007868 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.010940 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.010075 |
| 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.007045 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.006437 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.013135 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.009318 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.007783 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.011411 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.010940 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.008618 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.010087 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.007013 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.006452 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.018132 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.017423 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.008978 |
| 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.008280 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.010556 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.008501 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.013185 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.010892 |
| 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.009044 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.007477 |
| 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | -0.007479 |
| 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | 0.007975 |
| 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.007530 |
| 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.015628 |
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.012043 |
| 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | 0.019950 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.015031 |
| 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | 0.014170 |
| 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | 0.010749 |
| 3 1 1 1 | 28 47 1 2 | 28 103 | (-) 13696 | 0.007883 |
| 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.007815 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.016691 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.013510 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | 0.022189 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.017756 |
| 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | 0.016615 |
| 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | 0.013238 |
| 3 1 1 1 | 28 47 2 2 | 59 103 | (-) 13727 | 0.009515 |
| 3 1 1 1 | 10 49 2 2 | 41 105 | (-) 13977 | 0.013062 |
| 3 1 1 1 | 12 49 2 2 | 43 105 | (-) 13979 | -0.015878 |
| 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.019021 |
| 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | -0.016626 |
| 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | 0.008839 |
| 3 1 1 1 | 30 49 2 2 | 61 105 | (-) 13997 | -0.007863 |
| 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | -0.014231 |
| 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | -0.010898 |
| 3 1 1 1 | 5 50 1 2 | 5 106 | (-) 14075 | -0.007602 |
| 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.007994 |
| 3 1 1 1 | 29 53 1 2 | 29 109 | (+) 14501 | -0.007079 |
| 3 1 1 1 | 29 53 1 2 | 29 109 | (-) 14501 | 0.006503 |
| 3 1 1 1 | 2 53 2 2 | 33 109 | (-) 14505 | 0.006498 |
| 3 1 1 1 | 23 55 1 2 | 23 111 | (-) 14763 | -0.006890 |
| 4 1 2 1 | 15 45 1 1 | 77 45 | (-) 5973 | -0.006629 |
| 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.006381 |
| 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.017189 |
| 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | -0.012332 |
| 4 1 2 1 | 11 54 1 2 | 73 110 | (-) 14679 | -0.006813 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.009210 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.010564 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.015052 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.015266 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.007693 |
| 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | -0.006920 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.012817 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.014287 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.010064 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.009700 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.008651 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.008090 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.013317 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.010239 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.010856 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | 0.006947 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | -0.009230 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.007473 |
| 1 1 3 1 | 1 45 1 1 | 79 45 | (-) 5975 | 0.006980 |
| 1 1 3 1 | 5 45 1 1 | 83 45 | (-) 5979 | 0.007590 |
| 1 1 3 1 | 11 45 1 1 | 89 45 | (-) 5985 | 0.006716 |
| 1 1 3 1 | 17 46 1 2 | 95 102 | (-) 13629 | -0.016079 |
| 1 1 3 1 | 18 46 1 2 | 96 102 | (-) 13630 | 0.007194 |
| 1 1 3 1 | 19 46 1 2 | 97 102 | (-) 13631 | 0.018990 |
| 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.023481 |
| 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.020987 |
| 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | -0.010866 |
| 1 1 3 1 | 37 46 1 2 | 115 102 | (-) 13649 | 0.009477 |
| 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | -0.006607 |
| 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.012904 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.009481 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | -0.016868 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | -0.011766 |
| 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | -0.012519 |
| 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | -0.008919 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.013344 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.010630 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | -0.018186 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | -0.014010 |
| 1 1 3 1 | 48 54 1 2 | 126 110 | (-) 14732 | -0.006788 |
| 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.018758 |
| 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | -0.014763 |
| 1 2 3 2 | 27 12 1 1 | 105 124 | (+) 16587 | -0.009532 |
| 1 2 3 2 | 29 12 1 1 | 107 124 | (+) 16589 | 0.007752 |
| 1 2 3 2 | 13 16 1 1 | 91 128 | (+) 17109 | 0.008334 |
| 1 2 3 2 | 15 16 1 1 | 93 128 | (+) 17111 | -0.006834 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | -0.008961 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.009504 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.007663 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.011564 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.009392 |
| 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | -0.007622 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | 0.008360 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.007269 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.009660 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.010586 |
| 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.012937 |
| 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | -0.009795 |
| 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | 0.008949 |
| 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | -0.007267 |
| 4 1 1 2 | 15 45 1 1 | 15 107 | (+) 33295 | 0.006650 |
| 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.006394 |
| 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | -0.008018 |
| 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | 0.011930 |
| 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | -0.010323 |
| 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.013256 |
| 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.010182 |
| 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | 0.016930 |
| 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | -0.013631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.197463
Printed all double excitations greater than 0.006351
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.299473
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299465 8.148855
Converged root to diff. 0.000008 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.450142550128362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4178 %
Double Excitation Contribution (+/-): 0.6793 % / 1.9029 %
||T1||/||T2|| : 6.1422
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 | | 0.771698 |
| 3 1 | 2 2 | 33 | | -0.538120 |
| 3 1 | 4 2 | 35 | | 0.207636 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.035279 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.035297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.197401
Printed all double excitations greater than 0.032139
*******************************************************************************
--------------------------
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= 0.452546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4050479932 11.0219165668
2 0.4498788383 12.2418259181
3 0.4514790152 12.2853689449
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.344559493842596
@@ 4 2 -106.299728648712374
@@ 4 3 -106.298128471875145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1892 %
Double Excitation Contribution : 7.8108 %
||T1||/||T2|| : 3.4355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.944258 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | 0.056502 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | -0.064304 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.087113 |
| 4 1 1 1 | 1 32 2 1 | 17 32 | 20887 | -0.065042 |
| 4 1 1 1 | 4 32 2 1 | 20 32 | 20890 | -0.056451 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | -0.086581 |
| 2 1 3 1 | 17 31 1 1 | 80 31 | 20856 | -0.065042 |
| 2 1 3 1 | 20 31 1 1 | 83 31 | 20859 | -0.056451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.192030
Printed all double excitations greater than 0.055896
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7517 %
Double Excitation Contribution : 7.2483 %
||T1||/||T2|| : 3.5772
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 | | 0.542406 |
| 2 3 | 2 1 | 65 | | -0.362662 |
| 3 2 | 1 1 | 33 | | 0.542406 |
| 3 2 | 2 1 | 34 | | -0.362662 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.014188 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.020840 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.017794 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.012116 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.011476 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.022271 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.017242 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.028403 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.015033 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.016498 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.033275 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.027351 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.042326 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.035608 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.029847 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.025124 |
| 3 1 2 1 | 20 5 1 2 | 52 61 | 23648 | -0.018688 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.011237 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012299 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.022036 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.020758 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.016296 |
| 3 1 2 1 | 6 7 1 2 | 38 63 | 23822 | 0.011703 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.011548 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.020833 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.015461 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.025254 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | 0.031009 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | -0.015514 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.035197 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.010892 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.045569 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.041768 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.011422 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.015575 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.030287 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.024601 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.036863 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.030675 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.024590 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.020377 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | 23679 | -0.015660 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.019633 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | 0.022654 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.028362 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.025625 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.013115 |
| 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | 0.011580 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.018710 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.017702 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013294 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | 0.031009 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | -0.015514 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | -0.035197 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.010892 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.045569 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.016498 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.033275 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.027351 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.042326 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.035608 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.029847 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.025124 |
| 4 2 1 2 | 9 7 2 1 | 25 119 | 29073 | -0.018688 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.011237 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012299 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | -0.019633 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | 0.022654 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.028362 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.025625 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.013115 |
| 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | 0.011580 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.022271 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.017242 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.028403 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.022036 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.020758 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.016296 |
| 4 2 1 2 | 11 9 1 1 | 11 121 | 29247 | 0.011703 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.041768 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.011422 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.020840 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.017794 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | 0.012116 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.011548 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.014188 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.015033 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.015575 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.030287 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.024601 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.036863 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.030675 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.024590 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.020377 |
| 2 2 3 2 | 25 6 1 1 | 88 118 | 29042 | -0.015660 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.020833 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.015461 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.025254 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.018710 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.017702 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.013294 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.011476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.192615
Printed all double excitations greater than 0.010769
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8917 %
Double Excitation Contribution : 7.1083 %
||T1||/||T2|| : 3.6150
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 | | -0.546325 |
| 2 3 | 2 1 | 65 | | 0.359262 |
| 3 2 | 1 1 | 33 | | 0.546325 |
| 3 2 | 2 1 | 34 | | -0.359262 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.014265 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.020985 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.017911 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.012194 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.020320 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.016281 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.027404 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.015125 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.015601 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.032782 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.027238 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.042296 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.035730 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.029916 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.025228 |
| 3 1 2 1 | 20 5 1 2 | 52 61 | 23648 | -0.018768 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.011282 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012358 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.021478 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.020276 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.015974 |
| 3 1 2 1 | 6 7 1 2 | 38 63 | 23822 | 0.011466 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.011246 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.020320 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.015180 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.024843 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | 0.031278 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | -0.015635 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.035502 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.010944 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.045931 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.042068 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.011512 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.015601 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.030397 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.024718 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.037089 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.030898 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.024783 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.020545 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | 23679 | -0.015792 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.019522 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | 0.022523 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.028116 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.025346 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.012973 |
| 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | 0.011452 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.018527 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.017565 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013216 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.031278 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.015635 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.035502 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.010944 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.045931 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.015601 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.032782 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.027238 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.042296 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.035730 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.029916 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.025228 |
| 4 2 1 2 | 9 7 2 1 | 25 119 | 29073 | 0.018768 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.011282 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012358 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | 0.019522 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | -0.022523 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.028116 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.025346 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.012973 |
| 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.011452 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.020320 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.016281 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.027404 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.021478 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.020276 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.015974 |
| 4 2 1 2 | 11 9 1 1 | 11 121 | 29247 | -0.011466 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.042068 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.011512 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.020985 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.017911 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | -0.012194 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.011246 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.014265 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.015125 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.015601 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.030397 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.024718 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.037089 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.030898 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.024783 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.020545 |
| 2 2 3 2 | 25 6 1 1 | 88 118 | 29042 | 0.015792 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.020320 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.015180 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.024843 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.018527 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.017565 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.013216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.192761
Printed all double excitations greater than 0.010665
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= 0.451479
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405046 11.021875
2 0.449877 12.241783
3 0.451481 12.285416
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.298126739282566
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1892 %
Double Excitation Contribution : 7.8108 %
||T1||/||T2|| : 3.4355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.944258 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | 0.056502 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | -0.064304 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.087113 |
| 4 1 1 1 | 1 32 2 1 | 17 32 | 20887 | -0.065042 |
| 4 1 1 1 | 4 32 2 1 | 20 32 | 20890 | -0.056451 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | -0.086581 |
| 2 1 3 1 | 17 31 1 1 | 80 31 | 20856 | -0.065042 |
| 2 1 3 1 | 20 31 1 1 | 83 31 | 20859 | -0.056451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.192030
Printed all double excitations greater than 0.055896
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7517 %
Double Excitation Contribution : 7.2483 %
||T1||/||T2|| : 3.5772
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 | | 0.542406 |
| 2 3 | 2 1 | 65 | | -0.362662 |
| 3 2 | 1 1 | 33 | | 0.542406 |
| 3 2 | 2 1 | 34 | | -0.362662 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.014188 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.020840 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.017794 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.012116 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.011476 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.022271 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.017242 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.028403 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.015033 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.016498 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.033275 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.027351 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.042326 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.035608 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.029847 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.025124 |
| 3 1 2 1 | 20 5 1 2 | 52 61 | 23648 | -0.018688 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.011237 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012299 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.022036 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.020758 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.016296 |
| 3 1 2 1 | 6 7 1 2 | 38 63 | 23822 | 0.011703 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.011548 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.020833 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.015461 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.025254 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | 0.031009 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | -0.015514 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.035197 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.010892 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.045569 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.041768 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.011422 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.015575 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.030287 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.024601 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.036863 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.030675 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.024590 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.020377 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | 23679 | -0.015660 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.019633 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | 0.022654 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.028362 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.025625 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.013115 |
| 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | 0.011580 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.018710 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.017702 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013294 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | 0.031009 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | -0.015514 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | -0.035197 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.010892 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.045569 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.016498 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.033275 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.027351 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.042326 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.035608 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.029847 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.025124 |
| 4 2 1 2 | 9 7 2 1 | 25 119 | 29073 | -0.018688 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.011237 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012299 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | -0.019633 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | 0.022654 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.028362 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.025625 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.013115 |
| 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | 0.011580 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.022271 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.017242 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.028403 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.022036 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.020758 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.016296 |
| 4 2 1 2 | 11 9 1 1 | 11 121 | 29247 | 0.011703 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.041768 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.011422 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.020840 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.017794 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | 0.012116 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.011548 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.014188 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.015033 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.015575 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.030287 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.024601 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.036863 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.030675 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.024590 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.020377 |
| 2 2 3 2 | 25 6 1 1 | 88 118 | 29042 | -0.015660 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.020833 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.015461 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.025254 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.018710 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.017702 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.013294 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.011476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.192615
Printed all double excitations greater than 0.010769
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8942 %
Double Excitation Contribution : 7.1058 %
||T1||/||T2|| : 3.6156
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 | | -0.546341 |
| 2 3 | 2 1 | 65 | | 0.359250 |
| 3 2 | 1 1 | 33 | | 0.546341 |
| 3 2 | 2 1 | 34 | | -0.359250 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.014263 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.020984 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.017911 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.012196 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.020315 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.016277 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.027398 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.015125 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.015595 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.032773 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.027230 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.042292 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.035725 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.029916 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.025228 |
| 3 1 2 1 | 20 5 1 2 | 52 61 | 23648 | -0.018768 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.011284 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012359 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.021472 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.020273 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.015971 |
| 3 1 2 1 | 6 7 1 2 | 38 63 | 23822 | 0.011465 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.011242 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.020315 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.015176 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.024838 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | 0.031265 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | -0.015630 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.035487 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.010944 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.045915 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.042059 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.011513 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.015595 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.030389 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.024711 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.037084 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.030892 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.024784 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.020547 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | 23679 | -0.015793 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.019515 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | 0.022516 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.028108 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.025339 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.012970 |
| 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | 0.011449 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.018524 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.017563 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013215 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.031265 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.015630 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.035487 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.010944 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.045915 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.015595 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.032773 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.027230 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.042292 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.035725 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.029916 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.025228 |
| 4 2 1 2 | 9 7 2 1 | 25 119 | 29073 | 0.018768 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.011284 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012359 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | 0.019515 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | -0.022516 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.028108 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.025339 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.012970 |
| 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.011449 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.020315 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.016277 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.027398 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.021472 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.020273 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.015971 |
| 4 2 1 2 | 11 9 1 1 | 11 121 | 29247 | -0.011465 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.042059 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.011513 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.020984 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.017911 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | -0.012196 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.011242 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.014263 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.015125 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.015595 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.030389 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.024711 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.037084 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.030892 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.024784 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.020547 |
| 2 2 3 2 | 25 6 1 1 | 88 118 | 29042 | 0.015793 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.020315 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.015176 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.024838 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.018524 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.017563 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.013215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.192763
Printed all double excitations greater than 0.010663
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= 0.449877
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405052 11.022027
2 0.449882 12.241912
Converged root to diff. -0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.299725471257062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1959 %
Double Excitation Contribution : 7.8041 %
||T1||/||T2|| : 3.4371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.944296 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | 0.056451 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | -0.064252 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.087057 |
| 4 1 1 1 | 1 32 2 1 | 17 32 | 20887 | -0.065009 |
| 4 1 1 1 | 4 32 2 1 | 20 32 | 20890 | -0.056430 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | -0.086549 |
| 2 1 3 1 | 17 31 1 1 | 80 31 | 20856 | -0.065009 |
| 2 1 3 1 | 20 31 1 1 | 83 31 | 20859 | -0.056430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.192037
Printed all double excitations greater than 0.055872
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7576 %
Double Excitation Contribution : 7.2424 %
||T1||/||T2|| : 3.5788
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 | | 0.542440 |
| 2 3 | 2 1 | 65 | | -0.362651 |
| 3 2 | 1 1 | 33 | | 0.542440 |
| 3 2 | 2 1 | 34 | | -0.362651 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.014183 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.020835 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.017791 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.012118 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.011471 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.022259 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.017232 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.028390 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.015030 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.016487 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.033256 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.027335 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.042308 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.035595 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.029842 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.025123 |
| 3 1 2 1 | 20 5 1 2 | 52 61 | 23648 | -0.018688 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.011238 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012301 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.022028 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.020752 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.016293 |
| 3 1 2 1 | 6 7 1 2 | 38 63 | 23822 | 0.011702 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.011541 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.020821 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.015453 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.025243 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | 0.030977 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | -0.015500 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.035163 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.010887 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.045535 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.041748 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.011421 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.015564 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.030268 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.024586 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.036847 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.030663 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.024586 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.020376 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | 23679 | -0.015659 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.019617 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | 0.022637 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.028344 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.025612 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.013110 |
| 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | 0.011576 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.018703 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.017696 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013291 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | 0.030977 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | -0.015500 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | -0.035163 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.010887 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.045535 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.016487 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.033256 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.027335 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.042308 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.035595 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.029842 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.025123 |
| 4 2 1 2 | 9 7 2 1 | 25 119 | 29073 | -0.018688 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.011238 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012301 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | -0.019617 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | 0.022637 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.028344 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.025612 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.013110 |
| 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | 0.011576 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.022259 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.017232 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.028390 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.022028 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.020752 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.016293 |
| 4 2 1 2 | 11 9 1 1 | 11 121 | 29247 | 0.011702 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.041748 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.011421 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.020835 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.017791 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | 0.012118 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.011541 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.014183 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.015030 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.015564 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.030268 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.024586 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.036847 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.030663 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.024586 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.020376 |
| 2 2 3 2 | 25 6 1 1 | 88 118 | 29042 | -0.015659 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.020821 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.015453 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.025243 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.018703 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.017696 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.013291 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.011471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.192622
Printed all double excitations greater than 0.010765
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.405052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405065 11.022389
Converged root to diff. -0.000013 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.344542147642471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3060 %
Double Excitation Contribution : 7.6940 %
||T1||/||T2|| : 3.4637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.944866 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | 0.055479 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | -0.063228 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.086016 |
| 4 1 1 1 | 1 32 2 1 | 17 32 | 20887 | -0.064458 |
| 4 1 1 1 | 4 32 2 1 | 20 32 | 20890 | -0.056126 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | -0.086019 |
| 2 1 3 1 | 17 31 1 1 | 80 31 | 20856 | -0.064458 |
| 2 1 3 1 | 20 31 1 1 | 83 31 | 20859 | -0.056126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.192152
Printed all double excitations greater than 0.055476
*******************************************************************************
--------------------------
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= 0.452110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4052823143 11.0282927684
2 0.4469390329 12.1618297431
3 0.4511294435 12.2758566161
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.344325172739374
@@ 4 2 -106.302668454142989
@@ 4 3 -106.298478043536505
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1360 %
Double Excitation Contribution (+/-): 0.8097 % / 2.0544 %
||T1||/||T2|| : 5.8237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.969483 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.044682 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | 0.044392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.197115
Printed all double excitations greater than 0.033847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4039 %
Double Excitation Contribution (+/-): 0.8058 % / 1.7903 %
||T1||/||T2|| : 6.1254
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 | | 0.539837 |
| 2 3 | 2 1 | 65 | | -0.382228 |
| 3 2 | 1 1 | 33 | | 0.539837 |
| 3 2 | 2 1 | 34 | | -0.382228 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | -0.007038 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.009092 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.010352 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.007804 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.008847 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.010637 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.008610 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.014459 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.007466 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.007650 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.016107 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.013396 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.020851 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.017630 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.014805 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012490 |
| 3 1 2 1 | 20 5 1 2 | 52 61 | (-) 23648 | 0.009295 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.011463 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.010802 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008567 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009160 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.007336 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008581 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012505 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.014784 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.015445 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | -0.007332 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | 0.007713 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | -0.016643 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.017529 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.021139 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.022645 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.018792 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.020738 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.006738 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009070 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.014294 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.009576 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.011886 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.014945 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.017994 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.013276 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.015115 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.010290 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.012133 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.008612 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010096 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | (+) 23679 | -0.006769 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | (-) 23679 | 0.007767 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | -0.009682 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.010402 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | (+) 23757 | 0.011118 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | (-) 23757 | -0.011992 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.013731 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.014926 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.012077 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.013459 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.006893 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.008124 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.009565 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.007529 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.009073 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006913 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | 0.014784 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | -0.015445 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | -0.007332 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | 0.007713 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | -0.016643 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | 0.017529 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.021139 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.022645 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.007650 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.016107 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.013396 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.020851 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.017630 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.014805 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.012490 |
| 4 2 1 2 | 9 7 2 1 | 25 119 | (-) 29073 | 0.009295 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | -0.009682 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | 0.010402 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | (+) 29151 | 0.011118 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | (-) 29151 | -0.011992 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.013731 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.014926 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.012077 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.013459 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.006893 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.010637 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.008610 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.014459 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.011463 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.010802 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.008567 |
| 4 2 1 2 | 1 27 2 1 | 17 139 | (+) 30945 | 0.006769 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.018792 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.020738 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.009092 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.010352 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.007804 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.008847 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009070 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.009576 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.014945 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.008581 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.008612 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.007038 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.007466 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.006738 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.014294 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.011886 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.017994 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.015115 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.012133 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.010096 |
| 2 2 3 2 | 25 6 1 1 | 88 118 | (-) 29042 | 0.007767 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.009160 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.007336 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.012505 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.009565 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.009073 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.006913 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.013276 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.008124 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.010290 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | -0.007529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.197387
Printed all double excitations greater than 0.006445
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2983 %
Double Excitation Contribution (+/-): 0.8405 % / 1.8612 %
||T1||/||T2|| : 6.0011
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 | | -0.557416 |
| 2 3 | 2 1 | 65 | | 0.369190 |
| 3 2 | 1 1 | 33 | | 0.557416 |
| 3 2 | 2 1 | 34 | | -0.369190 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | -0.007288 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.009406 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.010707 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.008065 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.009141 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011211 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.008744 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.014400 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.007720 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.008441 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.017058 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.014037 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.021744 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.018312 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.015359 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012935 |
| 3 1 2 1 | 20 5 1 2 | 52 61 | (-) 23648 | 0.009623 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.011251 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.010605 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008350 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009056 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.007176 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008746 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012236 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.015345 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.015990 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | -0.007615 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | 0.007993 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | -0.017269 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.018142 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.021920 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.023445 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.019456 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.021461 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.007031 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009736 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.014879 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.010166 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.012359 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.015804 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.018643 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.014000 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.015647 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.010832 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.012510 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009054 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010408 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | (+) 23679 | -0.007140 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | (-) 23679 | 0.008005 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | -0.009441 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.010079 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | (+) 23757 | 0.010840 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | (-) 23757 | -0.011620 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.013347 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.014467 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.011689 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.013030 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.006668 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.008187 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.009245 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.007675 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.008774 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006640 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.015345 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.015990 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | 0.007615 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.007993 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.017269 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.018142 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.021920 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.023445 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.008441 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.017058 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.014037 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.021744 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.018312 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.015359 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.012935 |
| 4 2 1 2 | 9 7 2 1 | 25 119 | (-) 29073 | -0.009623 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | 0.009441 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | -0.010079 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | (+) 29151 | -0.010840 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | (-) 29151 | 0.011620 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.013347 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.014467 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.011689 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.013030 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.006668 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.011211 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.008744 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.014400 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.011251 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.010605 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008350 |
| 4 2 1 2 | 1 27 2 1 | 17 139 | (+) 30945 | -0.007140 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.019456 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.021461 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.009406 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.010707 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.008065 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.009141 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.009736 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.010166 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.015804 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008746 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009054 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.007288 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007720 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.007031 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.014879 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.012359 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.018643 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.015647 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.012510 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.010408 |
| 2 2 3 2 | 25 6 1 1 | 88 118 | (-) 29042 | -0.008005 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.009056 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.007176 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.012236 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.009245 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.008774 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006640 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.014000 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.008187 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.010832 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.007675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.197280
Printed all double excitations greater than 0.006575
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= 0.451129
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405273 11.028032
2 0.446931 12.161614
3 0.451131 12.275888
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.298476891202981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1360 %
Double Excitation Contribution (+/-): 0.8097 % / 2.0544 %
||T1||/||T2|| : 5.8237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.969483 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.044682 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | 0.044392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.197115
Printed all double excitations greater than 0.033847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4039 %
Double Excitation Contribution (+/-): 0.8058 % / 1.7903 %
||T1||/||T2|| : 6.1254
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 | | 0.539837 |
| 2 3 | 2 1 | 65 | | -0.382228 |
| 3 2 | 1 1 | 33 | | 0.539837 |
| 3 2 | 2 1 | 34 | | -0.382228 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | -0.007038 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.009092 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.010352 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.007804 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.008847 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.010637 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.008610 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.014459 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.007466 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.007650 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.016107 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.013396 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.020851 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.017630 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.014805 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012490 |
| 3 1 2 1 | 20 5 1 2 | 52 61 | (-) 23648 | 0.009295 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.011463 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.010802 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008567 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009160 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.007336 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008581 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012505 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.014784 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.015445 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | -0.007332 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | 0.007713 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | -0.016643 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.017529 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.021139 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.022645 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.018792 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.020738 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.006738 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009070 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.014294 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.009576 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.011886 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.014945 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.017994 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.013276 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.015115 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.010290 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.012133 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.008612 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010096 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | (+) 23679 | -0.006769 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | (-) 23679 | 0.007767 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | -0.009682 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.010402 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | (+) 23757 | 0.011118 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | (-) 23757 | -0.011992 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.013731 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.014926 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.012077 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.013459 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.006893 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.008124 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.009565 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.007529 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.009073 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006913 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | 0.014784 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | -0.015445 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | -0.007332 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | 0.007713 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | -0.016643 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | 0.017529 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.021139 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.022645 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.007650 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.016107 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.013396 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.020851 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.017630 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.014805 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.012490 |
| 4 2 1 2 | 9 7 2 1 | 25 119 | (-) 29073 | 0.009295 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | -0.009682 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | 0.010402 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | (+) 29151 | 0.011118 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | (-) 29151 | -0.011992 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.013731 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.014926 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.012077 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.013459 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.006893 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.010637 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.008610 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.014459 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.011463 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.010802 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.008567 |
| 4 2 1 2 | 1 27 2 1 | 17 139 | (+) 30945 | 0.006769 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.018792 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.020738 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.009092 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.010352 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.007804 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.008847 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009070 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.009576 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.014945 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.008581 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.008612 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.007038 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.007466 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.006738 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.014294 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.011886 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.017994 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.015115 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.012133 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.010096 |
| 2 2 3 2 | 25 6 1 1 | 88 118 | (-) 29042 | 0.007767 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.009160 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.007336 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.012505 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.009565 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.009073 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.006913 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.013276 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.008124 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.010290 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | -0.007529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.197387
Printed all double excitations greater than 0.006445
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2993 %
Double Excitation Contribution (+/-): 0.8402 % / 1.8605 %
||T1||/||T2|| : 6.0023
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 | | -0.557443 |
| 2 3 | 2 1 | 65 | | 0.369150 |
| 3 2 | 1 1 | 33 | | 0.557443 |
| 3 2 | 2 1 | 34 | | -0.369150 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | -0.007286 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.009402 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.010704 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.008063 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.009140 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011208 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.008739 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.014396 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.007718 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.008442 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.017056 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.014033 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.021739 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.018308 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.015359 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012936 |
| 3 1 2 1 | 20 5 1 2 | 52 61 | (-) 23648 | 0.009624 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.011250 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.010603 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008348 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009052 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.007173 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008742 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012232 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.015339 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.015982 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | -0.007612 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | 0.007991 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | -0.017263 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.018133 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.021914 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.023437 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.019451 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.021456 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.007030 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009736 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.014876 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.010166 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.012357 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.015802 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.018639 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.013999 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.015645 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.010830 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.012509 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009052 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010407 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | (+) 23679 | -0.007139 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | (-) 23679 | 0.008004 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | -0.009438 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.010074 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | (+) 23757 | 0.010837 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | (-) 23757 | -0.011615 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.013343 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.014462 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.011685 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.013026 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.006666 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.008186 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.009242 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.007674 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.008771 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006637 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.015339 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.015982 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | 0.007612 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.007991 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.017263 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.018133 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.021914 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.023437 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.008442 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.017056 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.014033 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.021739 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.018308 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.015359 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.012936 |
| 4 2 1 2 | 9 7 2 1 | 25 119 | (-) 29073 | -0.009624 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | 0.009438 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | -0.010074 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | (+) 29151 | -0.010837 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | (-) 29151 | 0.011615 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.013343 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.014462 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.011685 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.013026 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.006666 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.011208 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.008739 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.014396 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.011250 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.010603 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008348 |
| 4 2 1 2 | 1 27 2 1 | 17 139 | (+) 30945 | -0.007139 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.019451 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.021456 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.009402 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.010704 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.008063 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.009140 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.009736 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.010166 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.015802 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008742 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009052 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.007286 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007718 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.007030 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.014876 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.012357 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.018639 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.015645 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.012509 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.010407 |
| 2 2 3 2 | 25 6 1 1 | 88 118 | (-) 29042 | -0.008004 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.009052 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.007173 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.012232 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.009242 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.008771 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006637 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.013999 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.008186 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.010830 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.007674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.197281
Printed all double excitations greater than 0.006574
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= 0.446931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405288 11.028442
2 0.446947 12.162042
Converged root to diff. -0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.302660669048009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1410 %
Double Excitation Contribution (+/-): 0.8082 % / 2.0508 %
||T1||/||T2|| : 5.8290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.969514 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.044620 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | 0.044354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.197120
Printed all double excitations greater than 0.033817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4088 %
Double Excitation Contribution (+/-): 0.8040 % / 1.7872 %
||T1||/||T2|| : 6.1313
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 | | 0.539870 |
| 2 3 | 2 1 | 65 | | -0.382218 |
| 3 2 | 1 1 | 33 | | 0.539870 |
| 3 2 | 2 1 | 34 | | -0.382218 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | -0.007034 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.009088 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.010348 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.007802 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.008844 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.010625 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.008601 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.014445 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.007464 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.007637 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.016082 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.013378 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.020835 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.017619 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.014799 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012487 |
| 3 1 2 1 | 20 5 1 2 | 52 61 | (-) 23648 | 0.009294 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.011456 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.010799 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008565 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009149 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.007328 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008571 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012494 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.014750 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.015411 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | -0.007319 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | 0.007699 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | -0.016607 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.017493 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.021103 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.022608 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.018772 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.020717 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.006727 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009056 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.014273 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.009560 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.011869 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.014929 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.017976 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.013264 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.015102 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.010285 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.012128 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.008611 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010094 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | (+) 23679 | -0.006769 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | (-) 23679 | 0.007766 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | -0.009667 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.010383 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | (+) 23757 | 0.011101 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | (-) 23757 | -0.011971 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.013714 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.014906 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.012065 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.013447 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.006890 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.008117 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.009558 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.007524 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.009068 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006910 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | 0.014750 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | -0.015411 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | -0.007319 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | 0.007699 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | -0.016607 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | 0.017493 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.021103 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.022608 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.007637 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.016082 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.013378 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.020835 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.017619 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.014799 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.012487 |
| 4 2 1 2 | 9 7 2 1 | 25 119 | (-) 29073 | 0.009294 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | -0.009667 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | 0.010383 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | (+) 29151 | 0.011101 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | (-) 29151 | -0.011971 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.013714 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.014906 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.012065 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.013447 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.006890 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.010625 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.008601 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.014445 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.011456 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.010799 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.008565 |
| 4 2 1 2 | 1 27 2 1 | 17 139 | (+) 30945 | 0.006769 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.018772 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.020717 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.009088 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.010348 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.007802 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.008844 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009056 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.009560 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.014929 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.008571 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.008611 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.007034 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.007464 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.006727 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.014273 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.011869 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.017976 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.015102 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.012128 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.010094 |
| 2 2 3 2 | 25 6 1 1 | 88 118 | (-) 29042 | 0.007766 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.009149 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.007328 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.012494 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.009558 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.009068 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.006910 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.013264 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.008117 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.010285 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | -0.007524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.197392
Printed all double excitations greater than 0.006439
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.405288
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405293 11.028590
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.344314250243443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1815 %
Double Excitation Contribution (+/-): 0.7963 % / 2.0223 %
||T1||/||T2|| : 5.8719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.969719 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.044119 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | 0.044088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.197161
Printed all double excitations greater than 0.033577
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.4544367606
Total MP2 energy: -106.7436302766
Total CC2 energy: -106.7470262196
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1985012 | 5.40149 | 43565.981 | 92.66 |
| ^1A1 | 2 | 0.2753675 | 7.49313 | 60436.171 | 92.52 |
| ^1A1 | 3 | 0.3050465 | 8.30074 | 66949.966 | 92.46 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1953302 | 5.31520 | 42870.019 | 97.77 |
| ^3A1 | 2 | 0.2731648 | 7.43319 | 59952.754 | 97.36 |
| ^3A1 | 3 | 0.3039999 | 8.27226 | 66720.266 | 97.02 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2702625 | 7.35422 | 59315.767 | 92.66 |
| ^1B1 | 2 | 0.3392364 | 9.23109 | 74453.783 | 92.48 |
| ^1B1 | 3 | 0.3525564 | 9.59355 | 77377.175 | 93.21 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2693606 | 7.32967 | 59117.809 | 97.35 |
| ^3B1 | 2 | 0.3383542 | 9.20709 | 74260.158 | 97.22 |
| ^3B1 | 3 | 0.3499860 | 9.52360 | 76813.053 | 97.75 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2702625 | 7.35422 | 59315.767 | 92.66 |
| ^1B2 | 2 | 0.3392364 | 9.23109 | 74453.783 | 92.48 |
| ^1B2 | 3 | 0.3525564 | 9.59355 | 77377.175 | 93.21 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2693606 | 7.32967 | 59117.809 | 97.35 |
| ^3B2 | 2 | 0.3383542 | 9.20709 | 74260.158 | 97.22 |
| ^3B2 | 3 | 0.3499860 | 9.52360 | 76813.053 | 97.75 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3726792 | 10.14112 | 81793.622 | 92.70 |
| ^1A2 | 2 | 0.4218799 | 11.47994 | 92591.932 | 93.07 |
| ^1A2 | 3 | 0.4231664 | 11.51494 | 92874.283 | 93.19 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3730412 | 10.15097 | 81873.086 | 97.25 |
| ^3A2 | 2 | 0.4200757 | 11.43084 | 92195.960 | 97.43 |
| ^3A2 | 3 | 0.4229778 | 11.50981 | 92832.903 | 97.32 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.5485250028
2 ^1A1 -106.4716587618
3 ^1A1 -106.4419797284
1 ^3A1 -106.5516960403
2 ^3A1 -106.4738613703
3 ^3A1 -106.4430263178
1 ^1B1 -106.4767636961
2 ^1B1 -106.4077898226
3 ^1B1 -106.3944698640
1 ^3B1 -106.4776656578
2 ^3B1 -106.4086720388
3 ^3B1 -106.3970401953
1 ^1B2 -106.4767636961
2 ^1B2 -106.4077898226
3 ^1B2 -106.3944698640
1 ^3B2 -106.4776656578
2 ^3B2 -106.4086720388
3 ^3B2 -106.3970401953
1 ^1A2 -106.3743470519
2 ^1A2 -106.3251463311
3 ^1A2 -106.3238598468
1 ^3A2 -106.3739849893
2 ^3A2 -106.3269505143
3 ^3A2 -106.3240483854
Total SCF energy: -106.4544367606
Total RSTAR energy: -106.7470262196
Total CCSD energy: -106.7406711581
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2288454 | 6.22720 | 50225.754 | 95.48 |
| ^1A1 | 2 | 0.3096828 | 8.42690 | 67967.512 | 95.54 |
| ^1A1 | 3 | 0.3448825 | 9.38473 | 75692.964 | 95.73 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2185367 | 5.94669 | 47963.272 | 98.61 |
| ^3A1 | 2 | 0.3043166 | 8.28088 | 66789.782 | 98.54 |
| ^3A1 | 3 | 0.3433134 | 9.34203 | 75348.575 | 98.48 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3021879 | 8.22295 | 66322.574 | 95.65 |
| ^1B1 | 2 | 0.3741601 | 10.18141 | 82118.654 | 95.69 |
| ^1B1 | 3 | 0.3780013 | 10.28594 | 82961.696 | 95.51 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3000461 | 8.16467 | 65852.511 | 98.55 |
| ^3B1 | 2 | 0.3708518 | 10.09139 | 81392.572 | 98.60 |
| ^3B1 | 3 | 0.3740733 | 10.17905 | 82099.601 | 98.53 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3021879 | 8.22295 | 66322.574 | 95.65 |
| ^1B2 | 2 | 0.3741601 | 10.18141 | 82118.654 | 95.69 |
| ^1B2 | 3 | 0.3780013 | 10.28594 | 82961.696 | 95.51 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3000461 | 8.16467 | 65852.511 | 98.55 |
| ^3B2 | 2 | 0.3708518 | 10.09139 | 81392.572 | 98.60 |
| ^3B2 | 3 | 0.3740733 | 10.17905 | 82099.601 | 98.53 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4063434 | 11.05717 | 89182.062 | 95.63 |
| ^1A2 | 2 | 0.4509781 | 12.27174 | 98978.242 | 95.72 |
| ^1A2 | 3 | 0.4525459 | 12.31440 | 99322.340 | 95.88 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4064943 | 11.06127 | 89215.176 | 98.47 |
| ^3A2 | 2 | 0.4474656 | 12.17616 | 98207.344 | 98.61 |
| ^3A2 | 3 | 0.4521099 | 12.30254 | 99226.662 | 98.55 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.5118257826
2 ^1A1 -106.4309883829
3 ^1A1 -106.3957886363
1 ^3A1 -106.5221344108
2 ^3A1 -106.4363545178
3 ^3A1 -106.3973577860
1 ^1B1 -106.4384832724
2 ^1B1 -106.3665110359
3 ^1B1 -106.3626698547
1 ^3B1 -106.4406250381
2 ^3B1 -106.3698193116
3 ^3B1 -106.3665978495
1 ^1B2 -106.4384832724
2 ^1B2 -106.3665110359
3 ^1B2 -106.3626698547
1 ^3B2 -106.4406250381
2 ^3B2 -106.3698193116
3 ^3B2 -106.3665978495
1 ^1A2 -106.3343277823
2 ^1A2 -106.2896931010
3 ^1A2 -106.2881252730
1 ^3A2 -106.3341769032
2 ^3A2 -106.2932055700
3 ^3A2 -106.2885612167
Total SCF energy: -106.4544367606
Total RSTAR energy: -106.7406711581
Total CC3 energy: -106.7496074871
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2265123 | 6.16371 | 49713.703 | 92.09 |
| ^1A1 | 2 | 0.3080756 | 8.38316 | 67614.789 | 92.25 |
| ^1A1 | 3 | 0.3435785 | 9.34925 | 75406.769 | 92.46 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2191933 | 5.96455 | 48107.363 | 97.68 |
| ^3A1 | 2 | 0.3039574 | 8.27110 | 66710.936 | 97.38 |
| ^3A1 | 3 | 0.3422259 | 9.31244 | 75109.912 | 97.13 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3012203 | 8.19662 | 66110.208 | 92.52 |
| ^1B1 | 2 | 0.3731445 | 10.15378 | 81895.749 | 92.50 |
| ^1B1 | 3 | 0.3766299 | 10.24862 | 82660.707 | 92.46 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2994649 | 8.14886 | 65724.956 | 97.42 |
| ^3B1 | 2 | 0.3705948 | 10.08440 | 81336.155 | 97.48 |
| ^3B1 | 3 | 0.3735249 | 10.16413 | 81979.229 | 97.38 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3012203 | 8.19662 | 66110.208 | 92.52 |
| ^1B2 | 2 | 0.3731445 | 10.15378 | 81895.749 | 92.50 |
| ^1B2 | 3 | 0.3766299 | 10.24862 | 82660.707 | 92.46 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2994649 | 8.14886 | 65724.956 | 97.42 |
| ^3B2 | 2 | 0.3705948 | 10.08440 | 81336.155 | 97.48 |
| ^3B2 | 3 | 0.3735249 | 10.16413 | 81979.229 | 97.38 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4050653 | 11.02239 | 88901.565 | 92.31 |
| ^1A2 | 2 | 0.4498820 | 12.24191 | 98737.689 | 92.76 |
| ^1A2 | 3 | 0.4514807 | 12.28542 | 99088.570 | 92.89 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4052932 | 11.02859 | 88951.583 | 97.18 |
| ^3A2 | 2 | 0.4469468 | 12.16204 | 98093.487 | 97.41 |
| ^3A2 | 3 | 0.4511306 | 12.27589 | 99011.720 | 97.30 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.5230951892
2 ^1A1 -106.4415318390
3 ^1A1 -106.4060289618
1 ^3A1 -106.5304142118
2 ^3A1 -106.4456500951
3 ^3A1 -106.4073815441
1 ^1B1 -106.4483872140
2 ^1B1 -106.3764629945
3 ^1B1 -106.3729775899
1 ^3B1 -106.4501425501
2 ^3B1 -106.3790126913
3 ^3B1 -106.3760826312
1 ^1B2 -106.4483872140
2 ^1B2 -106.3764629945
3 ^1B2 -106.3729775899
1 ^3B2 -106.4501425501
2 ^3B2 -106.3790126913
3 ^3B2 -106.3760826312
1 ^1A2 -106.3445421476
2 ^1A2 -106.2997254713
3 ^1A2 -106.2981267393
1 ^3A2 -106.3443142502
2 ^3A2 -106.3026606690
3 ^3A2 -106.2984768912
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 24486.312 6181.463
Date and time (Linux) : Wed Jan 22 22:46:09 2020
Host name : nazare077.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 6 hours 48 minutes 13 seconds
Total wall time used in DALTON: 1 hour 43 minutes 4 seconds
Date and time (Linux) : Wed Jan 22 22:46:09 2020
Host name : nazare077.cluster
Reference in New Issue Copy Permalink