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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 22:16:34 2020
Host name : cribbar001
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.900
*******************************************************************
*********** 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 0.51242410 Isotope 1
3 : 0.00000000 0.00000000 -1.38757590 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 -1.3875759041
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5124240959
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 F z 6
Symmetry B1 ( 2)
3 Li x 1
4 F x 4
Symmetry B2 ( 3)
5 Li y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li F
------ ------
Li : 0.000000
F : 1.005437 0.000000
Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.005437
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 5.179675 0.000000 1.000000 0.000000
IC 5.179675 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 97569.64 MHz ( 3.254573 cm-1)
@ Nuclear repulsion energy : 14.210526315789 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 0.44908915 1.14147069 3.80753638
Time used in DERHAM is 0.12 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 5.08 seconds
Total CPU time used in HERMIT: 5.37 seconds
Total wall time used in HERMIT: 1.73 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
-26.383668 -2.703704 -1.484247 -0.632788 -0.179869
-0.104924
Huckel EWMO eigenvalues for symmetry : 2
-0.742387 -0.117613
Huckel EWMO eigenvalues for symmetry : 3
-0.742387 -0.117613
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 22:16:36 2020
Host name : cribbar001
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.13 seconds
WALL time used in FORMSUP is 0.60 seconds
@ 1 -106.491781289 2.37D+00 -1.06D+02 4 1 1 0
Virial theorem: -V/T = 1.958685
@ MULPOP Li 0.86; F -0.86;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.671890018 7.12D-01 -1.80D-01 4 1 1 0
Virial theorem: -V/T = 1.991518
@ MULPOP Li 0.58; F -0.58;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.695508801 2.56D-01 -2.36D-02 4 1 1 0
Virial theorem: -V/T = 1.980090
@ MULPOP Li 0.59; F -0.59;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.700274763 6.16D-02 -4.77D-03 4 1 1 0
Virial theorem: -V/T = 1.983942
@ MULPOP Li 0.55; F -0.55;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -106.701045887 1.65D-02 -7.71D-04 4 1 1 0
Virial theorem: -V/T = 1.983705
@ MULPOP Li 0.55; F -0.55;
-----------------------------------------------------------------------------
@ 6 -106.701118604 3.53D-03 -7.27D-05 4 1 1 0
Virial theorem: -V/T = 1.983739
@ MULPOP Li 0.55; F -0.55;
-----------------------------------------------------------------------------
@ 7 -106.701121526 6.83D-04 -2.92D-06 4 1 1 0
Virial theorem: -V/T = 1.983752
@ MULPOP Li 0.55; F -0.55;
-----------------------------------------------------------------------------
@ 8 -106.701121593 1.15D-04 -6.77D-08 4 1 1 0
Virial theorem: -V/T = 1.983752
@ MULPOP Li 0.55; F -0.55;
-----------------------------------------------------------------------------
@ 9 -106.701121596 2.19D-05 -2.19D-09 4 1 1 0
Virial theorem: -V/T = 1.983752
@ MULPOP Li 0.55; F -0.55;
-----------------------------------------------------------------------------
@ 10 -106.701121596 4.02D-06 -7.06D-11 4 1 1 0
Virial theorem: -V/T = 1.983752
@ MULPOP Li 0.55; F -0.55;
-----------------------------------------------------------------------------
@ 11 -106.701121596 6.27D-07 -1.96D-12 4 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -106.701121595703 6.27D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 12
Orbital occupations : 4 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.12906537 -2.44492425 -1.39805909 -0.51423767 0.00709360
0.04516612 0.06761427 0.13772294 0.17451153 0.19092820
0.21164959 0.34915331 0.43886240 0.44647529 0.47404618
0.50771873 0.57865782 0.74279164 0.88858144 0.99749242
1.01170820 1.02564595 1.20882989 1.26855860
2 B1 -0.56920970 0.03571544 0.12557024 0.19420101 0.33525996
0.46284547 0.50150128 0.56638539 0.71216772 0.97039726
1.15198863 1.26487827 1.37573585 1.37678898 1.44430094
1.62789286 2.00817161 2.64207411 3.33921546 4.23846532
4.81442474
3 B2 -0.56920970 0.03571544 0.12557024 0.19420101 0.33525996
0.46284547 0.50150128 0.56638539 0.71216772 0.97039726
1.15198863 1.26487827 1.37573585 1.37678898 1.44430094
1.62789286 2.00817161 2.64207411 3.33921546 4.23846532
4.81442474
4 A2 0.17451153 0.47404618 0.50771873 1.01170820 1.20882989
1.26855860 1.33263981 1.99961049 2.48473704 4.86818863
6.02493160 12.02404596 12.05636807 15.24349615 15.55917933
31.93457615
E(LUMO) : 0.00709360 au (symmetry 1)
- E(HOMO) : -0.51423767 au (symmetry 1)
------------------------------------------
gap : 0.52133127 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.873 1.041
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.701121595703
@ Nuclear repulsion: 14.210526315789
@ Electronic energy: -120.911647911492
@ Final gradient norm: 0.000000626657
Date and time (Linux) : Wed Jan 22 22:16:37 2020
Host name : cribbar001
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 0.0002 0.9680 0.1891 -0.0425 -0.0081 0.0268 -0.0460
2 Li :s 0.0004 0.0528 -0.2018 0.3307 -0.1025 0.0567 0.0619
3 Li :s 0.0012 -0.0036 -0.0500 -0.1365 -12.9396 12.4092 -37.7068
4 Li :s 0.0022 -0.0678 -0.0126 0.1057 22.3501 -27.6464 63.9676
5 Li :s -0.0001 0.0026 0.0003 -0.0048 -3.1334 3.0170 -6.1314
6 Li :pz 0.0001 0.0181 -0.0962 0.2038 0.0160 0.0075 -0.0235
7 Li :pz 0.0017 -0.1720 0.1567 -0.1437 -0.3659 -3.1041 -1.5827
8 Li :pz 0.0001 -0.0055 0.0035 -0.0321 -0.1160 -1.1731 -1.1429
9 Li :pz -0.0000 0.0010 -0.0007 0.0042 0.5127 1.4003 0.7239
10 Li :dxx -0.0001 -0.0004 0.0062 -0.0178 0.0374 0.0385 0.0870
11 Li :dyy -0.0001 -0.0004 0.0062 -0.0178 0.0374 0.0385 0.0870
12 Li :dzz 0.0001 -0.0076 -0.0052 0.0056 -0.0485 -0.4512 -0.1645
13 Li :dxx -0.0004 0.0048 0.0045 0.0224 -0.1054 0.5162 -0.1183
14 Li :dyy -0.0004 0.0048 0.0045 0.0224 -0.1054 0.5162 -0.1183
15 Li :dzz -0.0003 0.0099 0.0050 0.0491 0.0697 1.2506 0.2354
16 Li :dxx -0.0003 0.0095 0.0029 -0.0130 -2.4155 3.1738 -6.9760
17 Li :dyy -0.0003 0.0095 0.0029 -0.0130 -2.4155 3.1738 -6.9760
18 Li :dzz -0.0003 0.0099 0.0005 -0.0318 -2.4567 3.0116 -6.9855
19 Li :fxxz -0.0001 0.0128 -0.0126 0.0092 0.0214 0.1617 0.0723
20 Li :fyyz -0.0001 0.0128 -0.0126 0.0092 0.0214 0.1617 0.0723
21 Li :fzzz -0.0001 0.0098 -0.0149 0.0146 0.0007 0.0436 0.0019
22 Li :fxxz -0.0001 0.0129 -0.0127 0.0141 0.0487 0.3329 0.1860
23 Li :fyyz -0.0001 0.0129 -0.0127 0.0141 0.0487 0.3329 0.1860
24 Li :fzzz -0.0001 0.0135 -0.0131 0.0116 0.0539 0.3490 0.1993
25 Li :g500 0.0000 0.0002 0.0003 -0.0019 0.0070 0.0014 0.0124
26 Li :g500 0.0000 0.0003 0.0006 -0.0038 0.0141 0.0027 0.0248
27 Li :g500 0.0000 -0.0005 0.0006 -0.0065 -0.0035 -0.0811 -0.0182
28 Li :g500 0.0000 0.0002 0.0003 -0.0019 0.0070 0.0014 0.0124
29 Li :g500 0.0000 -0.0005 0.0006 -0.0065 -0.0035 -0.0811 -0.0182
30 Li :g500 0.0000 -0.0011 -0.0000 -0.0046 -0.0131 -0.0958 -0.0395
31 F :s 1.0018 -0.0042 0.0082 0.0014 -0.0005 0.0014 -0.0003
32 F :s 0.0083 0.1972 -0.9330 0.0227 0.0205 -0.0254 -0.0315
33 F :s 0.0004 -0.0071 0.0080 -0.0307 0.0054 -0.0176 -0.0019
34 F :s -0.0027 -0.0052 -0.0057 0.0017 0.0028 -0.0258 -0.0245
35 F :s -0.0050 0.0456 -0.0260 0.0543 0.3209 2.5435 1.3776
36 F :pz 0.0002 -0.1176 0.0066 -0.9871 0.0298 -0.0456 -0.0372
37 F :pz -0.0006 -0.0079 0.0057 -0.0317 0.0016 0.0848 0.0176
38 F :pz 0.0001 0.0300 -0.0037 0.1362 -0.0124 -0.3667 -0.0830
39 F :pz 0.0003 0.0075 0.0075 -0.0652 -0.0695 -0.5510 -0.3409
46 F :dxx 0.0002 -0.0049 0.0014 -0.0230 0.0031 -0.0239 -0.0049
47 F :dyy 0.0002 -0.0049 0.0014 -0.0230 0.0031 -0.0239 -0.0049
48 F :dzz 0.0001 0.0010 -0.0047 -0.0163 0.0052 0.0060 -0.0016
52 F :fxxz -0.0000 -0.0021 0.0020 -0.0143 0.0008 0.0285 0.0047
53 F :fyyz -0.0000 -0.0021 0.0020 -0.0143 0.0008 0.0285 0.0047
54 F :fzzz 0.0000 -0.0043 0.0031 -0.0174 0.0003 0.0283 0.0046
Orbital 8 9 10 11 12 13 14
1 Li :s 0.0300 -0.0000 0.0582 0.0032 0.0549 -0.1048 -0.2197
2 Li :s 0.0575 -0.0000 0.2337 0.1486 -0.0121 -0.3909 -0.3182
3 Li :s 22.5991 -0.0000 56.7823 28.7231 33.8170 65.6751 1.5543
4 Li :s -51.9777 -0.0000 -95.7985 -37.1104 -87.4116 -92.5522 17.7039
5 Li :s 3.6421 -0.0000 6.1398 2.3421 4.2008 4.4912 -0.7165
6 Li :pz -0.0066 -0.0000 -0.0465 -0.0267 0.0359 0.0630 0.0104
7 Li :pz -6.9006 -0.0000 0.5354 6.8470 -15.8733 11.8877 10.2580
8 Li :pz -2.5883 0.0000 0.1974 2.7878 -2.8922 1.9127 0.4818
9 Li :pz 1.0900 -0.0000 -0.0747 -0.8960 0.7253 -0.4627 -0.0785
10 Li :dxx -0.0519 0.4207 0.1111 -0.3547 0.0818 0.3272 -0.0593
11 Li :dyy -0.0519 -0.4207 0.1111 -0.3547 0.0818 0.3272 -0.0593
12 Li :dzz -0.6077 -0.0000 -0.2630 1.3710 -1.3753 1.4527 1.6791
13 Li :dxx 1.7873 -1.8882 -0.4943 0.0667 3.1136 -3.5424 -0.7500
14 Li :dyy 1.7873 1.8882 -0.4943 0.0667 3.1136 -3.5424 -0.7500
15 Li :dzz 1.1542 0.0000 1.3939 -3.9996 2.3956 -3.4286 -5.3188
16 Li :dxx 5.8486 0.9213 11.4389 3.8343 10.9259 11.5743 -2.7087
17 Li :dyy 5.8486 -0.9213 11.4389 3.8343 10.9259 11.5743 -2.7087
18 Li :dzz 6.5886 0.0000 10.5354 5.0358 11.5344 11.2123 -1.8881
19 Li :fxxz 0.3394 0.0124 0.0138 -0.4290 0.7280 -0.4137 0.0271
20 Li :fyyz 0.3394 -0.0124 0.0138 -0.4290 0.7280 -0.4137 0.0271
21 Li :fzzz 0.1080 0.0000 0.0117 -0.0702 0.2199 -0.0547 0.0544
22 Li :fxxz 0.7551 -0.0322 -0.1230 -0.7683 1.7681 -1.3892 -1.4568
23 Li :fyyz 0.7551 0.0322 -0.1230 -0.7683 1.7681 -1.3892 -1.4568
24 Li :fzzz 0.7503 0.0000 -0.0558 -0.9511 1.6966 -1.2239 -0.4346
25 Li :g500 -0.0474 0.1434 0.0502 -0.0725 -0.0412 0.1453 -0.0675
26 Li :g500 -0.0948 0.0000 0.1003 -0.1449 -0.0824 0.2906 -0.1349
27 Li :g500 -0.1107 0.1443 -0.0253 0.2152 -0.1952 0.4291 0.4331
28 Li :g500 -0.0474 -0.1434 0.0502 -0.0725 -0.0412 0.1453 -0.0675
29 Li :g500 -0.1107 -0.1443 -0.0253 0.2152 -0.1952 0.4291 0.4331
30 Li :g500 -0.0888 -0.0000 -0.0730 0.3260 -0.2122 0.3358 0.5533
31 F :s 0.0099 -0.0000 -0.0055 0.0082 0.0216 -0.0144 -0.0386
32 F :s 0.1129 -0.0000 -0.0269 -0.0478 -0.0655 0.0320 -0.1607
33 F :s -0.1137 -0.0000 0.0791 -0.1089 -0.2822 0.2181 0.5698
34 F :s -0.1361 -0.0000 0.1951 -0.2610 -0.5560 0.7435 2.2297
35 F :s 6.2516 0.0000 -1.4482 -4.6434 14.8780 -12.1295 -16.6886
36 F :pz -0.0153 0.0000 0.0517 -0.0988 -0.0766 -0.0295 -0.0510
37 F :pz 0.2133 -0.0000 0.0244 -0.1683 0.4339 -0.1367 0.1294
38 F :pz -0.9030 0.0000 -0.1065 0.7651 -1.8340 0.6085 -0.4664
39 F :pz -1.1922 -0.0000 0.1851 1.2691 -2.8734 2.3440 1.8754
40 F :dxx -0.0030 0.0003 0.0024 -0.0032 -0.0076 0.0050 0.0145
41 F :dyy -0.0030 -0.0003 0.0024 -0.0032 -0.0076 0.0050 0.0145
42 F :dzz -0.0039 -0.0000 0.0013 -0.0035 -0.0106 0.0076 0.0144
43 F :dxx -0.0097 0.0002 0.0062 -0.0076 -0.0237 0.0163 0.0422
44 F :dyy -0.0097 -0.0002 0.0062 -0.0076 -0.0237 0.0163 0.0422
45 F :dzz -0.0057 -0.0000 0.0056 -0.0083 -0.0142 0.0163 0.0451
46 F :dxx -0.1276 -0.0005 0.0916 -0.1075 -0.3345 0.2926 0.7793
47 F :dyy -0.1276 0.0005 0.0916 -0.1075 -0.3345 0.2926 0.7793
48 F :dzz -0.0493 0.0000 0.0902 -0.1612 -0.1785 0.2410 0.7925
52 F :fxxz 0.0714 -0.0003 0.0094 -0.0566 0.1450 -0.0403 0.0373
53 F :fyyz 0.0714 0.0003 0.0094 -0.0566 0.1450 -0.0403 0.0373
54 F :fzzz 0.0708 -0.0000 0.0107 -0.0553 0.1448 -0.0415 0.0397
56 F :g500 -0.0017 -0.0000 0.0017 -0.0021 -0.0042 0.0037 0.0112
57 F :g500 -0.0026 0.0001 0.0015 -0.0026 -0.0066 0.0041 0.0103
59 F :g500 -0.0026 -0.0001 0.0015 -0.0026 -0.0066 0.0041 0.0103
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.0973 0.0004 0.0331 -0.0095 0.0637 0.0030 0.0000
2 Li :px 0.0546 -0.1213 -0.2776 -0.3761 1.1701 -0.9842 -0.0000
3 Li :px -0.0152 0.7013 2.3016 1.1977 -2.4921 -0.0982 0.0000
4 Li :px 0.0023 -1.3788 -1.2282 -0.4802 0.8061 0.0331 -0.0000
5 Li :dxz -0.0329 0.0867 -0.1991 0.8929 0.4567 -0.8237 0.0000
6 Li :dxz 0.0221 -0.3055 1.0721 -3.9752 -2.6799 3.3233 -0.0000
7 Li :dxz -0.0173 0.1542 -0.6230 1.7760 0.6842 -0.8312 -0.0000
8 Li :fxxx -0.0070 0.0076 0.0217 0.0041 -0.0617 -0.0973 -0.0847
9 Li :fxyy -0.0070 0.0076 0.0217 0.0041 -0.0617 -0.0973 0.2540
10 Li :fxzz -0.0164 0.0210 0.0517 0.0586 -0.1183 0.1593 -0.0000
11 Li :fxxx -0.0078 -0.0323 -0.0959 -0.0316 0.2639 0.3011 0.2647
12 Li :fxyy -0.0078 -0.0323 -0.0959 -0.0316 0.2639 0.3011 -0.7942
13 Li :fxzz -0.0053 -0.0329 -0.0840 -0.1615 0.1871 -0.9616 -0.0000
14 Li :g500 -0.0016 0.0235 -0.0817 0.2943 0.1937 -0.3304 -0.0058
15 Li :g500 -0.0016 0.0235 -0.0817 0.2943 0.1937 -0.3304 0.0173
16 Li :g500 -0.0034 0.0275 -0.0716 0.2978 0.1695 -0.3735 0.0000
17 F :px -0.9041 0.0499 -0.1154 -0.1233 -0.2013 -0.0405 0.0000
18 F :px 0.0004 0.0184 0.0284 0.0875 -0.0533 0.3257 0.0000
19 F :px 0.0258 -0.0825 -0.1222 -0.3856 0.2301 -1.3747 -0.0000
20 F :px -0.0267 -0.0096 -0.1248 0.1572 0.1960 1.9106 0.0000
23 F :dxz 0.0218 0.0034 0.0173 0.0123 -0.0365 0.0614 -0.0000
27 F :fxxx -0.0034 0.0083 0.0112 0.0386 -0.0220 0.1313 0.0018
28 F :fxyy -0.0034 0.0083 0.0112 0.0386 -0.0220 0.1313 -0.0054
29 F :fxzz -0.0096 0.0091 0.0113 0.0384 -0.0260 0.1254 -0.0000
Orbital 8 9 10 11
1 Li :px 0.0879 0.3072 0.0165 0.0791
2 Li :px -1.6934 2.5727 -7.6361 -5.4082
3 Li :px 1.2509 1.9184 0.1233 0.1887
4 Li :px -0.3432 -0.5100 -0.0390 -0.0520
5 Li :dxz 1.8433 -0.6796 -2.3748 1.4108
6 Li :dxz -8.6746 4.7307 3.3912 -9.9492
7 Li :dxz 1.4662 -0.6069 -0.7069 0.9884
8 Li :fxxx 0.0169 0.1018 0.2075 0.3734
9 Li :fxyy 0.0169 0.1018 0.2075 0.3734
10 Li :fxzz 0.2011 0.2876 -0.4263 -0.7529
11 Li :fxxx -0.0052 -0.6640 0.6066 0.2857
12 Li :fxyy -0.0052 -0.6640 0.6066 0.2857
13 Li :fxzz -0.7306 -0.1950 -0.4631 0.1469
14 Li :g500 0.5970 -0.3195 -0.6406 0.7504
15 Li :g500 0.5970 -0.3195 -0.6406 0.7504
16 Li :g500 0.5881 -0.2347 -0.8182 0.7192
17 F :px 0.2589 -0.2450 -0.0977 -0.3349
18 F :px 0.3815 -0.0242 0.4550 0.2008
19 F :px -1.6399 0.1036 -2.0210 -1.0343
20 F :px 1.8169 -2.3443 7.8192 4.8139
21 F :dxz -0.0015 -0.0058 0.0094 0.0102
22 F :dxz -0.0043 0.0003 -0.0053 -0.0368
23 F :dxz -0.0045 0.0801 -0.1968 -0.4084
27 F :fxxx 0.1635 -0.0164 0.2056 0.1143
28 F :fxyy 0.1635 -0.0164 0.2056 0.1143
29 F :fxzz 0.1663 -0.0102 0.2046 0.1300
30 F :g500 -0.0004 -0.0036 0.0074 0.0110
31 F :g500 -0.0004 -0.0036 0.0074 0.0110
32 F :g500 -0.0004 -0.0038 0.0072 0.0114
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.0973 0.0004 0.0331 -0.0095 0.0637 0.0030 0.0000
2 Li :py 0.0546 -0.1213 -0.2776 -0.3761 1.1701 -0.9842 0.0000
3 Li :py -0.0152 0.7013 2.3016 1.1977 -2.4921 -0.0982 -0.0000
4 Li :py 0.0023 -1.3788 -1.2282 -0.4802 0.8061 0.0331 -0.0000
5 Li :dyz -0.0329 0.0867 -0.1991 0.8929 0.4567 -0.8237 0.0000
6 Li :dyz 0.0221 -0.3055 1.0721 -3.9752 -2.6799 3.3233 0.0000
7 Li :dyz -0.0173 0.1542 -0.6230 1.7760 0.6842 -0.8312 -0.0000
8 Li :fxxy -0.0070 0.0076 0.0217 0.0041 -0.0617 -0.0973 0.2540
9 Li :fyyy -0.0070 0.0076 0.0217 0.0041 -0.0617 -0.0973 -0.0847
10 Li :fyzz -0.0164 0.0210 0.0517 0.0586 -0.1183 0.1593 0.0000
11 Li :fxxy -0.0078 -0.0323 -0.0959 -0.0316 0.2639 0.3011 -0.7942
12 Li :fyyy -0.0078 -0.0323 -0.0959 -0.0316 0.2639 0.3011 0.2647
13 Li :fyzz -0.0053 -0.0329 -0.0840 -0.1615 0.1871 -0.9616 -0.0000
14 Li :g500 -0.0016 0.0235 -0.0817 0.2943 0.1937 -0.3304 0.0173
15 Li :g500 -0.0016 0.0235 -0.0817 0.2943 0.1937 -0.3304 -0.0058
16 Li :g500 -0.0034 0.0275 -0.0716 0.2978 0.1695 -0.3735 0.0000
17 F :py -0.9041 0.0499 -0.1154 -0.1233 -0.2013 -0.0405 0.0000
18 F :py 0.0004 0.0184 0.0284 0.0875 -0.0533 0.3257 -0.0000
19 F :py 0.0258 -0.0825 -0.1222 -0.3856 0.2301 -1.3747 -0.0000
20 F :py -0.0267 -0.0096 -0.1248 0.1572 0.1960 1.9106 -0.0000
23 F :dyz 0.0218 0.0034 0.0173 0.0123 -0.0365 0.0614 0.0000
27 F :fxxy -0.0034 0.0083 0.0112 0.0386 -0.0220 0.1313 -0.0054
28 F :fyyy -0.0034 0.0083 0.0112 0.0386 -0.0220 0.1313 0.0018
29 F :fyzz -0.0096 0.0091 0.0113 0.0384 -0.0260 0.1254 -0.0000
Orbital 8 9 10 11
1 Li :py 0.0879 0.3072 0.0165 0.0791
2 Li :py -1.6934 2.5727 -7.6361 -5.4082
3 Li :py 1.2509 1.9184 0.1233 0.1887
4 Li :py -0.3432 -0.5100 -0.0390 -0.0520
5 Li :dyz 1.8433 -0.6796 -2.3748 1.4108
6 Li :dyz -8.6746 4.7307 3.3912 -9.9492
7 Li :dyz 1.4662 -0.6069 -0.7069 0.9884
8 Li :fxxy 0.0169 0.1018 0.2075 0.3734
9 Li :fyyy 0.0169 0.1018 0.2075 0.3734
10 Li :fyzz 0.2011 0.2876 -0.4263 -0.7529
11 Li :fxxy -0.0052 -0.6640 0.6066 0.2857
12 Li :fyyy -0.0052 -0.6640 0.6066 0.2857
13 Li :fyzz -0.7306 -0.1950 -0.4631 0.1469
14 Li :g500 0.5970 -0.3195 -0.6406 0.7504
15 Li :g500 0.5970 -0.3195 -0.6406 0.7504
16 Li :g500 0.5881 -0.2347 -0.8182 0.7192
17 F :py 0.2589 -0.2450 -0.0977 -0.3349
18 F :py 0.3815 -0.0242 0.4550 0.2008
19 F :py -1.6399 0.1036 -2.0210 -1.0343
20 F :py 1.8169 -2.3443 7.8192 4.8139
21 F :dyz -0.0015 -0.0058 0.0094 0.0102
22 F :dyz -0.0043 0.0003 -0.0053 -0.0368
23 F :dyz -0.0045 0.0801 -0.1968 -0.4084
27 F :fxxy 0.1635 -0.0164 0.2056 0.1143
28 F :fyyy 0.1635 -0.0164 0.2056 0.1143
29 F :fyzz 0.1663 -0.0102 0.2046 0.1300
30 F :g500 -0.0004 -0.0036 0.0074 0.0110
31 F :g500 -0.0004 -0.0036 0.0074 0.0110
32 F :g500 -0.0004 -0.0038 0.0072 0.0114
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.8414 1.6971 0.8545 -3.0678 0.0537 -0.0000 0.0692
2 Li :dxy 3.7763 -7.8831 -3.8352 11.4709 -0.7723 0.0000 0.0414
3 Li :dxy -1.8426 1.6361 0.7528 -1.4283 0.0914 -0.0000 -0.0044
4 Li :fxyz -0.0248 -0.2065 0.4366 0.0334 -0.5373 -0.0000 1.5936
5 Li :fxyz 0.0644 0.6134 -1.1677 -0.0013 0.2411 0.0000 -1.0212
6 Li :g500 -0.2868 0.6000 0.2797 -1.0683 0.1939 -0.2887 0.0138
7 Li :g500 -0.2868 0.6000 0.2797 -1.0683 0.1939 0.2887 0.0138
8 Li :g500 -0.2886 0.5753 0.3349 -1.1103 -0.6355 -0.0000 -0.1404
9 F :dxy -0.0005 -0.0018 0.0003 -0.0041 -0.0153 -0.0000 0.0096
10 F :dxy -0.0005 0.0023 -0.0138 -0.0069 0.0215 -0.0000 0.0020
11 F :dxy 0.0009 0.0264 -0.1005 -0.0142 0.3161 0.0000 -0.0518
13 F :fxyz 0.0006 -0.0090 0.0160 0.0108 -0.0279 0.0000 0.0292
14 F :g500 -0.0003 -0.0010 0.0022 -0.0012 -0.0113 0.0002 0.0040
15 F :g500 -0.0003 -0.0010 0.0022 -0.0012 -0.0113 -0.0002 0.0040
16 F :g500 -0.0003 -0.0011 0.0019 -0.0018 -0.0118 0.0000 0.0037
Orbital 8 9 10
1 Li :dxy 0.8808 -0.7321 0.1478
2 Li :dxy -9.8692 -0.4352 1.5480
3 Li :dxy 0.9512 0.0439 -0.1367
4 Li :fxyz 0.1646 -1.2106 0.2899
5 Li :fxyz -0.0620 0.3926 -0.2006
6 Li :g500 1.0834 0.1180 -0.1822
7 Li :g500 1.0834 0.1180 -0.1822
8 Li :g500 1.1398 -0.3601 -0.2039
9 F :dxy -0.0035 -0.0060 -0.0406
10 F :dxy -0.0242 0.1817 -0.0117
11 F :dxy -0.1672 1.7781 -0.0449
12 F :fxyz 0.0045 0.0020 -0.0913
13 F :fxyz -0.0072 -0.0014 1.0787
14 F :g500 0.0028 -0.0350 -0.0265
15 F :g500 0.0028 -0.0350 -0.0265
16 F :g500 0.0029 -0.0331 -0.0308
Total CPU time used in SIRIUS : 2.92 seconds
Total wall time used in SIRIUS : 1.07 seconds
Date and time (Linux) : Wed Jan 22 22:16:37 2020
Host name : cribbar001
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 286
Number of t2 amplitudes : 87654
Total number of amplitudes in ccsd : 87940
Iter. 1: Coupled cluster MP2 energy : -107.0729366750077247
Iter. 1: Coupled cluster CC2 energy : -107.0728398855535914
Iter. 2: Coupled cluster CC2 energy : -107.0755556717408865
Iter. 3: Coupled cluster CC2 energy : -107.0763197966491020
Iter. 4: Coupled cluster CC2 energy : -107.0762149759278685
Iter. 5: Coupled cluster CC2 energy : -107.0762042416846214
Iter. 6: Coupled cluster CC2 energy : -107.0762460655063961
Iter. 7: Coupled cluster CC2 energy : -107.0762507162509678
Iter. 8: Coupled cluster CC2 energy : -107.0762473030043225
Iter. 9: Coupled cluster CC2 energy : -107.0762472741915587
Iter. 10: Coupled cluster CC2 energy : -107.0762471598409888
Iter. 11: Coupled cluster CC2 energy : -107.0762470953694958
Iter. 12: Coupled cluster CC2 energy : -107.0762471181431579
Iter. 13: Coupled cluster CC2 energy : -107.0762471230214459
CC2 energy converged to within 0.10D-07 is -107.076247123021
Final 2-norm of the CC vector function: 7.55928225D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.7011215957
Total MP2 energy: -107.0729366750
Total CC2 energy: -107.0762471230
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87940
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.169
Start vector guessed from diagonal
... selected element no.170
Start vector guessed from diagonal
... selected element no.171
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2265098537 6.1636466562
2 0.3059666641 8.3257764523
3 0.3346713854 9.1068716528
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.849737269327406
@@ 1 2 -106.770280458921562
@@ 1 3 -106.741575737598993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8384 %
Double Excitation Contribution : 7.1616 %
||T1||/||T2|| : 3.6005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.743078 |
| 1 1 | 3 4 | 171 | | -0.525294 |
| 1 1 | 6 4 | 174 | | -0.200177 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.058412 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.057156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9353
Printed all single excitations greater than 0.192705
Printed all double excitations greater than 0.053522
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6445 %
Double Excitation Contribution : 7.3555 %
||T1||/||T2|| : 3.5490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.840462 |
| 1 1 | 4 4 | 172 | | -0.373422 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.069583 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.068230 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | 26048 | 0.056142 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | -0.056711 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | 33581 | 0.056142 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | -0.056711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9317
Printed all single excitations greater than 0.192504
Printed all double excitations greater than 0.054242
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2920 %
Double Excitation Contribution : 7.7080 %
||T1||/||T2|| : 3.4603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.599495 |
| 1 1 | 3 4 | 171 | | 0.675709 |
| 1 1 | 6 4 | 174 | | 0.250224 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.057564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9391
Printed all single excitations greater than 0.192137
Printed all double excitations greater than 0.055527
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 175594
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.169
Start vector guessed from diagonal
... selected element no.170
Start vector guessed from diagonal
... selected element no.171
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2252097787 6.1282698147
2 0.3036662543 8.2631791163
3 0.3341249546 9.0920025139
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.851037344369786
@@ 1 2 -106.772580868760159
@@ 1 3 -106.742122168414753
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3950 %
Double Excitation Contribution (+/-): 0.9095 % / 1.6955 %
||T1||/||T2|| : 6.1145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.753088 |
| 1 1 | 3 4 | 171 | | -0.538596 |
| 1 1 | 6 4 | 174 | | -0.200880 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | -0.007861 |
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.009360 |
| 1 1 1 1 | 24 1 4 3 | 192 113 | (+) 18449 | 0.006495 |
| 1 1 1 1 | 28 1 4 3 | 196 113 | (+) 19223 | -0.006597 |
| 1 1 1 1 | 14 3 4 3 | 182 115 | (+) 16586 | 0.006496 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.009964 |
| 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | 0.006833 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.011480 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | 0.007979 |
| 1 1 1 1 | 1 15 4 3 | 169 127 | (-) 14323 | 0.006487 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.008346 |
| 1 1 1 1 | 1 25 4 3 | 169 137 | (-) 14333 | -0.006756 |
| 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | -0.006613 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.007244 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.009571 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.024853 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.028415 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.015590 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.010545 |
| 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | 0.015575 |
| 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | -0.007604 |
| 1 1 1 1 | 26 1 4 4 | 194 169 | (-) 18890 | -0.008305 |
| 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | 0.011234 |
| 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | 0.006814 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.015243 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.018854 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.009938 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.007656 |
| 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | -0.010964 |
| 1 1 1 1 | 29 3 4 4 | 197 171 | (-) 19477 | -0.007711 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.009617 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.011358 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.018633 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.022016 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.017080 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.018809 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.023490 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.027070 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.020877 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.022954 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.016165 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.018080 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.014667 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.015865 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.010921 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.012005 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.008037 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.008969 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | -0.006976 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | -0.007118 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | -0.006924 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.007450 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.011796 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.014976 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.010730 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.012010 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.015920 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.019201 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.013451 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.014937 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | -0.011864 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.013440 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.010117 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.010979 |
| 2 1 2 1 | 13 3 1 4 | 237 171 | (+) 28137 | 0.007509 |
| 2 1 2 1 | 13 3 1 4 | 237 171 | (-) 28137 | 0.008277 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.007407 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.009617 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.011358 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.018633 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.022016 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.017080 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.018809 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.023490 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.027070 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.020877 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.022954 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.016165 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.018080 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.014667 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.015865 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.010921 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.012005 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.008037 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.008969 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | -0.006976 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | -0.007118 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | -0.006924 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.007450 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.011796 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.014976 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.010730 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.012010 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.015920 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.019201 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.013451 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.014937 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | -0.011864 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.013440 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.010117 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.010979 |
| 3 1 3 1 | 13 3 1 4 | 268 171 | (+) 35949 | 0.007509 |
| 3 1 3 1 | 13 3 1 4 | 268 171 | (-) 35949 | 0.008277 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.007407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.197378
Printed all double excitations greater than 0.006456
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2128 %
Double Excitation Contribution (+/-): 0.9765 % / 1.8106 %
||T1||/||T2|| : 5.9058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.841676 |
| 1 1 | 4 4 | 172 | | -0.391716 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.033861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9290
Printed all single excitations greater than 0.197193
Printed all double excitations greater than 0.033390
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8625 %
Double Excitation Contribution (+/-): 1.0995 % / 2.0380 %
||T1||/||T2|| : 5.5563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.617536 |
| 1 1 | 3 4 | 171 | | 0.686809 |
| 1 1 | 6 4 | 174 | | 0.258914 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.008055 |
| 1 1 1 1 | 8 3 4 3 | 176 115 | (+) 15515 | -0.007308 |
| 1 1 1 1 | 14 3 4 3 | 182 115 | (+) 16586 | -0.008647 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.008853 |
| 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | -0.009298 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.009960 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | -0.010661 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.007296 |
| 1 1 1 1 | 3 24 4 3 | 171 136 | (-) 14671 | 0.007784 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.009856 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.026202 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.028973 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.026689 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.015311 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.008541 |
| 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | 0.013224 |
| 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | 0.009867 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.008922 |
| 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | -0.011966 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.023307 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.026966 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.015184 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.009486 |
| 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | 0.014362 |
| 1 1 1 1 | 24 3 4 4 | 192 171 | (-) 18507 | -0.007231 |
| 1 1 1 1 | 26 3 4 4 | 194 171 | (-) 18892 | -0.007358 |
| 1 1 1 1 | 29 3 4 4 | 197 171 | (-) 19477 | 0.010506 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | 0.009488 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | 0.008963 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.009829 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.010866 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.018927 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.019902 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.017524 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.018698 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.021746 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.022813 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.020290 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.021978 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.012920 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.014058 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.012875 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.013848 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.009601 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.010514 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.007597 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | -0.010369 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.011013 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.018251 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.020759 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.016788 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.018476 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.021541 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.024951 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.020237 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.022178 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.014465 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.016394 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.013717 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.014867 |
| 2 1 2 1 | 13 3 1 4 | 237 171 | (+) 28137 | -0.010218 |
| 2 1 2 1 | 13 3 1 4 | 237 171 | (-) 28137 | -0.011237 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | (+) 28612 | 0.007434 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | 0.008317 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | 0.007420 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.009124 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | -0.007090 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.009829 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.010866 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.018927 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.019902 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.017524 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.018698 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.021746 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.022813 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.020290 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.021978 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.012920 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.014058 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.012875 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.013848 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.009601 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.010514 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.007597 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | -0.010369 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.011013 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.018251 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.020759 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.016788 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.018476 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.021541 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.024951 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.020237 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.022178 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.014465 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.016394 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.013717 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.014867 |
| 3 1 3 1 | 13 3 1 4 | 268 171 | (+) 35949 | -0.010218 |
| 3 1 3 1 | 13 3 1 4 | 268 171 | (-) 35949 | -0.011237 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | (+) 36486 | 0.007434 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | 0.008317 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | 0.007420 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.009124 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | -0.007090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.196838
Printed all double excitations greater than 0.007085
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 94
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2993649255 8.1461340079
2 0.3146524492 8.5621286884
3 0.3669824180 9.9860995758
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.776882197479722
@@ 2 2 -106.761594673800062
@@ 2 3 -106.709264704972142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7844 %
Double Excitation Contribution : 7.2156 %
||T1||/||T2|| : 3.5859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.820065 |
| 2 1 | 2 4 | 95 | | -0.451870 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.062701 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.065164 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.057324 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.053772 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | 0.058181 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.054306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.192649
Printed all double excitations greater than 0.053724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3146 %
Double Excitation Contribution : 6.6854 %
||T1||/||T2|| : 3.7361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.745756 |
| 1 2 | 3 1 | 127 | | -0.520817 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.061276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9117
Printed all single excitations greater than 0.193199
Printed all double excitations greater than 0.051712
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5645 %
Double Excitation Contribution : 7.4355 %
||T1||/||T2|| : 3.5283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.465311 |
| 2 1 | 2 4 | 95 | | 0.793906 |
| 2 1 | 4 4 | 97 | | 0.264969 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.058568 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.060993 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | 27112 | 0.057726 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | 27143 | 0.055437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.192421
Printed all double excitations greater than 0.054536
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 94
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2983241233 8.1178123383
2 0.3129212931 8.5150215327
3 0.3660776788 9.9614803683
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.777922999718513
@@ 2 2 -106.763325829968778
@@ 2 3 -106.710169444230402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2345 %
Double Excitation Contribution (+/-): 0.9290 % / 1.8365 %
||T1||/||T2|| : 5.9295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.830052 |
| 2 1 | 2 4 | 95 | | -0.471131 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 27 25 2 3 | 58 137 | (-) 26714 | 0.006748 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | 0.008898 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.011233 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.010395 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.012789 |
| 2 1 1 1 | 7 25 3 3 | 69 137 | (-) 26725 | 0.007189 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (+) 26734 | -0.007177 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.009392 |
| 2 1 1 1 | 17 25 3 3 | 79 137 | (-) 26735 | -0.007339 |
| 2 1 1 1 | 20 25 3 3 | 82 137 | (+) 26738 | 0.007194 |
| 2 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.007454 |
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.015398 |
| 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.011259 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.015451 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.009461 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.031703 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.032995 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.011946 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.013087 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.022261 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024432 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.020765 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.022556 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.026340 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.028971 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.024937 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.027167 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.016815 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.018605 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.016451 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.017741 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.012292 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.013473 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.008717 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.009846 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.007993 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.008089 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | -0.006732 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | 0.007612 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.007696 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.008101 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.015513 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.016638 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.008950 |
| 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | 0.009276 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.012154 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.007203 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.010529 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.012140 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.016088 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.012706 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.013391 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | -0.010067 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.010779 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.009271 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.009410 |
| 2 1 1 1 | 11 27 3 3 | 73 139 | (+) 27121 | 0.006969 |
| 2 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.007089 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.011289 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.012627 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.009718 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.010689 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.014255 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.015748 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.012090 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.013261 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.009747 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.010649 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.008645 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.009323 |
| 2 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.007059 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.018849 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.011071 |
| 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.017123 |
| 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.008876 |
| 1 1 2 1 | 12 25 1 3 | 136 137 | (-) 26792 | 0.008257 |
| 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.012715 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.012293 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.016625 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.024307 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.019467 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.022677 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.025496 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.029149 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.025356 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.027378 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.017014 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.018635 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.016779 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.017791 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | -0.012558 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.013514 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | 0.006804 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.008901 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.009839 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | (+) 26839 | -0.008126 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | 0.008080 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | (+) 26840 | -0.006860 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | (-) 26840 | 0.007616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.197215
Printed all double excitations greater than 0.006652
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7056 %
Double Excitation Contribution (+/-): 0.7130 % / 1.5814 %
||T1||/||T2|| : 6.5257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.751753 |
| 1 2 | 3 1 | 127 | | -0.531898 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | -0.009169 |
| 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | -0.010500 |
| 2 1 1 1 | 31 14 4 4 | 124 182 | (-) 35600 | 0.007236 |
| 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.011733 |
| 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.022657 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.020581 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.028303 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.024599 |
| 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | -0.019111 |
| 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | -0.006233 |
| 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | -0.016873 |
| 2 1 1 1 | 29 15 1 4 | 29 183 | (-) 35701 | 0.012025 |
| 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | -0.009065 |
| 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.008452 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.009428 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.011057 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.018220 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.021233 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | 0.016523 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.018162 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.022825 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.025895 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.019913 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.021602 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | 0.015479 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | -0.016998 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | 0.013760 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | -0.014834 |
| 2 1 1 1 | 29 15 2 4 | 60 183 | (+) 35732 | -0.010112 |
| 2 1 1 1 | 29 15 2 4 | 60 183 | (-) 35732 | 0.010765 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (+) 35734 | 0.007630 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | -0.008029 |
| 2 1 1 1 | 2 15 3 4 | 64 183 | (+) 35736 | -0.006891 |
| 2 1 1 1 | 2 15 3 4 | 64 183 | (-) 35736 | 0.007404 |
| 2 1 1 1 | 30 17 3 4 | 92 185 | (-) 36156 | 0.006258 |
| 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | 0.007232 |
| 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.007110 |
| 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.014301 |
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.012872 |
| 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.018986 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | -0.015772 |
| 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | 0.013776 |
| 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.011522 |
| 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | -0.008188 |
| 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.006397 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | -0.007135 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.011363 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.014251 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.010174 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.011403 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.015307 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.018200 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | 0.012601 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | -0.013816 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | -0.011302 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | 0.012601 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.009384 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.010156 |
| 2 1 1 1 | 13 18 2 4 | 44 186 | (+) 36304 | 0.006870 |
| 2 1 1 1 | 13 18 2 4 | 44 186 | (-) 36304 | -0.007335 |
| 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | 0.007338 |
| 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | 0.006320 |
| 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | 0.007067 |
| 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | -0.019430 |
| 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | 0.011631 |
| 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | -0.021920 |
| 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | 0.014275 |
| 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | -0.008972 |
| 2 1 1 1 | 4 33 4 4 | 97 201 | (+) 39297 | 0.006153 |
| 2 1 1 1 | 26 39 4 4 | 119 207 | (+) 40495 | 0.008155 |
| 2 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.006353 |
| 2 1 1 1 | 24 51 2 4 | 55 219 | (+) 42783 | 0.006611 |
| 1 1 2 1 | 1 14 1 4 | 125 182 | (-) 35601 | -0.006278 |
| 1 1 2 1 | 33 14 1 4 | 157 182 | (-) 35633 | 0.011435 |
| 1 1 2 1 | 34 14 1 4 | 158 182 | (-) 35634 | -0.007335 |
| 1 1 2 1 | 35 14 1 4 | 159 182 | (-) 35635 | -0.012217 |
| 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | -0.023012 |
| 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | -0.023727 |
| 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | 0.014157 |
| 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | 0.008585 |
| 1 1 2 1 | 53 14 1 4 | 177 182 | (-) 35653 | -0.012448 |
| 1 1 2 1 | 17 17 1 4 | 141 185 | (-) 36205 | -0.007267 |
| 1 1 2 1 | 19 17 1 4 | 143 185 | (-) 36207 | 0.008271 |
| 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | 0.014824 |
| 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | 0.015670 |
| 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | -0.008824 |
| 1 1 2 1 | 34 17 1 4 | 158 185 | (-) 36222 | -0.006354 |
| 1 1 2 1 | 37 17 1 4 | 161 185 | (-) 36225 | 0.008724 |
| 1 1 2 1 | 45 17 1 4 | 169 185 | (-) 36233 | 0.006511 |
| 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | -0.007845 |
| 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | 0.012785 |
| 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | -0.007839 |
| 1 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | -0.009220 |
| 1 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | 0.006189 |
| 1 1 2 1 | 39 56 1 4 | 163 224 | (-) 43871 | -0.006229 |
| 4 1 3 1 | 2 14 1 4 | 182 182 | (-) 35658 | 0.006906 |
| 4 1 3 1 | 5 14 1 4 | 185 182 | (-) 35661 | -0.009689 |
| 4 1 3 1 | 13 43 1 4 | 193 211 | (+) 41353 | -0.011837 |
| 4 1 3 1 | 15 43 1 4 | 195 211 | (+) 41355 | 0.008289 |
| 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.006229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9304
Printed all single excitations greater than 0.197692
Printed all double excitations greater than 0.006059
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0799 %
Double Excitation Contribution (+/-): 1.0055 % / 1.9145 %
||T1||/||T2|| : 5.7659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.490825 |
| 2 1 | 2 4 | 95 | | 0.801835 |
| 2 1 | 4 4 | 97 | | 0.278580 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.007044 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.007963 |
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.010253 |
| 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.007921 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.010065 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.006958 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.021126 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.021332 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.008018 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.008688 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.014465 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.015662 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.014119 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.015230 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.016334 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.017908 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.016505 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.017902 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.009909 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.011092 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.010341 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.011160 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.007713 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.008474 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.014480 |
| 2 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | -0.010253 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.014500 |
| 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.008197 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.029263 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.030786 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.017208 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.010866 |
| 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.016371 |
| 2 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | 0.008197 |
| 2 1 1 1 | 30 27 1 3 | 30 139 | (-) 27078 | 0.008268 |
| 2 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.011981 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.013645 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.021628 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.020447 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.020802 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.020138 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.027988 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.023417 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.025011 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | 0.016708 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.018520 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.016071 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.016910 |
| 2 1 1 1 | 11 27 3 3 | 73 139 | (+) 27121 | -0.012064 |
| 2 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | 0.012703 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (+) 27123 | 0.008620 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.009311 |
| 2 1 1 1 | 15 27 3 3 | 77 139 | (+) 27125 | -0.007620 |
| 2 1 1 1 | 15 27 3 3 | 77 139 | (-) 27125 | 0.007564 |
| 2 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | 0.007258 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.011117 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.012121 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | 0.020861 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.023057 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.018925 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.020550 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.025245 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.027924 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.022803 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.024908 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.016669 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.018368 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.015545 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.016792 |
| 2 1 1 1 | 11 27 4 3 | 104 139 | (+) 27152 | -0.011598 |
| 2 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | 0.012687 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | 0.008335 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.009375 |
| 2 1 1 1 | 15 27 4 3 | 108 139 | (+) 27156 | -0.007446 |
| 2 1 1 1 | 15 27 4 3 | 108 139 | (-) 27156 | 0.007567 |
| 2 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | 0.007264 |
| 2 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | -0.007877 |
| 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | -0.008366 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (+) 27715 | 0.007277 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | -0.008355 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.012583 |
| 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.010533 |
| 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.007989 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.008058 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.025659 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.016569 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.013515 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.015296 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.018829 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.018030 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.016403 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.017976 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.009827 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.011091 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.010104 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.011155 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | -0.007528 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.008496 |
| 1 1 2 1 | 28 26 1 3 | 152 138 | (+) 27004 | 0.008402 |
| 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | -0.010614 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (+) 27010 | 0.009860 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | -0.012139 |
| 1 1 2 1 | 35 26 1 3 | 159 138 | (-) 27011 | 0.006853 |
| 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | 0.008860 |
| 1 1 2 1 | 45 26 1 3 | 169 138 | (-) 27021 | -0.007036 |
| 1 1 2 1 | 48 26 1 3 | 172 138 | (+) 27024 | 0.006988 |
| 1 1 2 1 | 51 26 1 3 | 175 138 | (-) 27027 | -0.007051 |
| 4 1 3 1 | 11 29 1 3 | 191 141 | (-) 27631 | -0.006865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.197058
Printed all double excitations greater than 0.006835
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 94
Start vector guessed from diagonal
... selected element no.141
Start vector guessed from diagonal
... selected element no.142
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2993649255 8.1461340079
2 0.3146524492 8.5621286884
3 0.3669824180 9.9860995758
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.776882197479722
@@ 3 2 -106.761594673800090
@@ 3 3 -106.709264704972156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7844 %
Double Excitation Contribution : 7.2156 %
||T1||/||T2|| : 3.5859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.820065 |
| 3 1 | 2 4 | 95 | | -0.451870 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.062701 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.065164 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.058181 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.054306 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | 26826 | 0.057324 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.053772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.192649
Printed all double excitations greater than 0.053724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3146 %
Double Excitation Contribution : 6.6854 %
||T1||/||T2|| : 3.7361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.745756 |
| 1 3 | 3 1 | 143 | | -0.520817 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.061276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9117
Printed all single excitations greater than 0.193199
Printed all double excitations greater than 0.051712
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5645 %
Double Excitation Contribution : 7.4355 %
||T1||/||T2|| : 3.5283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.465311 |
| 3 1 | 2 4 | 95 | | 0.793906 |
| 3 1 | 4 4 | 97 | | 0.264969 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.058568 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.060993 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | 27112 | 0.055437 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | 27143 | 0.057726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.192421
Printed all double excitations greater than 0.054536
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 94
Start vector guessed from diagonal
... selected element no.141
Start vector guessed from diagonal
... selected element no.142
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2983241233 8.1178123383
2 0.3129212931 8.5150215327
3 0.3660776788 9.9614803683
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.777922999718513
@@ 3 2 -106.763325829968807
@@ 3 3 -106.710169444230417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2345 %
Double Excitation Contribution (+/-): 0.9290 % / 1.8365 %
||T1||/||T2|| : 5.9295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.830052 |
| 3 1 | 2 4 | 95 | | -0.471131 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 27 25 2 3 | 58 137 | (-) 26714 | 0.006748 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | 0.008898 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.011233 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.010395 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.012789 |
| 3 1 1 1 | 7 25 3 3 | 69 137 | (-) 26725 | 0.007189 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (+) 26734 | -0.007177 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.009392 |
| 3 1 1 1 | 17 25 3 3 | 79 137 | (-) 26735 | -0.007339 |
| 3 1 1 1 | 20 25 3 3 | 82 137 | (+) 26738 | 0.007194 |
| 3 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.007454 |
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.015398 |
| 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.011259 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.015451 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.009461 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.031703 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.032995 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.012293 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.016625 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024307 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.019467 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.022677 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.025496 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.029149 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.025356 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.027378 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.017014 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.018635 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.016779 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.017791 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.012558 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.013514 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.008901 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.009839 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.008126 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.008080 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | -0.006860 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | 0.007616 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.007696 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.008101 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.015513 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.016638 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.008950 |
| 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | 0.009276 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.012627 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.010689 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.015748 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.013261 |
| 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.010649 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.009323 |
| 3 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.007059 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.012154 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.007203 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.010529 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.012140 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.016088 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.012706 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.013391 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.010067 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.010779 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.009271 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.009410 |
| 3 1 1 1 | 11 27 4 3 | 104 139 | (+) 27152 | 0.006969 |
| 3 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.007089 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.018849 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.011071 |
| 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.017123 |
| 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.008876 |
| 4 1 2 1 | 12 25 1 3 | 136 137 | (-) 26792 | 0.008257 |
| 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.012715 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.013087 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.024432 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.022556 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.028971 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.027167 |
| 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.018605 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.017741 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.013473 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.009846 |
| 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | 0.008089 |
| 1 1 3 1 | 44 25 1 3 | 184 137 | (-) 26840 | 0.007612 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | 0.006804 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.011946 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.022261 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.020765 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.026340 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.024937 |
| 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.016815 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.016451 |
| 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | 0.012292 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.008717 |
| 4 2 1 1 | 6 8 4 4 | 54 101 | (+) 68710 | 0.007993 |
| 4 2 1 1 | 7 8 4 4 | 55 101 | (+) 68711 | 0.006732 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.011289 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.009718 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.014255 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.012090 |
| 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | 0.009747 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.008645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.197215
Printed all double excitations greater than 0.006652
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7056 %
Double Excitation Contribution (+/-): 0.7130 % / 1.5814 %
||T1||/||T2|| : 6.5257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.751753 |
| 1 3 | 3 1 | 143 | | -0.531898 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.006229 |
| 3 1 1 1 | 29 38 1 4 | 29 206 | (-) 40209 | 0.011435 |
| 3 1 1 1 | 30 38 1 4 | 30 206 | (-) 40210 | -0.007335 |
| 3 1 1 1 | 31 38 1 4 | 31 206 | (-) 40211 | -0.012217 |
| 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | -0.023012 |
| 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | -0.023727 |
| 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | 0.014157 |
| 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | 0.008585 |
| 3 1 1 1 | 18 38 2 4 | 49 206 | (-) 40229 | -0.012448 |
| 3 1 1 1 | 23 38 2 4 | 54 206 | (-) 40234 | 0.006906 |
| 3 1 1 1 | 26 38 2 4 | 57 206 | (-) 40237 | -0.009689 |
| 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.011057 |
| 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.021233 |
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.018162 |
| 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.025895 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.021602 |
| 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | -0.016998 |
| 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | -0.014834 |
| 3 1 1 1 | 4 38 4 4 | 97 206 | (-) 40277 | 0.010765 |
| 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | -0.008029 |
| 3 1 1 1 | 8 38 4 4 | 101 206 | (-) 40281 | 0.007404 |
| 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.011733 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.022657 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.020581 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.028303 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.024599 |
| 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | -0.019111 |
| 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | -0.006233 |
| 3 1 1 1 | 13 41 1 4 | 13 209 | (-) 40781 | -0.007267 |
| 3 1 1 1 | 15 41 1 4 | 15 209 | (-) 40783 | 0.008271 |
| 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | 0.014824 |
| 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | 0.015670 |
| 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | -0.008824 |
| 3 1 1 1 | 30 41 1 4 | 30 209 | (-) 40798 | -0.006354 |
| 3 1 1 1 | 2 41 2 4 | 33 209 | (-) 40801 | 0.008724 |
| 3 1 1 1 | 10 41 2 4 | 41 209 | (-) 40809 | 0.006511 |
| 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | -0.007135 |
| 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.014251 |
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.011403 |
| 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.018200 |
| 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | -0.013816 |
| 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | 0.012601 |
| 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.010156 |
| 3 1 1 1 | 19 41 3 4 | 81 209 | (-) 40849 | -0.007335 |
| 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.007110 |
| 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.014301 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.012872 |
| 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.018986 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | -0.015772 |
| 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | 0.013776 |
| 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.011522 |
| 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | -0.008188 |
| 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.006397 |
| 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.007338 |
| 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | -0.007845 |
| 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | -0.016873 |
| 4 1 2 1 | 4 38 1 4 | 128 206 | (-) 40308 | 0.012025 |
| 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | -0.009065 |
| 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.008452 |
| 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | -0.021920 |
| 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | 0.014275 |
| 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | -0.009169 |
| 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | -0.010500 |
| 1 1 3 1 | 52 37 1 4 | 192 205 | (-) 40176 | 0.007236 |
| 1 1 3 1 | 53 37 1 4 | 193 205 | (-) 40177 | -0.006278 |
| 1 1 3 1 | 20 40 1 4 | 160 208 | (-) 40732 | 0.006258 |
| 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | 0.007232 |
| 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | 0.007067 |
| 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | 0.006320 |
| 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | -0.019430 |
| 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | 0.011631 |
| 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | -0.008972 |
| 1 1 3 1 | 25 56 1 4 | 165 224 | (+) 43873 | 0.006153 |
| 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | 0.012785 |
| 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | -0.007839 |
| 3 2 1 2 | 3 11 3 1 | 65 235 | (+) 45929 | -0.011837 |
| 3 2 1 2 | 5 11 3 1 | 67 235 | (+) 45931 | 0.008289 |
| 3 2 1 2 | 21 15 3 1 | 83 239 | (+) 46731 | 0.006353 |
| 3 2 1 2 | 30 18 4 1 | 123 242 | (+) 47359 | 0.006611 |
| 3 2 1 2 | 1 23 1 1 | 1 247 | (+) 48217 | -0.009220 |
| 3 2 1 2 | 3 23 1 1 | 3 247 | (+) 48219 | 0.006189 |
| 3 2 1 2 | 4 24 2 1 | 35 248 | (-) 48447 | 0.006229 |
| 1 2 3 2 | 47 6 1 1 | 187 230 | (+) 45071 | 0.008155 |
| 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.018220 |
| 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.011363 |
| 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.022825 |
| 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.015307 |
| 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.019913 |
| 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | -0.012601 |
| 4 1 1 2 | 7 44 4 1 | 55 168 | (+) 77153 | 0.010112 |
| 4 1 1 2 | 9 44 4 1 | 57 168 | (+) 77155 | -0.006870 |
| 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | -0.015479 |
| 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | 0.011302 |
| 3 1 2 2 | 5 47 1 1 | 69 171 | (+) 77545 | -0.007630 |
| 3 1 2 2 | 19 50 1 1 | 83 174 | (+) 77937 | 0.006891 |
| 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.009428 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | -0.016523 |
| 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.010174 |
| 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | -0.013760 |
| 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.009384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9304
Printed all single excitations greater than 0.197692
Printed all double excitations greater than 0.006059
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0799 %
Double Excitation Contribution (+/-): 1.0055 % / 1.9145 %
||T1||/||T2|| : 5.7659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.490825 |
| 3 1 | 2 4 | 95 | | 0.801835 |
| 3 1 | 4 4 | 97 | | 0.278580 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.007044 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.007963 |
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.010253 |
| 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.007921 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.010065 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.006958 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.021126 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.021332 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.008058 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.025659 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.016569 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.013515 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.015296 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.018829 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.018030 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.016403 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.017976 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.009827 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.011091 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.010104 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.011155 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.007528 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.008496 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.014480 |
| 3 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | -0.010253 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.014500 |
| 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.008197 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.029263 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.030786 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.017208 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.010866 |
| 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.016371 |
| 3 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | 0.008197 |
| 3 1 1 1 | 30 27 1 3 | 30 139 | (-) 27078 | 0.008268 |
| 3 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.011981 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.012121 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.023057 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.020550 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.027924 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.024908 |
| 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.018368 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.016792 |
| 3 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | 0.012687 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.009375 |
| 3 1 1 1 | 15 27 3 3 | 77 139 | (-) 27125 | 0.007567 |
| 3 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | 0.007264 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.013645 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.021628 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.020447 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.020802 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.020138 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.027988 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.023417 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.025011 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.016708 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.018520 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.016071 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.016910 |
| 3 1 1 1 | 11 27 4 3 | 104 139 | (+) 27152 | -0.012064 |
| 3 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | 0.012703 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | 0.008620 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.009311 |
| 3 1 1 1 | 15 27 4 3 | 108 139 | (+) 27156 | -0.007620 |
| 3 1 1 1 | 15 27 4 3 | 108 139 | (-) 27156 | 0.007564 |
| 3 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | 0.007258 |
| 3 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | -0.007877 |
| 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | -0.008355 |
| 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | -0.008366 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.012583 |
| 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.010533 |
| 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.007989 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.008688 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.015662 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.015230 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.017908 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.017902 |
| 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.011092 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.011160 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.008474 |
| 1 1 3 1 | 12 26 1 3 | 152 138 | (+) 27004 | 0.008402 |
| 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | -0.010614 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (+) 27010 | 0.009860 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | -0.012139 |
| 1 1 3 1 | 19 26 1 3 | 159 138 | (-) 27011 | 0.006853 |
| 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | 0.008860 |
| 1 1 3 1 | 29 26 1 3 | 169 138 | (-) 27021 | -0.007036 |
| 1 1 3 1 | 32 26 1 3 | 172 138 | (+) 27024 | 0.006988 |
| 1 1 3 1 | 35 26 1 3 | 175 138 | (-) 27027 | -0.007051 |
| 1 1 3 1 | 51 29 1 3 | 191 141 | (-) 27631 | -0.006865 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.008018 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.014465 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.014119 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.016334 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.016505 |
| 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.009909 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.010341 |
| 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | 0.007713 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.011117 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | -0.020861 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.018925 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.025245 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.022803 |
| 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | -0.016669 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.015545 |
| 2 2 3 1 | 25 9 1 4 | 120 102 | (+) 68902 | 0.011598 |
| 2 2 3 1 | 27 9 1 4 | 122 102 | (+) 68904 | -0.008335 |
| 2 2 3 1 | 29 9 1 4 | 124 102 | (+) 68906 | 0.007446 |
| 2 2 3 1 | 30 12 1 4 | 125 105 | (+) 69285 | -0.007277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.197058
Printed all double excitations greater than 0.006835
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 74578
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 96
Start vector guessed from diagonal
... selected element no. 65
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3854600100 10.4889004309
2 0.3867075645 10.5228481151
3 0.4027485179 10.9593446600
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.690787112977759
@@ 4 2 -106.689539558500201
@@ 4 3 -106.673498605143521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2697 %
Double Excitation Contribution : 6.7303 %
||T1||/||T2|| : 3.7226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.578545 |
| 2 3 | 2 1 | 97 | | -0.324413 |
| 3 2 | 1 1 | 65 | | 0.578545 |
| 3 2 | 2 1 | 66 | | -0.324413 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.014322 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.016284 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.011357 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.021895 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.038614 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.035181 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.044686 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.040812 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.028021 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.010848 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.026380 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.018836 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.013719 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013425 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.019646 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034363 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.031227 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.039281 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.036188 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.024271 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.023202 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.016900 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.012220 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.011794 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.012622 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.020916 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.016929 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.024378 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.019767 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.015852 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.013718 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.010996 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.037693 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.038183 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.024047 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.012164 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | 0.019020 |
| 4 1 1 1 | 9 50 2 4 | 25 218 | 65783 | 0.015436 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.019646 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.034363 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.031227 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.039281 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.036188 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.024271 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.023202 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.017915 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.018752 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.011009 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.013718 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.018949 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.013475 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | 0.018808 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.010996 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.037693 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.038183 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.024047 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.012164 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.011656 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.019244 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.014972 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.022191 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.017444 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.014082 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.012129 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.014322 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.016284 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.011357 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.016900 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.012220 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.011794 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.021895 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.038614 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.035181 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.044686 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.040812 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.028021 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.010848 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.026380 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.011656 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.019244 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.014972 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.022191 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.017444 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.014082 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | 0.019020 |
| 2 1 3 1 | 10 35 1 3 | 105 147 | 56917 | 0.015436 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.017915 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.018752 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.011009 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.018949 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.013475 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.018808 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.018836 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.013719 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013425 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.012129 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.012622 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.020916 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.016929 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.024378 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.019767 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.015852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.193152
Printed all double excitations greater than 0.010377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4253 %
Double Excitation Contribution : 6.5747 %
||T1||/||T2|| : 3.7696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | -0.581797 |
| 2 3 | 2 1 | 97 | | 0.320907 |
| 3 2 | 1 1 | 65 | | 0.581797 |
| 3 2 | 2 1 | 66 | | -0.320907 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.014409 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.016384 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.011425 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.019457 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037577 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.034986 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.044638 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.041002 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.028130 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.010919 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.026524 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.018941 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.013796 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013502 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.019457 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034248 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.031282 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.039455 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.036475 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.024523 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.023419 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.017072 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.012355 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.011896 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.018271 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.015913 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.023484 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.019391 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.015566 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.013523 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.011076 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.037959 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.038433 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.024205 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.012239 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.019137 |
| 4 1 1 1 | 9 50 2 4 | 25 218 | 65783 | -0.015529 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.019457 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.034248 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.031282 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.039455 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.036475 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.024523 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.023419 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.017720 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.018537 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.010873 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.013523 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.019091 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.013577 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | 0.018947 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.011076 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.037959 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.038433 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.024205 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.012239 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.011025 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.018271 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.014631 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.021604 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.017362 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.014093 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.012101 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.014409 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.016384 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.011425 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.017072 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.012355 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | 0.011896 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.019457 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.037577 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.034986 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.044638 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.041002 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.028130 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.010919 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.026524 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.011025 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.018271 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.014631 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.021604 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.017362 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.014093 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | 0.019137 |
| 2 1 3 1 | 10 35 1 3 | 105 147 | 56917 | 0.015529 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.017720 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.018537 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.010873 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.019091 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | -0.013577 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | -0.018947 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.018941 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.013796 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.013502 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.012101 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.018271 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.015913 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.023484 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.019391 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.015566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.193314
Printed all double excitations greater than 0.010256
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7230 %
Double Excitation Contribution : 7.2770 %
||T1||/||T2|| : 3.5696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.950957 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.069568 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.073678 |
| 4 1 1 1 | 1 56 1 2 | 1 112 | 52403 | 0.065953 |
| 4 1 1 1 | 4 56 1 2 | 4 112 | 52406 | -0.061878 |
| 3 1 2 1 | 30 55 1 2 | 94 111 | 52370 | 0.055172 |
| 2 1 3 1 | 1 55 1 2 | 96 111 | 52372 | 0.065953 |
| 2 1 3 1 | 4 55 1 2 | 99 111 | 52375 | -0.061878 |
| 2 1 3 1 | 30 55 1 2 | 125 111 | 52401 | 0.055172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.192586
Printed all double excitations greater than 0.053952
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 149030
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 96
Start vector guessed from diagonal
... selected element no. 65
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3834708108 10.4347715650
2 0.3864564065 10.5160137585
3 0.4030414650 10.9673161571
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.692776312256854
@@ 4 2 -106.689790716490492
@@ 4 3 -106.673205658004647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6103 %
Double Excitation Contribution (+/-): 0.7501 % / 1.6395 %
||T1||/||T2|| : 6.3911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.579593 |
| 2 3 | 2 1 | 97 | | -0.342600 |
| 3 2 | 1 1 | 65 | | 0.579593 |
| 3 2 | 2 1 | 66 | | -0.342600 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | (+) 56840 | 0.006248 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | -0.007154 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (+) 56846 | 0.006966 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.008137 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.009473 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018432 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.017243 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.022097 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.020360 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.014022 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.013208 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.009441 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.006884 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006724 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.008350 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.011126 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016311 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.013002 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.015269 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.017119 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.019399 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.016822 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.018051 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.011287 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.012147 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.010970 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.011617 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (+) 56988 | -0.008105 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.008472 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.009270 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.008358 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.012237 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.010370 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.008327 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.007245 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.017318 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.018801 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.017765 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.019059 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.010963 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.012003 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.008990 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.009505 |
| 4 1 1 1 | 9 50 2 4 | 25 218 | (+) 65783 | 0.007340 |
| 4 1 1 1 | 9 50 2 4 | 25 218 | (-) 65783 | -0.007712 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.008350 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016311 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.015269 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.019399 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.018051 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.012147 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011617 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.008648 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.009406 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.009162 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.009845 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.007245 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.008431 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.009457 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | -0.006719 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | 0.008414 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | -0.009391 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.017318 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.018801 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.017765 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.019059 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.010963 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.012003 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.008381 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.007323 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008389 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.011079 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.008629 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.009142 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.006930 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.007395 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006278 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.006405 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (+) 65706 | 0.006248 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.007154 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (+) 65712 | 0.006966 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.008137 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | 0.008472 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.009473 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018432 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.017243 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.022097 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.020360 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.014022 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013208 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.011126 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.008381 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.007323 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.011079 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.009142 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.007395 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | 0.008990 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | -0.009505 |
| 2 1 3 1 | 10 35 1 3 | 105 147 | (+) 56917 | 0.007340 |
| 2 1 3 1 | 10 35 1 3 | 105 147 | (-) 56917 | -0.007712 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.008648 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.009406 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.009162 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.009845 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.008431 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.009457 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.006719 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.008414 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.009391 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.009441 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.006884 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006724 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.006405 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.009270 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.008358 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.012237 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.010370 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.008327 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.013002 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.017119 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008389 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.016822 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.008629 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.011287 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.006930 |
| 3 2 2 2 | 19 21 1 1 | 83 245 | (+) 69243 | 0.008105 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.010970 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.197596
Printed all double excitations greater than 0.006183
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4975 %
Double Excitation Contribution (+/-): 0.7816 % / 1.7209 %
||T1||/||T2|| : 6.2418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | -0.593349 |
| 2 3 | 2 1 | 97 | | 0.328950 |
| 3 2 | 1 1 | 65 | | 0.593349 |
| 3 2 | 2 1 | 66 | | -0.328950 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | (+) 56840 | 0.006415 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | -0.007347 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (+) 56846 | 0.007151 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.008354 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.011072 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019645 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.017979 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.022888 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.020964 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.014425 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.013572 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.009699 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007069 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006902 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.008763 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.011820 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016975 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.013671 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.015806 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.017908 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.019981 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.017531 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.018526 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.011693 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.012416 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.011340 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.011893 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (+) 56988 | -0.008382 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.008665 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.010203 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.008489 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.012172 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.010073 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.008115 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.007006 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.017821 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.019353 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.018256 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.019589 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.011276 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.012339 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.009230 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.009758 |
| 4 1 1 1 | 9 50 2 4 | 25 218 | (+) 65783 | -0.007537 |
| 4 1 1 1 | 9 50 2 4 | 25 218 | (-) 65783 | 0.007917 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.008763 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016975 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.015806 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.019981 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.018526 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.012416 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.011893 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.008337 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.009079 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.008834 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.009499 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.007006 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.008670 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.009724 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | -0.006918 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | 0.008653 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | -0.009657 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.017821 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.019353 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.018256 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.019589 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.011276 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.012339 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.008516 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.007162 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008529 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.010926 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.008606 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.008760 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.006962 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.007079 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (+) 65706 | -0.006415 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.007347 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (+) 65712 | -0.007151 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.008354 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | -0.008665 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.011072 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.019645 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.017979 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.022888 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.020964 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.014425 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013572 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.011820 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.008516 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.007162 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.010926 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.008760 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.007079 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | 0.009230 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | -0.009758 |
| 2 1 3 1 | 10 35 1 3 | 105 147 | (+) 56917 | 0.007537 |
| 2 1 3 1 | 10 35 1 3 | 105 147 | (-) 56917 | -0.007917 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.008337 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.009079 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.008834 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.009499 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | 0.008670 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | -0.009724 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | 0.006918 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | -0.008653 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | 0.009657 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.009699 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007069 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.006902 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.010203 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.008489 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.012172 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.010073 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.008115 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.013671 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.017908 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008529 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.017531 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.008606 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.011693 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | -0.006962 |
| 3 2 2 2 | 19 21 1 1 | 83 245 | (+) 69243 | -0.008382 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.011340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.197482
Printed all double excitations greater than 0.006328
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0961 %
Double Excitation Contribution (+/-): 1.0108 % / 1.8932 %
||T1||/||T2|| : 5.7824
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.973201 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.035595 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.037675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.197075
Printed all double excitations greater than 0.034082
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 286
Number of t2 amplitudes : 87654
Total number of amplitudes in ccsd : 87940
Iter. 1: Coupled cluster RSTAR energy : -107.0762471230214459
Iter. 1: Coupled cluster CCSD energy : -107.0704715638786411
Iter. 2: Coupled cluster CCSD energy : -107.0737796496933498
Iter. 3: Coupled cluster CCSD energy : -107.0753225382785843
Iter. 4: Coupled cluster CCSD energy : -107.0752159380107571
Iter. 5: Coupled cluster CCSD energy : -107.0751595900902799
Iter. 6: Coupled cluster CCSD energy : -107.0751492086322827
Iter. 7: Coupled cluster CCSD energy : -107.0751425969505561
Iter. 8: Coupled cluster CCSD energy : -107.0751422369511943
Iter. 9: Coupled cluster CCSD energy : -107.0751439088159458
Iter. 10: Coupled cluster CCSD energy : -107.0751438903653678
Iter. 11: Coupled cluster CCSD energy : -107.0751440399293557
Iter. 12: Coupled cluster CCSD energy : -107.0751441504237818
Iter. 13: Coupled cluster CCSD energy : -107.0751441438359564
CCSD energy converged to within 0.10D-07 is -107.075144143836
Final 2-norm of the CC vector function: 1.09906562D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.7011215957
Total RSTAR energy: -107.0762471230
Total CCSD energy: -107.0751441438
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87940
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2620910811 7.1318611049
2 0.3452800691 9.3955486191
3 0.3806190892 10.3571722751
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.813053062769640
@@ 1 2 -106.729864074780295
@@ 1 3 -106.694525054590031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5694 %
Double Excitation Contribution : 4.4306 %
||T1||/||T2|| : 4.6444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.723470 |
| 1 1 | 3 4 | 171 | | -0.545419 |
| 1 1 | 6 4 | 174 | | -0.216709 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 28 1 4 3 | 196 113 | 19223 | -0.008761 |
| 1 1 1 1 | 29 1 4 3 | 197 113 | 19419 | -0.010198 |
| 1 1 1 1 | 1 4 4 3 | 169 116 | 14312 | -0.009521 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | 14316 | 0.016045 |
| 1 1 1 1 | 3 8 4 3 | 171 120 | 14655 | -0.012146 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | 14322 | 0.018865 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | 14661 | -0.014265 |
| 1 1 1 1 | 1 15 4 3 | 169 127 | 14323 | -0.010641 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | 14332 | -0.013977 |
| 1 1 1 1 | 3 24 4 3 | 171 136 | 14671 | 0.010337 |
| 1 1 1 1 | 1 25 4 3 | 169 137 | 14333 | 0.011209 |
| 1 1 1 1 | 3 25 4 3 | 171 137 | 14672 | -0.008684 |
| 1 1 1 1 | 1 31 4 3 | 169 143 | 14339 | 0.011458 |
| 1 1 1 1 | 3 31 4 3 | 171 143 | 14678 | -0.008422 |
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.013046 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | 0.012223 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.024095 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.035963 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.042035 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | 17005 | -0.026055 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | 17374 | -0.016354 |
| 1 1 1 1 | 21 1 4 4 | 189 169 | 17935 | 0.025526 |
| 1 1 1 1 | 24 1 4 4 | 192 169 | 18505 | -0.013886 |
| 1 1 1 1 | 26 1 4 4 | 194 169 | 18890 | -0.013722 |
| 1 1 1 1 | 28 1 4 4 | 196 169 | 19279 | -0.009603 |
| 1 1 1 1 | 29 1 4 4 | 197 169 | 19475 | 0.020061 |
| 1 1 1 1 | 33 1 4 4 | 201 169 | 20269 | 0.008956 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | -0.009419 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.008556 |
| 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | -0.010950 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.027634 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | 16461 | -0.031196 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | 17007 | 0.018351 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | 17376 | 0.012907 |
| 1 1 1 1 | 21 3 4 4 | 189 171 | 17937 | -0.019532 |
| 1 1 1 1 | 24 3 4 4 | 192 171 | 18507 | 0.009793 |
| 1 1 1 1 | 26 3 4 4 | 194 171 | 18892 | 0.011168 |
| 1 1 1 1 | 29 3 4 4 | 197 171 | 19477 | -0.014765 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | 16464 | -0.011399 |
| 1 1 1 1 | 13 7 4 4 | 181 175 | 16465 | -0.010319 |
| 2 1 2 1 | 16 1 1 3 | 240 113 | 28793 | 0.009576 |
| 2 1 2 1 | 17 1 1 3 | 241 113 | 29033 | 0.008822 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | 25369 | -0.012288 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | 25594 | 0.025236 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.023487 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | 0.034859 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.033264 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | 26965 | 0.026713 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | 27430 | 0.025432 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | 28135 | -0.019738 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | 28610 | 0.015099 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | 29089 | -0.011436 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | 29330 | -0.012321 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | 25371 | 0.009022 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | 25596 | -0.018944 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | 25822 | -0.016925 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | 26049 | -0.026877 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | 26736 | 0.023984 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | 26967 | -0.021403 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | 27432 | -0.019125 |
| 2 1 2 1 | 13 3 1 4 | 237 171 | 28137 | 0.014764 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | 28612 | -0.011563 |
| 2 1 2 1 | 18 3 1 4 | 242 171 | 29332 | 0.009377 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | 26052 | -0.011927 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | 26739 | 0.008657 |
| 2 1 2 1 | 8 6 1 4 | 232 174 | 26970 | -0.010337 |
| 3 1 3 1 | 16 1 1 3 | 271 113 | 36698 | 0.009576 |
| 3 1 3 1 | 17 1 1 3 | 272 113 | 36969 | 0.008822 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | 32809 | -0.012288 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | 33065 | 0.025236 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.023487 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | 0.034859 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.033264 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | 34622 | 0.026713 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | 35149 | 0.025432 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | 35947 | -0.019738 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | 36484 | 0.015099 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | 37025 | -0.011436 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | 37297 | -0.012321 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | 32811 | 0.009022 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | 33067 | -0.018944 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | 33324 | -0.016925 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | 33582 | -0.026877 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | 34362 | 0.023984 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | 34624 | -0.021403 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | 35151 | -0.019125 |
| 3 1 3 1 | 13 3 1 4 | 268 171 | 35949 | 0.014764 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | 36486 | -0.011563 |
| 3 1 3 1 | 18 3 1 4 | 273 171 | 37299 | 0.009377 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | 33585 | -0.011927 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | 34365 | 0.008657 |
| 3 1 3 1 | 8 6 1 4 | 263 174 | 34627 | -0.010337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.195519
Printed all double excitations greater than 0.008420
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6230 %
Double Excitation Contribution : 4.3770 %
||T1||/||T2|| : 4.6740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.811755 |
| 1 1 | 4 4 | 172 | | -0.416027 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.041869 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.049726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9145
Printed all single excitations greater than 0.195574
Printed all double excitations greater than 0.041843
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6979 %
Double Excitation Contribution : 4.3021 %
||T1||/||T2|| : 4.7164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.645344 |
| 1 1 | 3 4 | 171 | | 0.638588 |
| 1 1 | 6 4 | 174 | | 0.272373 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 29 1 4 3 | 197 113 | 19419 | -0.008718 |
| 1 1 1 1 | 29 3 4 3 | 197 115 | 19421 | -0.008874 |
| 1 1 1 1 | 3 4 4 3 | 171 116 | 14651 | -0.008431 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | 14316 | 0.014129 |
| 1 1 1 1 | 3 8 4 3 | 171 120 | 14655 | 0.014144 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | 14322 | 0.016705 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | 14661 | 0.016613 |
| 1 1 1 1 | 1 15 4 3 | 169 127 | 14323 | -0.009265 |
| 1 1 1 1 | 3 15 4 3 | 171 127 | 14662 | -0.009421 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | 14332 | -0.012881 |
| 1 1 1 1 | 3 24 4 3 | 171 136 | 14671 | -0.012494 |
| 1 1 1 1 | 1 25 4 3 | 169 137 | 14333 | 0.009554 |
| 1 1 1 1 | 3 25 4 3 | 171 137 | 14672 | 0.009827 |
| 1 1 1 1 | 1 31 4 3 | 169 143 | 14339 | 0.010649 |
| 1 1 1 1 | 3 31 4 3 | 171 143 | 14678 | 0.010267 |
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.011544 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | 0.009957 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | 15220 | -0.014893 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.027664 |
| 1 1 1 1 | 9 1 4 4 | 177 169 | 15745 | 0.008383 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.038486 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | 17005 | -0.026081 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | 17374 | -0.013499 |
| 1 1 1 1 | 21 1 4 4 | 189 169 | 17935 | 0.022223 |
| 1 1 1 1 | 24 1 4 4 | 192 169 | 18505 | -0.013818 |
| 1 1 1 1 | 26 1 4 4 | 194 169 | 18890 | -0.010763 |
| 1 1 1 1 | 29 1 4 4 | 197 169 | 19475 | 0.018587 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.009149 |
| 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | 0.012018 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.032709 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | 16461 | 0.037537 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | 17007 | -0.023974 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | 17376 | -0.014056 |
| 1 1 1 1 | 21 3 4 4 | 189 171 | 17937 | 0.022439 |
| 1 1 1 1 | 24 3 4 4 | 192 171 | 18507 | -0.012730 |
| 1 1 1 1 | 26 3 4 4 | 194 171 | 18892 | -0.011630 |
| 1 1 1 1 | 29 3 4 4 | 197 171 | 19477 | 0.018003 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | 15399 | 0.010061 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | 16464 | 0.015381 |
| 1 1 1 1 | 16 6 4 4 | 184 174 | 17010 | -0.009410 |
| 1 1 1 1 | 21 6 4 4 | 189 174 | 17940 | 0.009815 |
| 1 1 1 1 | 13 7 4 4 | 181 175 | 16465 | 0.010430 |
| 2 1 2 1 | 16 1 1 3 | 240 113 | 28793 | 0.008772 |
| 2 1 2 1 | 16 3 1 3 | 240 115 | 28795 | 0.008502 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | 25369 | -0.011740 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | 25594 | 0.023034 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.022730 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | 0.030100 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.031924 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | 26965 | 0.021340 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | 27430 | 0.022791 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | 28135 | -0.017818 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | 28610 | 0.013124 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | 29089 | -0.010777 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | 29330 | -0.010843 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | 25371 | -0.010858 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | 25596 | 0.022042 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | 25822 | 0.021265 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | 26049 | 0.030055 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | 26736 | -0.030141 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | 26967 | 0.022693 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | 27432 | 0.022537 |
| 2 1 2 1 | 13 3 1 4 | 237 171 | 28137 | -0.017525 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | 28612 | 0.013255 |
| 2 1 2 1 | 17 3 1 4 | 241 171 | 29091 | -0.010336 |
| 2 1 2 1 | 18 3 1 4 | 242 171 | 29332 | -0.010848 |
| 2 1 2 1 | 2 6 1 4 | 226 174 | 25599 | 0.009784 |
| 2 1 2 1 | 3 6 1 4 | 227 174 | 25825 | 0.008551 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | 26052 | 0.013624 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | 26739 | -0.011988 |
| 2 1 2 1 | 8 6 1 4 | 232 174 | 26970 | 0.010853 |
| 2 1 2 1 | 10 6 1 4 | 234 174 | 27435 | 0.009638 |
| 2 1 2 1 | 4 7 1 4 | 228 175 | 26053 | 0.008456 |
| 3 1 3 1 | 16 1 1 3 | 271 113 | 36698 | 0.008772 |
| 3 1 3 1 | 16 3 1 3 | 271 115 | 36700 | 0.008502 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | 32809 | -0.011740 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | 33065 | 0.023034 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.022730 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | 0.030100 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.031924 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | 34622 | 0.021340 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | 35149 | 0.022791 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | 35947 | -0.017818 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | 36484 | 0.013124 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | 37025 | -0.010777 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | 37297 | -0.010843 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | 32811 | -0.010858 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | 33067 | 0.022042 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | 33324 | 0.021265 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | 33582 | 0.030055 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | 34362 | -0.030141 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | 34624 | 0.022693 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | 35151 | 0.022537 |
| 3 1 3 1 | 13 3 1 4 | 268 171 | 35949 | -0.017525 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | 36486 | 0.013255 |
| 3 1 3 1 | 17 3 1 4 | 272 171 | 37027 | -0.010336 |
| 3 1 3 1 | 18 3 1 4 | 273 171 | 37299 | -0.010848 |
| 3 1 3 1 | 2 6 1 4 | 257 174 | 33070 | 0.009784 |
| 3 1 3 1 | 3 6 1 4 | 258 174 | 33327 | 0.008551 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | 33585 | 0.013624 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | 34365 | -0.011988 |
| 3 1 3 1 | 8 6 1 4 | 263 174 | 34627 | 0.010853 |
| 3 1 3 1 | 10 6 1 4 | 265 174 | 35154 | 0.009638 |
| 3 1 3 1 | 4 7 1 4 | 259 175 | 33586 | 0.008456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.195651
Printed all double excitations greater than 0.008297
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 175594
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2573545031 7.0029722619
2 0.3402876788 9.2596987703
3 0.3796818682 10.3316691930
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.817789640742120
@@ 1 2 -106.734856465013877
@@ 1 3 -106.695462275642569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4789 %
Double Excitation Contribution (+/-): 0.4439 % / 1.0773 %
||T1||/||T2|| : 8.0461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.721223 |
| 1 1 | 3 4 | 171 | | -0.556167 |
| 1 1 | 6 4 | 174 | | -0.212606 |
| 1 1 | 7 4 | 175 | | -0.208397 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | -0.005396 |
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.006539 |
| 1 1 1 1 | 28 1 4 3 | 196 113 | (+) 19223 | -0.005362 |
| 1 1 1 1 | 29 1 4 3 | 197 113 | (-) 19419 | -0.005083 |
| 1 1 1 1 | 14 3 4 3 | 182 115 | (+) 16586 | 0.004994 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.007800 |
| 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | 0.005936 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.009292 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | 0.007132 |
| 1 1 1 1 | 1 15 4 3 | 169 127 | (-) 14323 | 0.005308 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.006908 |
| 1 1 1 1 | 3 24 4 3 | 171 136 | (-) 14671 | -0.005202 |
| 1 1 1 1 | 1 25 4 3 | 169 137 | (-) 14333 | -0.005597 |
| 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | -0.005674 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.006383 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.014516 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.020307 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.012952 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.007933 |
| 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | 0.012565 |
| 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | -0.006944 |
| 1 1 1 1 | 26 1 4 4 | 194 169 | (-) 18890 | -0.006829 |
| 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | 0.009946 |
| 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | 0.005170 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.010261 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.015113 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.009308 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.006272 |
| 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | -0.009732 |
| 1 1 1 1 | 24 3 4 4 | 192 171 | (-) 18507 | 0.005054 |
| 1 1 1 1 | 26 3 4 4 | 194 171 | (-) 18892 | 0.005664 |
| 1 1 1 1 | 29 3 4 4 | 197 171 | (-) 19477 | -0.007463 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | -0.005301 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | -0.005489 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.005006 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.006335 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.010235 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.012996 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.009806 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.011822 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.014197 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.017801 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.013567 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.016663 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.010883 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.013541 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.010353 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.012752 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.007825 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.009883 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.005850 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.007553 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | -0.005703 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | -0.006157 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.007451 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.010145 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.007024 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.008769 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.010839 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.014198 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.009755 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.012338 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | -0.008872 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.011161 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.007871 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.009835 |
| 2 1 2 1 | 13 3 1 4 | 237 171 | (+) 28137 | 0.005914 |
| 2 1 2 1 | 13 3 1 4 | 237 171 | (-) 28137 | 0.007580 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.005924 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.005981 |
| 2 1 2 1 | 8 6 1 4 | 232 174 | (-) 26970 | -0.005204 |
| 2 1 2 1 | 4 7 1 4 | 228 175 | (-) 26053 | -0.005209 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.005006 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.006335 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.010235 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.012996 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.009806 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.011822 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.014197 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.017801 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.013567 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.016663 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.010883 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.013541 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.010353 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.012752 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.007825 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.009883 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.005850 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.007553 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | -0.005703 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | -0.006157 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.007451 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.010145 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.007024 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.008769 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.010839 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.014198 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.009755 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.012338 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | -0.008872 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.011161 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.007871 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.009835 |
| 3 1 3 1 | 13 3 1 4 | 268 171 | (+) 35949 | 0.005914 |
| 3 1 3 1 | 13 3 1 4 | 268 171 | (-) 35949 | 0.007580 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.005924 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.005981 |
| 3 1 3 1 | 8 6 1 4 | 263 174 | (-) 34627 | -0.005204 |
| 3 1 3 1 | 4 7 1 4 | 259 175 | (-) 33586 | -0.005209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.198473
Printed all double excitations greater than 0.004933
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4925 %
Double Excitation Contribution (+/-): 0.4498 % / 1.0577 %
||T1||/||T2|| : 8.0829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.789749 |
| 1 1 | 4 4 | 172 | | -0.429056 |
| 1 1 | 6 4 | 174 | | -0.219014 |
| 1 1 | 7 4 | 175 | | 0.215278 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 4 3 | 176 114 | (+) 15514 | -0.005698 |
| 1 1 1 1 | 14 2 4 3 | 182 114 | (+) 16585 | -0.007068 |
| 1 1 1 1 | 24 2 4 3 | 192 114 | (+) 18450 | 0.005027 |
| 1 1 1 1 | 28 2 4 3 | 196 114 | (+) 19224 | -0.005593 |
| 1 1 1 1 | 29 2 4 3 | 197 114 | (-) 19420 | -0.005231 |
| 1 1 1 1 | 2 8 4 3 | 170 120 | (-) 14485 | -0.008494 |
| 1 1 1 1 | 2 14 4 3 | 170 126 | (-) 14491 | -0.010135 |
| 1 1 1 1 | 4 14 4 3 | 172 126 | (-) 14832 | 0.005416 |
| 1 1 1 1 | 2 15 4 3 | 170 127 | (-) 14492 | 0.005674 |
| 1 1 1 1 | 2 24 4 3 | 170 136 | (-) 14501 | 0.007895 |
| 1 1 1 1 | 2 25 4 3 | 170 137 | (-) 14502 | -0.005837 |
| 1 1 1 1 | 2 31 4 3 | 170 143 | (-) 14508 | -0.006518 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.007591 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.008031 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.016894 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.023300 |
| 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | -0.016295 |
| 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | -0.008067 |
| 1 1 1 1 | 21 2 4 4 | 189 170 | (-) 17936 | 0.013510 |
| 1 1 1 1 | 24 2 4 4 | 192 170 | (-) 18506 | -0.008512 |
| 1 1 1 1 | 26 2 4 4 | 194 170 | (-) 18891 | -0.006377 |
| 1 1 1 1 | 29 2 4 4 | 197 170 | (-) 19476 | 0.011570 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.004992 |
| 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | -0.008373 |
| 1 1 1 1 | 13 4 4 4 | 181 172 | (-) 16462 | -0.012073 |
| 1 1 1 1 | 16 4 4 4 | 184 172 | (-) 17008 | 0.008242 |
| 1 1 1 1 | 21 4 4 4 | 189 172 | (-) 17938 | -0.007315 |
| 1 1 1 1 | 29 4 4 4 | 197 172 | (-) 19478 | -0.006125 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | -0.005954 |
| 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | 0.005480 |
| 1 1 1 1 | 16 7 4 4 | 184 175 | (-) 17011 | -0.005338 |
| 2 1 2 1 | 16 2 1 3 | 240 114 | (-) 28794 | 0.005355 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (+) 25370 | -0.005805 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | -0.006729 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | 0.011399 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.013234 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.011542 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.013710 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | 0.014583 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | 0.017449 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | -0.016387 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.019578 |
| 2 1 2 1 | 8 2 1 4 | 232 170 | (+) 26966 | 0.009871 |
| 2 1 2 1 | 8 2 1 4 | 232 170 | (-) 26966 | 0.012435 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | (+) 27431 | 0.011387 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | (-) 27431 | 0.013850 |
| 2 1 2 1 | 13 2 1 4 | 237 170 | (+) 28136 | -0.008694 |
| 2 1 2 1 | 13 2 1 4 | 237 170 | (-) 28136 | -0.010827 |
| 2 1 2 1 | 15 2 1 4 | 239 170 | (+) 28611 | 0.006065 |
| 2 1 2 1 | 15 2 1 4 | 239 170 | (-) 28611 | 0.007930 |
| 2 1 2 1 | 17 2 1 4 | 241 170 | (+) 29090 | -0.006026 |
| 2 1 2 1 | 17 2 1 4 | 241 170 | (-) 29090 | -0.006732 |
| 2 1 2 1 | 18 2 1 4 | 242 170 | (-) 29331 | -0.006518 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | -0.006113 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | -0.007198 |
| 2 1 2 1 | 3 4 1 4 | 227 172 | (+) 25823 | -0.005233 |
| 2 1 2 1 | 3 4 1 4 | 227 172 | (-) 25823 | -0.007234 |
| 2 1 2 1 | 4 4 1 4 | 228 172 | (+) 26050 | -0.008075 |
| 2 1 2 1 | 4 4 1 4 | 228 172 | (-) 26050 | -0.009633 |
| 2 1 2 1 | 7 4 1 4 | 231 172 | (+) 26737 | 0.008147 |
| 2 1 2 1 | 7 4 1 4 | 231 172 | (-) 26737 | 0.010386 |
| 2 1 2 1 | 8 4 1 4 | 232 172 | (+) 26968 | -0.005639 |
| 2 1 2 1 | 8 4 1 4 | 232 172 | (-) 26968 | -0.007004 |
| 2 1 2 1 | 10 4 1 4 | 234 172 | (+) 27433 | -0.006022 |
| 2 1 2 1 | 10 4 1 4 | 234 172 | (-) 27433 | -0.007441 |
| 2 1 2 1 | 13 4 1 4 | 237 172 | (-) 28138 | 0.005858 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | (+) 26739 | 0.004970 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | 0.005320 |
| 2 1 2 1 | 7 7 1 4 | 231 175 | (-) 26740 | -0.005709 |
| 3 1 3 1 | 16 2 1 3 | 271 114 | (-) 36699 | 0.005355 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (+) 32810 | -0.005805 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | -0.006729 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | 0.011399 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.013234 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.011542 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.013710 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | 0.014583 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | 0.017449 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | -0.016387 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.019578 |
| 3 1 3 1 | 8 2 1 4 | 263 170 | (+) 34623 | 0.009871 |
| 3 1 3 1 | 8 2 1 4 | 263 170 | (-) 34623 | 0.012435 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | (+) 35150 | 0.011387 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | (-) 35150 | 0.013850 |
| 3 1 3 1 | 13 2 1 4 | 268 170 | (+) 35948 | -0.008694 |
| 3 1 3 1 | 13 2 1 4 | 268 170 | (-) 35948 | -0.010827 |
| 3 1 3 1 | 15 2 1 4 | 270 170 | (+) 36485 | 0.006065 |
| 3 1 3 1 | 15 2 1 4 | 270 170 | (-) 36485 | 0.007930 |
| 3 1 3 1 | 17 2 1 4 | 272 170 | (+) 37026 | -0.006026 |
| 3 1 3 1 | 17 2 1 4 | 272 170 | (-) 37026 | -0.006732 |
| 3 1 3 1 | 18 2 1 4 | 273 170 | (-) 37298 | -0.006518 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | -0.006113 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | -0.007198 |
| 3 1 3 1 | 3 4 1 4 | 258 172 | (+) 33325 | -0.005233 |
| 3 1 3 1 | 3 4 1 4 | 258 172 | (-) 33325 | -0.007234 |
| 3 1 3 1 | 4 4 1 4 | 259 172 | (+) 33583 | -0.008075 |
| 3 1 3 1 | 4 4 1 4 | 259 172 | (-) 33583 | -0.009633 |
| 3 1 3 1 | 7 4 1 4 | 262 172 | (+) 34363 | 0.008147 |
| 3 1 3 1 | 7 4 1 4 | 262 172 | (-) 34363 | 0.010386 |
| 3 1 3 1 | 8 4 1 4 | 263 172 | (+) 34625 | -0.005639 |
| 3 1 3 1 | 8 4 1 4 | 263 172 | (-) 34625 | -0.007004 |
| 3 1 3 1 | 10 4 1 4 | 265 172 | (+) 35152 | -0.006022 |
| 3 1 3 1 | 10 4 1 4 | 265 172 | (-) 35152 | -0.007441 |
| 3 1 3 1 | 13 4 1 4 | 268 172 | (-) 35950 | 0.005858 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | (+) 34365 | 0.004970 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | 0.005320 |
| 3 1 3 1 | 7 7 1 4 | 262 175 | (-) 34366 | -0.005709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.198487
Printed all double excitations greater than 0.004911
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4241 %
Double Excitation Contribution (+/-): 0.4699 % / 1.1060 %
||T1||/||T2|| : 7.9028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.663118 |
| 1 1 | 3 4 | 171 | | 0.634194 |
| 1 1 | 6 4 | 174 | | 0.279095 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | -0.005176 |
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.006077 |
| 1 1 1 1 | 14 3 4 3 | 182 115 | (+) 16586 | -0.005687 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.007394 |
| 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | -0.006850 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.008662 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | -0.008151 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.006656 |
| 1 1 1 1 | 3 24 4 3 | 171 136 | (-) 14671 | 0.006157 |
| 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | -0.005485 |
| 1 1 1 1 | 3 31 4 3 | 171 143 | (-) 14678 | -0.005078 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.011829 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.017455 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.020138 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.013343 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.007081 |
| 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | 0.011544 |
| 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | -0.007069 |
| 1 1 1 1 | 26 1 4 4 | 194 169 | (-) 18890 | -0.005569 |
| 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | 0.009567 |
| 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | -0.007121 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.012729 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.018182 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.011931 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.006792 |
| 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | 0.010965 |
| 1 1 1 1 | 24 3 4 4 | 192 171 | (-) 18507 | -0.006366 |
| 1 1 1 1 | 26 3 4 4 | 194 171 | (-) 18892 | -0.005727 |
| 1 1 1 1 | 29 3 4 4 | 197 171 | (-) 19477 | 0.008912 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | 0.007190 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | 0.007800 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.005150 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.005792 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.010541 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.011499 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.010352 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.011575 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.013626 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.015184 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.014081 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.016362 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.009113 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.010853 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.009813 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.011678 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.007468 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.009135 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.005204 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.006738 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | -0.005527 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | -0.005568 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.005642 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.009112 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.011314 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.008867 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.010662 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.011938 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.015254 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.012296 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.015001 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.008929 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.011415 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.009079 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.011227 |
| 2 1 2 1 | 13 3 1 4 | 237 171 | (+) 28137 | -0.006898 |
| 2 1 2 1 | 13 3 1 4 | 237 171 | (-) 28137 | -0.008725 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | (+) 28612 | 0.005080 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | 0.006591 |
| 2 1 2 1 | 17 3 1 4 | 241 171 | (-) 29091 | -0.005144 |
| 2 1 2 1 | 18 3 1 4 | 242 171 | (-) 29332 | -0.005391 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | 0.005313 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.006998 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | -0.006177 |
| 2 1 2 1 | 8 6 1 4 | 232 174 | (-) 26970 | 0.005562 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.005150 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.005792 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.010541 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.011499 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.010352 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.011575 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.013626 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.015184 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.014081 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.016362 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.009113 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.010853 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.009813 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.011678 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.007468 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.009135 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.005204 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.006738 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | -0.005527 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | -0.005568 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.005642 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.009112 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.011314 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.008867 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.010662 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.011938 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.015254 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.012296 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.015001 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.008929 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.011415 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.009079 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.011227 |
| 3 1 3 1 | 13 3 1 4 | 268 171 | (+) 35949 | -0.006898 |
| 3 1 3 1 | 13 3 1 4 | 268 171 | (-) 35949 | -0.008725 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | (+) 36486 | 0.005080 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | 0.006591 |
| 3 1 3 1 | 17 3 1 4 | 272 171 | (-) 37027 | -0.005144 |
| 3 1 3 1 | 18 3 1 4 | 273 171 | (-) 37299 | -0.005391 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | 0.005313 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.006998 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | -0.006177 |
| 3 1 3 1 | 8 6 1 4 | 263 174 | (-) 34627 | 0.005562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.198418
Printed all double excitations greater than 0.005021
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3355236400 9.1300626795
2 0.3411504202 9.2831751583
3 0.4081284715 11.1057406449
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.739620503837330
@@ 2 2 -106.733993723603433
@@ 2 3 -106.667015672340781
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6974 %
Double Excitation Contribution : 4.3026 %
||T1||/||T2|| : 4.7161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.745144 |
| 2 1 | 2 4 | 95 | | -0.511214 |
| 2 1 | 3 4 | 96 | | -0.195758 |
| 2 1 | 4 4 | 97 | | -0.196853 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.043691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.195650
Printed all double excitations greater than 0.041485
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5474 %
Double Excitation Contribution : 4.4526 %
||T1||/||T2|| : 4.6324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.708585 |
| 1 2 | 3 1 | 127 | | -0.523786 |
| 1 2 | 6 1 | 130 | | -0.197376 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.044422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9041
Printed all single excitations greater than 0.195497
Printed all double excitations greater than 0.042202
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6878 %
Double Excitation Contribution : 4.3122 %
||T1||/||T2|| : 4.7106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.565797 |
| 2 1 | 2 4 | 95 | | 0.732121 |
| 2 1 | 4 4 | 97 | | 0.295940 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.042180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.195640
Printed all double excitations greater than 0.041532
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3334267622 9.0730037332
2 0.3365589060 9.1582337003
3 0.4068111538 11.0698946075
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.741717381595805
@@ 2 2 -106.738585237841789
@@ 2 3 -106.668332990017248
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5089 %
Double Excitation Contribution (+/-): 0.4145 % / 1.0767 %
||T1||/||T2|| : 8.1280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.733923 |
| 2 1 | 2 4 | 95 | | -0.523961 |
| 2 1 | 3 4 | 96 | | -0.203243 |
| 2 1 | 4 4 | 97 | | -0.213019 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 36 3 2 | 93 92 | (-) 17929 | 0.005044 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | 0.005568 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.008024 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.006617 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.009439 |
| 2 1 1 1 | 7 25 3 3 | 69 137 | (-) 26725 | 0.005308 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.007169 |
| 2 1 1 1 | 17 25 3 3 | 79 137 | (-) 26735 | -0.005467 |
| 2 1 1 1 | 20 25 3 3 | 82 137 | (+) 26738 | 0.005272 |
| 2 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.005920 |
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.006521 |
| 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.005425 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.006910 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.005346 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.017053 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.021551 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.005534 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.006399 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.010945 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.012769 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.010718 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.012462 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.014343 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.017041 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.014768 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.017587 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.010136 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.012456 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.010565 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.012797 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.008037 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.009979 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.005730 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.007427 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.005240 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.005924 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | 0.006099 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.004944 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.005257 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.011800 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.014777 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.009124 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.005719 |
| 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | 0.009006 |
| 2 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | -0.004983 |
| 2 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | 0.007008 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.008413 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.008052 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.007898 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.012626 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.009628 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.011804 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | -0.007486 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.009684 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.007486 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.008995 |
| 2 1 1 1 | 11 27 3 3 | 73 139 | (+) 27121 | 0.005769 |
| 2 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.006972 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.005243 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.007787 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.009231 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.007067 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.008406 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.010604 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.012616 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.009697 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.011772 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.007930 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.009552 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.007348 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.008929 |
| 2 1 1 1 | 11 27 4 3 | 104 139 | (+) 27152 | 0.005551 |
| 2 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.006911 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.005251 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | 0.005935 |
| 2 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | 0.005306 |
| 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.005028 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.005234 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | 0.005922 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.005533 |
| 1 1 2 1 | 12 36 1 2 | 136 92 | (-) 17972 | -0.004929 |
| 1 1 2 1 | 43 36 1 2 | 167 92 | (-) 18003 | -0.004934 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.014151 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.007770 |
| 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.012649 |
| 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.007564 |
| 1 1 2 1 | 12 25 1 3 | 136 137 | (-) 26792 | 0.006282 |
| 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.010350 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.005727 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.007174 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.012437 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.009508 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.012407 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.013139 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.017063 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.014778 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.017722 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.009950 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.012504 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.010659 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.012862 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | -0.008155 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.010041 |
| 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | 0.005652 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | 0.006636 |
| 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.005234 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.005833 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.007446 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | (+) 26839 | -0.005361 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | 0.005928 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | (-) 26840 | 0.006110 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.004984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.198503
Printed all double excitations greater than 0.004884
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5934 %
Double Excitation Contribution (+/-): 0.3569 % / 1.0498 %
||T1||/||T2|| : 8.3721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.693680 |
| 1 2 | 3 1 | 127 | | -0.525300 |
| 2 1 | 1 4 | 94 | | 0.223329 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.004970 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.006542 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.005199 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.005359 |
| 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | -0.007162 |
| 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | -0.008375 |
| 2 1 1 1 | 31 14 4 4 | 124 182 | (-) 35600 | 0.005775 |
| 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.006849 |
| 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.014298 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.013601 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.020243 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.019180 |
| 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | -0.015897 |
| 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | -0.014960 |
| 2 1 1 1 | 29 15 1 4 | 29 183 | (-) 35701 | 0.010895 |
| 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | -0.008371 |
| 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.007738 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.004897 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.006132 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.010032 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.012517 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | 0.009385 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.011276 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.013875 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.017081 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.012735 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.015408 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | 0.010520 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | -0.012849 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | 0.009589 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | -0.011743 |
| 2 1 1 1 | 29 15 2 4 | 60 183 | (+) 35732 | -0.007088 |
| 2 1 1 1 | 29 15 2 4 | 60 183 | (-) 35732 | 0.008627 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (+) 35734 | 0.005440 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | -0.006557 |
| 2 1 1 1 | 2 15 3 4 | 64 183 | (+) 35736 | -0.004785 |
| 2 1 1 1 | 2 15 3 4 | 64 183 | (-) 35736 | 0.005916 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | -0.004754 |
| 2 1 1 1 | 30 17 3 4 | 92 185 | (-) 36156 | 0.005421 |
| 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | 0.006355 |
| 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.004865 |
| 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.010436 |
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.009822 |
| 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.015241 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | -0.013893 |
| 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | 0.012474 |
| 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.011232 |
| 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | -0.008144 |
| 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.006416 |
| 2 1 1 1 | 17 18 1 4 | 17 186 | (-) 36277 | -0.005636 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.007176 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.009593 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.006564 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.008206 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.010427 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.013399 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | 0.008941 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | -0.011172 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | -0.008465 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | 0.010459 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.007166 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.008916 |
| 2 1 1 1 | 13 18 2 4 | 44 186 | (+) 36304 | 0.005259 |
| 2 1 1 1 | 13 18 2 4 | 44 186 | (-) 36304 | -0.006508 |
| 2 1 1 1 | 15 18 2 4 | 46 186 | (-) 36306 | 0.005072 |
| 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | 0.005776 |
| 2 1 1 1 | 20 22 3 4 | 82 190 | (-) 37126 | 0.005354 |
| 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | 0.005707 |
| 2 1 1 1 | 20 22 4 4 | 113 190 | (-) 37157 | 0.004965 |
| 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | -0.009704 |
| 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | 0.006528 |
| 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | -0.012894 |
| 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | 0.009254 |
| 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | -0.006114 |
| 2 1 1 1 | 26 39 4 4 | 119 207 | (+) 40495 | 0.005108 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.005090 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.005362 |
| 1 1 2 1 | 1 14 1 4 | 125 182 | (-) 35601 | -0.005094 |
| 1 1 2 1 | 33 14 1 4 | 157 182 | (-) 35633 | 0.004774 |
| 1 1 2 1 | 35 14 1 4 | 159 182 | (-) 35635 | -0.005485 |
| 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | -0.012685 |
| 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | -0.015408 |
| 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | 0.009981 |
| 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | 0.005881 |
| 1 1 2 1 | 53 14 1 4 | 177 182 | (-) 35653 | -0.008977 |
| 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | 0.009200 |
| 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | 0.011300 |
| 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | -0.006872 |
| 1 1 2 1 | 37 17 1 4 | 161 185 | (-) 36225 | 0.006916 |
| 1 1 2 1 | 45 17 1 4 | 169 185 | (-) 36233 | 0.005261 |
| 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | -0.005239 |
| 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | 0.008105 |
| 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | -0.005412 |
| 1 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | -0.006182 |
| 1 1 2 1 | 39 56 1 4 | 163 224 | (-) 43871 | -0.006287 |
| 1 1 2 1 | 41 56 1 4 | 165 224 | (-) 43873 | 0.004769 |
| 4 1 3 1 | 2 14 1 4 | 182 182 | (-) 35658 | 0.005198 |
| 4 1 3 1 | 5 14 1 4 | 185 182 | (-) 35661 | -0.007240 |
| 4 1 3 1 | 13 43 1 4 | 193 211 | (+) 41353 | -0.007797 |
| 4 1 3 1 | 15 43 1 4 | 195 211 | (+) 41355 | 0.005987 |
| 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.006287 |
| 1 3 2 3 | 55 20 1 1 | 179 275 | (-) 53883 | 0.004769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9032
Printed all single excitations greater than 0.198588
Printed all double excitations greater than 0.004744
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4557 %
Double Excitation Contribution (+/-): 0.4533 % / 1.0910 %
||T1||/||T2|| : 7.9845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.593590 |
| 2 1 | 2 4 | 95 | | 0.723743 |
| 2 1 | 4 4 | 97 | | 0.307288 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.006558 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.005420 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.007734 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.006016 |
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.005169 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.005461 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.014202 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.017968 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.005230 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.008885 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.010222 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.009173 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.010497 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.011311 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.013413 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.012665 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.014882 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.007647 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.009569 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.008731 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.010556 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.006668 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.008268 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.006078 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.005094 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | 0.005029 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.006254 |
| 2 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | -0.005190 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.006692 |
| 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.005008 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.016450 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.020861 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013391 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.007816 |
| 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.012483 |
| 2 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | 0.007162 |
| 2 1 1 1 | 30 27 1 3 | 30 139 | (-) 27078 | 0.006475 |
| 2 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.010010 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.007762 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.011221 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.011115 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.012172 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.010117 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.016804 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.014030 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.016842 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | 0.009875 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.012885 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.010430 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.012629 |
| 2 1 1 1 | 11 27 3 3 | 73 139 | (+) 27121 | -0.007992 |
| 2 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | 0.009761 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (+) 27123 | 0.005756 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007315 |
| 2 1 1 1 | 15 27 3 3 | 77 139 | (+) 27125 | -0.005029 |
| 2 1 1 1 | 15 27 3 3 | 77 139 | (-) 27125 | 0.005663 |
| 2 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | 0.005990 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.005436 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.006254 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | 0.010786 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.012658 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.010229 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.011936 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.014374 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.017140 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.013977 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.016783 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.010516 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.012814 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.010315 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.012532 |
| 2 1 1 1 | 11 27 4 3 | 104 139 | (+) 27152 | -0.007815 |
| 2 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | 0.009715 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | 0.005675 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007328 |
| 2 1 1 1 | 15 27 4 3 | 108 139 | (-) 27156 | 0.005665 |
| 2 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | 0.005988 |
| 2 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | -0.007926 |
| 2 1 1 1 | 9 30 1 3 | 9 142 | (-) 27645 | -0.005154 |
| 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | -0.007052 |
| 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.005983 |
| 2 1 1 1 | 21 30 2 3 | 52 142 | (-) 27688 | -0.006390 |
| 2 1 1 1 | 23 30 2 3 | 54 142 | (-) 27690 | -0.005143 |
| 2 1 1 1 | 15 30 3 3 | 77 142 | (-) 27713 | -0.005287 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (+) 27715 | 0.006182 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | -0.007576 |
| 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.005988 |
| 2 1 1 1 | 21 30 3 3 | 83 142 | (+) 27719 | 0.005162 |
| 2 1 1 1 | 21 30 3 3 | 83 142 | (-) 27719 | -0.006201 |
| 2 1 1 1 | 23 30 3 3 | 85 142 | (-) 27721 | -0.004996 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.012274 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.006173 |
| 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.010270 |
| 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.006471 |
| 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.008705 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.014363 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.010990 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.008828 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.010495 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.013388 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.013691 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.012818 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.014971 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.007942 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.009619 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.008727 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.010585 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | -0.006646 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.008302 |
| 1 1 2 1 | 28 26 1 3 | 152 138 | (+) 27004 | 0.005408 |
| 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | -0.007853 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (+) 27010 | 0.006455 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | -0.009256 |
| 1 1 2 1 | 35 26 1 3 | 159 138 | (-) 27011 | 0.005244 |
| 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | 0.006935 |
| 1 1 2 1 | 45 26 1 3 | 169 138 | (-) 27021 | -0.005430 |
| 1 1 2 1 | 48 26 1 3 | 172 138 | (+) 27024 | 0.005305 |
| 1 1 2 1 | 51 26 1 3 | 175 138 | (-) 27027 | -0.005726 |
| 4 1 3 1 | 3 37 1 2 | 183 93 | (-) 18215 | 0.005014 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.006122 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | 0.005120 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | (-) 26840 | 0.005053 |
| 4 1 3 1 | 11 29 1 3 | 191 141 | (-) 27631 | -0.006234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198450
Printed all double excitations greater than 0.004971
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3355236400 9.1300626795
2 0.3411504202 9.2831751583
3 0.4081284715 11.1057406449
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.739620503837344
@@ 3 2 -106.733993723603376
@@ 3 3 -106.667015672340781
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6974 %
Double Excitation Contribution : 4.3026 %
||T1||/||T2|| : 4.7161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.745144 |
| 3 1 | 2 4 | 95 | | -0.511214 |
| 3 1 | 3 4 | 96 | | -0.195758 |
| 3 1 | 4 4 | 97 | | -0.196853 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.043691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.195650
Printed all double excitations greater than 0.041485
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5474 %
Double Excitation Contribution : 4.4526 %
||T1||/||T2|| : 4.6324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.708585 |
| 1 3 | 3 1 | 143 | | -0.523786 |
| 1 3 | 6 1 | 146 | | -0.197376 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.044422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9041
Printed all single excitations greater than 0.195497
Printed all double excitations greater than 0.042202
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6878 %
Double Excitation Contribution : 4.3122 %
||T1||/||T2|| : 4.7106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.565797 |
| 3 1 | 2 4 | 95 | | 0.732121 |
| 3 1 | 4 4 | 97 | | 0.295940 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.042180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.195640
Printed all double excitations greater than 0.041532
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3334267622 9.0730037332
2 0.3365589060 9.1582337003
3 0.4068111538 11.0698946075
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.741717381595805
@@ 3 2 -106.738585237841747
@@ 3 3 -106.668332990017262
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5089 %
Double Excitation Contribution (+/-): 0.4145 % / 1.0767 %
||T1||/||T2|| : 8.1280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.733923 |
| 3 1 | 2 4 | 95 | | -0.523961 |
| 3 1 | 3 4 | 96 | | -0.203243 |
| 3 1 | 4 4 | 97 | | -0.213019 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 36 3 2 | 93 92 | (-) 17929 | 0.005044 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | 0.005568 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.008024 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.006617 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.009439 |
| 3 1 1 1 | 7 25 3 3 | 69 137 | (-) 26725 | 0.005308 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.007169 |
| 3 1 1 1 | 17 25 3 3 | 79 137 | (-) 26735 | -0.005467 |
| 3 1 1 1 | 20 25 3 3 | 82 137 | (+) 26738 | 0.005272 |
| 3 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.005920 |
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.006521 |
| 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.005425 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.006910 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.005346 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.017053 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.021551 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.005727 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.007174 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.012437 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.009508 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.012407 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.013139 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.017063 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.014778 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.017722 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.009950 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.012504 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.010659 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.012862 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.008155 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.010041 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.005833 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.007446 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.005361 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.005928 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | 0.006110 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.004944 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.005257 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.011800 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.014777 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.009124 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.005719 |
| 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | 0.009006 |
| 3 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | -0.004983 |
| 3 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | 0.007008 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.009231 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.008406 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.012616 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.011772 |
| 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.009552 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.008929 |
| 3 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.006911 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.005251 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.008413 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.008052 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.007898 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.012626 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.009628 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.011804 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.007486 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.009684 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.007486 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.008995 |
| 3 1 1 1 | 11 27 4 3 | 104 139 | (+) 27152 | 0.005769 |
| 3 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.006972 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.005243 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | 0.005935 |
| 3 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | 0.005306 |
| 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.005234 |
| 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.005028 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | 0.005922 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.005533 |
| 4 1 2 1 | 12 36 1 2 | 136 92 | (-) 17972 | -0.004934 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.014151 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.007770 |
| 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.012649 |
| 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.007564 |
| 4 1 2 1 | 12 25 1 3 | 136 137 | (-) 26792 | 0.006282 |
| 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.010350 |
| 1 1 3 1 | 27 36 1 2 | 167 92 | (-) 18003 | -0.004929 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.006399 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.012769 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.012462 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.017041 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.017587 |
| 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.012456 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.012797 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.009979 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.007427 |
| 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | 0.005924 |
| 1 1 3 1 | 44 25 1 3 | 184 137 | (-) 26840 | 0.006099 |
| 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | 0.005652 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | 0.006636 |
| 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.004984 |
| 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.005234 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.005534 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.010945 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.010718 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.014343 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.014768 |
| 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.010136 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.010565 |
| 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | 0.008037 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.005730 |
| 4 2 1 1 | 6 8 4 4 | 54 101 | (+) 68710 | 0.005240 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.007787 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.007067 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.010604 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.009697 |
| 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | 0.007930 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.007348 |
| 2 2 3 1 | 25 9 1 4 | 120 102 | (+) 68902 | -0.005551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.198503
Printed all double excitations greater than 0.004884
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5934 %
Double Excitation Contribution (+/-): 0.3569 % / 1.0498 %
||T1||/||T2|| : 8.3721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.693680 |
| 1 3 | 3 1 | 143 | | -0.525300 |
| 3 1 | 1 4 | 94 | | 0.223329 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.004970 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.006542 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.005090 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.005362 |
| 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.006287 |
| 3 1 1 1 | 8 26 2 4 | 39 194 | (-) 37867 | 0.004769 |
| 3 1 1 1 | 29 38 1 4 | 29 206 | (-) 40209 | 0.004774 |
| 3 1 1 1 | 31 38 1 4 | 31 206 | (-) 40211 | -0.005485 |
| 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | -0.012685 |
| 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | -0.015408 |
| 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | 0.009981 |
| 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | 0.005881 |
| 3 1 1 1 | 18 38 2 4 | 49 206 | (-) 40229 | -0.008977 |
| 3 1 1 1 | 23 38 2 4 | 54 206 | (-) 40234 | 0.005198 |
| 3 1 1 1 | 26 38 2 4 | 57 206 | (-) 40237 | -0.007240 |
| 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.006132 |
| 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.012517 |
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.011276 |
| 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.017081 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.015408 |
| 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | -0.012849 |
| 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | -0.011743 |
| 3 1 1 1 | 4 38 4 4 | 97 206 | (-) 40277 | 0.008627 |
| 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | -0.006557 |
| 3 1 1 1 | 8 38 4 4 | 101 206 | (-) 40281 | 0.005916 |
| 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.006849 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.014298 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.013601 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.020243 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.019180 |
| 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | -0.015897 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | -0.004754 |
| 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | 0.009200 |
| 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | 0.011300 |
| 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | -0.006872 |
| 3 1 1 1 | 2 41 2 4 | 33 209 | (-) 40801 | 0.006916 |
| 3 1 1 1 | 10 41 2 4 | 41 209 | (-) 40809 | 0.005261 |
| 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.009593 |
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.008206 |
| 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.013399 |
| 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | -0.011172 |
| 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | 0.010459 |
| 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.008916 |
| 3 1 1 1 | 19 41 3 4 | 81 209 | (-) 40849 | -0.006508 |
| 3 1 1 1 | 21 41 3 4 | 83 209 | (-) 40851 | 0.005072 |
| 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.004865 |
| 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.010436 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.009822 |
| 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.015241 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | -0.013893 |
| 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | 0.012474 |
| 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.011232 |
| 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | -0.008144 |
| 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.006416 |
| 3 1 1 1 | 23 41 4 4 | 116 209 | (-) 40884 | -0.005636 |
| 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | -0.005239 |
| 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | -0.014960 |
| 4 1 2 1 | 4 38 1 4 | 128 206 | (-) 40308 | 0.010895 |
| 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | -0.008371 |
| 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.007738 |
| 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | -0.012894 |
| 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | 0.009254 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.005199 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.005359 |
| 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | -0.007162 |
| 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | -0.008375 |
| 1 1 3 1 | 52 37 1 4 | 192 205 | (-) 40176 | 0.005775 |
| 1 1 3 1 | 53 37 1 4 | 193 205 | (-) 40177 | -0.005094 |
| 1 1 3 1 | 20 40 1 4 | 160 208 | (-) 40732 | 0.005421 |
| 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | 0.006355 |
| 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | 0.005707 |
| 1 1 3 1 | 10 45 1 4 | 150 213 | (-) 41702 | 0.004965 |
| 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | 0.005776 |
| 1 1 3 1 | 41 45 1 4 | 181 213 | (-) 41733 | 0.005354 |
| 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | -0.009704 |
| 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | 0.006528 |
| 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | -0.006114 |
| 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | 0.008105 |
| 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | -0.005412 |
| 3 2 1 2 | 3 11 3 1 | 65 235 | (+) 45929 | -0.007797 |
| 3 2 1 2 | 5 11 3 1 | 67 235 | (+) 45931 | 0.005987 |
| 3 2 1 2 | 1 23 1 1 | 1 247 | (+) 48217 | -0.006182 |
| 3 2 1 2 | 4 24 2 1 | 35 248 | (-) 48447 | 0.006287 |
| 3 2 1 2 | 6 24 2 1 | 37 248 | (-) 48449 | -0.004769 |
| 1 2 3 2 | 47 6 1 1 | 187 230 | (+) 45071 | 0.005108 |
| 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.010032 |
| 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.007176 |
| 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.013875 |
| 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.010427 |
| 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.012735 |
| 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | -0.008941 |
| 4 1 1 2 | 7 44 4 1 | 55 168 | (+) 77153 | 0.007088 |
| 4 1 1 2 | 9 44 4 1 | 57 168 | (+) 77155 | -0.005259 |
| 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | -0.010520 |
| 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | 0.008465 |
| 3 1 2 2 | 5 47 1 1 | 69 171 | (+) 77545 | -0.005440 |
| 3 1 2 2 | 19 50 1 1 | 83 174 | (+) 77937 | 0.004785 |
| 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.004897 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | -0.009385 |
| 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.006564 |
| 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | -0.009589 |
| 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.007166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9032
Printed all single excitations greater than 0.198588
Printed all double excitations greater than 0.004744
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4557 %
Double Excitation Contribution (+/-): 0.4533 % / 1.0910 %
||T1||/||T2|| : 7.9845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.593590 |
| 3 1 | 2 4 | 95 | | 0.723743 |
| 3 1 | 4 4 | 97 | | 0.307288 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.006558 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.005420 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.007734 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.006016 |
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.005169 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.005461 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.014202 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.017968 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.014363 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.010990 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.008828 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.010495 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.013388 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.013691 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.012818 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.014971 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.007942 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.009619 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.008727 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.010585 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.006646 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.008302 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.006122 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.005120 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | 0.005053 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.006254 |
| 3 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | -0.005190 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.006692 |
| 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.005008 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.016450 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.020861 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013391 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.007816 |
| 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.012483 |
| 3 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | 0.007162 |
| 3 1 1 1 | 30 27 1 3 | 30 139 | (-) 27078 | 0.006475 |
| 3 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.010010 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.006254 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.012658 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.011936 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.017140 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.016783 |
| 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.012814 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.012532 |
| 3 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | 0.009715 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007328 |
| 3 1 1 1 | 15 27 3 3 | 77 139 | (-) 27125 | 0.005665 |
| 3 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | 0.005988 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.007762 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.011221 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.011115 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.012172 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.010117 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.016804 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.014030 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.016842 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.009875 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.012885 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.010430 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.012629 |
| 3 1 1 1 | 11 27 4 3 | 104 139 | (+) 27152 | -0.007992 |
| 3 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | 0.009761 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | 0.005756 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007315 |
| 3 1 1 1 | 15 27 4 3 | 108 139 | (+) 27156 | -0.005029 |
| 3 1 1 1 | 15 27 4 3 | 108 139 | (-) 27156 | 0.005663 |
| 3 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | 0.005990 |
| 3 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | -0.007926 |
| 3 1 1 1 | 9 30 1 3 | 9 142 | (-) 27645 | -0.005154 |
| 3 1 1 1 | 15 30 2 3 | 46 142 | (-) 27682 | -0.005287 |
| 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | -0.007576 |
| 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.005988 |
| 3 1 1 1 | 21 30 2 3 | 52 142 | (-) 27688 | -0.006201 |
| 3 1 1 1 | 23 30 2 3 | 54 142 | (-) 27690 | -0.004996 |
| 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | -0.007052 |
| 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.005983 |
| 3 1 1 1 | 21 30 3 3 | 83 142 | (-) 27719 | -0.006390 |
| 3 1 1 1 | 23 30 3 3 | 85 142 | (-) 27721 | -0.005143 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.012274 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.006173 |
| 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.010270 |
| 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.006471 |
| 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.008705 |
| 1 1 3 1 | 43 37 1 2 | 183 93 | (-) 18215 | 0.005014 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.005230 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.010222 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.010497 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.013413 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.014882 |
| 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.009569 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.010556 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.008268 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.006078 |
| 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | 0.005094 |
| 1 1 3 1 | 44 25 1 3 | 184 137 | (-) 26840 | 0.005029 |
| 1 1 3 1 | 12 26 1 3 | 152 138 | (+) 27004 | 0.005408 |
| 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | -0.007853 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (+) 27010 | 0.006455 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | -0.009256 |
| 1 1 3 1 | 19 26 1 3 | 159 138 | (-) 27011 | 0.005244 |
| 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | 0.006935 |
| 1 1 3 1 | 29 26 1 3 | 169 138 | (-) 27021 | -0.005430 |
| 1 1 3 1 | 32 26 1 3 | 172 138 | (+) 27024 | 0.005305 |
| 1 1 3 1 | 35 26 1 3 | 175 138 | (-) 27027 | -0.005726 |
| 1 1 3 1 | 51 29 1 3 | 191 141 | (-) 27631 | -0.006234 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.008885 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.009173 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.011311 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.012665 |
| 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.007647 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.008731 |
| 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | 0.006668 |
| 4 2 1 1 | 3 13 1 4 | 3 106 | (+) 69289 | -0.005162 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.005436 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | -0.010786 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.010229 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.014374 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.013977 |
| 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | -0.010516 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.010315 |
| 2 2 3 1 | 25 9 1 4 | 120 102 | (+) 68902 | 0.007815 |
| 2 2 3 1 | 27 9 1 4 | 122 102 | (+) 68904 | -0.005675 |
| 2 2 3 1 | 30 12 1 4 | 125 105 | (+) 69285 | -0.006182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198450
Printed all double excitations greater than 0.004971
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 74578
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4129302108 11.2364026167
2 0.4143838279 11.2759575518
3 0.4420827946 12.0296847757
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.662213933083208
@@ 4 2 -106.660760315921308
@@ 4 3 -106.633061349263215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6755 %
Double Excitation Contribution : 4.3245 %
||T1||/||T2|| : 4.7036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.546196 |
| 2 3 | 2 1 | 97 | | -0.369557 |
| 3 2 | 1 1 | 65 | | 0.546196 |
| 3 2 | 2 1 | 66 | | -0.369557 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 14 1 1 3 | 154 63 | 12306 | -0.009939 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | -0.009864 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | -0.009864 |
| 3 1 1 2 | 1 46 3 1 | 63 170 | 33187 | 0.009939 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.011202 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.013021 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.009171 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.012637 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.024124 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.022848 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.032094 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.031613 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.023790 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.008392 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.023555 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.017205 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.012828 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012544 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.010933 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.020216 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.018982 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.026005 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.025605 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.018485 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.018378 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.013583 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.009976 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.009606 |
| 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | -0.009229 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.009890 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.017526 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.015273 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.022791 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.020455 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.017160 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.015703 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.011351 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.008585 |
| 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | -0.008414 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.020813 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.024874 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.017151 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.008424 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | 0.013679 |
| 4 1 1 1 | 9 50 2 4 | 25 218 | 65783 | 0.011752 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.010933 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.020216 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.018982 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.026005 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.025605 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.018485 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.018378 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.013265 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.015799 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.010032 |
| 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | -0.009229 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.015703 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.011351 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.008585 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.008674 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | 0.008871 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.020813 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.024874 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.017151 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.008424 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | -0.008677 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.009118 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.015348 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.012750 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.019208 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.016475 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.013968 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.012381 |
| 3 1 2 1 | 20 38 1 3 | 84 150 | 57274 | 0.009015 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.008674 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.011202 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.013021 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.009171 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.013583 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.009976 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.009606 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.012637 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.024124 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.022848 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.032094 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.031613 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.023790 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.008392 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.023555 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.009118 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.015348 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.012750 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.019208 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.016475 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.013968 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | 0.013679 |
| 2 1 3 1 | 10 35 1 3 | 105 147 | 56917 | 0.011752 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.013265 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.015799 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.010032 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.009270 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.008871 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.017205 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.012828 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012544 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | -0.008677 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.012381 |
| 2 1 3 1 | 4 52 1 4 | 99 220 | 66109 | 0.009015 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.009890 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.017526 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.015273 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.022791 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.020455 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.017160 |
| 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | -0.008414 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.009270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.195628
Printed all double excitations greater than 0.008318
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8593 %
Double Excitation Contribution : 4.1407 %
||T1||/||T2|| : 4.8115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | -0.549180 |
| 2 3 | 2 1 | 97 | | 0.367246 |
| 3 2 | 1 1 | 65 | | 0.549180 |
| 3 2 | 2 1 | 66 | | -0.367246 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 14 1 1 3 | 154 63 | 12306 | -0.010011 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | -0.010011 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | 0.010011 |
| 3 1 1 2 | 1 46 3 1 | 63 170 | 33187 | -0.010011 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.011231 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.013075 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.009216 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.010840 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.022968 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.022430 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.031734 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.031581 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.023722 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.008435 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.023575 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.017224 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.012845 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012576 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.010840 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.020112 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.018950 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.026012 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.025700 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.018571 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.018488 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.013676 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.010061 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.009679 |
| 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | -0.009175 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.014786 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.014035 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.021611 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.019901 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.016699 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.015399 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.011134 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.008430 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.020944 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.025016 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.017251 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.008470 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.013752 |
| 4 1 1 1 | 9 50 2 4 | 25 218 | 65783 | -0.011815 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.010840 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.020112 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.018950 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.026012 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.025700 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.018571 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.018488 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.013221 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.015712 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.009968 |
| 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | 0.009175 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.015399 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | -0.011134 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.008430 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.008184 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.008368 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | 0.008941 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.020944 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.025016 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.017251 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.008470 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | -0.008592 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.008785 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.014786 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.012443 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.018755 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.016308 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.013845 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.012320 |
| 3 1 2 1 | 20 38 1 3 | 84 150 | 57274 | 0.009018 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.008184 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.011231 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.013075 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.009216 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.013676 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.010061 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | 0.009679 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.010840 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.022968 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.022430 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.031734 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.031581 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.023722 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.008435 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.023575 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.008785 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.014786 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.012443 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.018755 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.016308 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.013845 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | 0.013752 |
| 2 1 3 1 | 10 35 1 3 | 105 147 | 56917 | 0.011815 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.013221 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.015712 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.009968 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.008368 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | -0.008941 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.017224 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.012845 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012576 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | 0.008592 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.012320 |
| 2 1 3 1 | 4 52 1 4 | 99 220 | 66109 | -0.009018 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.014786 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.014035 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.021611 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.019901 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.016699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.195816
Printed all double excitations greater than 0.008139
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6546 %
Double Excitation Contribution : 4.3454 %
||T1||/||T2|| : 4.6918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.962186 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.044069 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.056180 |
| 4 1 1 1 | 1 56 1 2 | 1 112 | 52403 | 0.045101 |
| 4 1 1 1 | 4 56 1 2 | 4 112 | 52406 | -0.046715 |
| 2 1 3 1 | 1 55 1 2 | 96 111 | 52372 | 0.045101 |
| 2 1 3 1 | 4 55 1 2 | 99 111 | 52375 | -0.046715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.195606
Printed all double excitations greater than 0.041691
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 149030
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4091198127 11.1327164118
2 0.4138956337 11.2626731106
3 0.4422442778 12.0340789588
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.666024331115679
@@ 4 2 -106.661248510165478
@@ 4 3 -106.632899866000244
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6507 %
Double Excitation Contribution (+/-): 0.3304 % / 1.0189 %
||T1||/||T2|| : 8.5505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.535368 |
| 2 3 | 2 1 | 97 | | -0.387081 |
| 3 2 | 1 1 | 65 | | 0.535368 |
| 3 2 | 2 1 | 66 | | -0.387081 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 14 1 1 3 | 154 63 | (-) 12306 | 0.004808 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | 0.004873 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | -0.004873 |
| 3 1 1 2 | 1 46 3 1 | 63 170 | (-) 33187 | 0.004808 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | -0.005479 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (+) 56846 | 0.004712 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.006377 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.005226 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.011101 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.010872 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.015430 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.015389 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.011595 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.011522 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.008427 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.006295 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006149 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.005251 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.009048 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.006764 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.008916 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.009637 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.012387 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.010383 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.012416 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.007260 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.008972 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.007425 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.008968 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (+) 56988 | -0.005556 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.006639 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.004886 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | 0.004700 |
| 4 1 1 1 | 5 38 1 3 | 5 150 | (-) 57195 | 0.004859 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.007605 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.007336 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.011248 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.010526 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.008812 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.008181 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.005950 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.008890 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.010229 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.010522 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.012207 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.006927 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.008401 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.005829 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.006715 |
| 4 1 1 1 | 9 50 2 4 | 25 218 | (+) 65783 | 0.004902 |
| 4 1 1 1 | 9 50 2 4 | 25 218 | (-) 65783 | -0.005758 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.009048 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.008916 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.012387 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.012416 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.008972 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.008968 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.006041 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.007022 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.007116 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.008332 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.005286 |
| 4 1 1 1 | 3 52 4 4 | 51 220 | (-) 66061 | 0.004859 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.008181 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.005950 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.008890 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.010229 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.010522 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.012207 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.006927 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.008401 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.006149 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.005855 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.005840 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.009243 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.006696 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.008367 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.005538 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.007091 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.005266 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.006399 |
| 3 1 2 1 | 20 38 1 3 | 84 150 | (-) 57274 | -0.004695 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.005479 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (+) 65712 | 0.004712 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.006377 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | 0.006639 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.004886 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | 0.004700 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.005226 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.011101 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.010872 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.015430 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.015389 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.011595 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.011522 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.005251 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.006149 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.005855 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.009243 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.008367 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.007091 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | 0.005829 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | -0.006715 |
| 2 1 3 1 | 10 35 1 3 | 105 147 | (+) 56917 | 0.004902 |
| 2 1 3 1 | 10 35 1 3 | 105 147 | (-) 56917 | -0.005758 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.006041 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.007022 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.007116 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.008332 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.005286 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.008427 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.006295 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006149 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.006399 |
| 2 1 3 1 | 4 52 1 4 | 99 220 | (-) 66109 | -0.004695 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.007605 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.007336 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.011248 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.010526 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.008812 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.006764 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.009637 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.005840 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.010383 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.006696 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.007260 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.005538 |
| 3 2 2 2 | 19 21 1 1 | 83 245 | (+) 69243 | 0.005556 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.007425 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.005266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.198646
Printed all double excitations greater than 0.004646
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5827 %
Double Excitation Contribution (+/-): 0.3441 % / 1.0733 %
||T1||/||T2|| : 8.3399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | -0.554868 |
| 2 3 | 2 1 | 97 | | 0.373970 |
| 3 2 | 1 1 | 65 | | 0.554868 |
| 3 2 | 2 1 | 66 | | -0.373970 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 14 1 1 3 | 154 63 | (-) 12306 | 0.005006 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | 0.005006 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | 0.005006 |
| 3 1 1 2 | 1 46 3 1 | 63 170 | (-) 33187 | -0.005006 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | -0.005690 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (+) 56846 | 0.004887 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.006611 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.006357 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.012166 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.011557 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.016258 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.016050 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.012090 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.011983 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.008759 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.006540 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006389 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.005701 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.009488 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.007235 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.009314 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.010267 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.012884 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.011009 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.012879 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.007671 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.009265 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.007826 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.009265 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (+) 56988 | -0.005864 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.006851 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.005030 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | 0.004854 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.004878 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.008673 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.007647 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.011395 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.010349 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.008680 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.007977 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.005790 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.009196 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.010583 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.010886 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.012638 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.007184 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.008711 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.006028 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.006948 |
| 4 1 1 1 | 9 50 2 4 | 25 218 | (+) 65783 | -0.005079 |
| 4 1 1 1 | 9 50 2 4 | 25 218 | (-) 65783 | 0.005967 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.009488 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.009314 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.012884 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.012879 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.009265 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.009265 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.005779 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.006733 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.006817 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.008005 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.005076 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.007977 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | 0.005790 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.009196 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.010583 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.010886 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.012638 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.007184 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.008711 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.006162 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.005744 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.005995 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.009103 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.006758 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.008076 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.005654 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.006852 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.005299 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.006139 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.005690 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (+) 65712 | -0.004887 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.006611 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | -0.006851 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.005030 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | -0.004854 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.006357 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.012166 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.011557 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.016258 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.016050 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.012090 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.011983 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.005701 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.006162 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.005744 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.009103 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.008076 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.006852 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | 0.006028 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | -0.006948 |
| 2 1 3 1 | 10 35 1 3 | 105 147 | (+) 56917 | 0.005079 |
| 2 1 3 1 | 10 35 1 3 | 105 147 | (-) 56917 | -0.005967 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.005779 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.006733 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.006817 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.008005 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.005076 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.008759 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.006540 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.006389 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.006139 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.004878 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.008673 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.007647 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.011395 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.010349 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.008680 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.007235 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.010267 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.005995 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.011009 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.006758 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.007671 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | -0.005654 |
| 3 2 2 2 | 19 21 1 1 | 83 245 | (+) 69243 | -0.005864 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007826 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.005299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.198578
Printed all double excitations greater than 0.004762
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4179 %
Double Excitation Contribution (+/-): 0.4697 % / 1.1124 %
||T1||/||T2|| : 7.8870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.976055 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.028432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198412
Printed all double excitations greater than 0.025157
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 286
Number of t2 amplitudes : 87654
Total number of amplitudes in ccsd : 87940
Iter. 1: Coupled cluster RSTAR energy : -107.0751441438359564
Iter. 1: Coupled cluster CC3 energy : -107.0852341099154614
Iter. 2: Coupled cluster CC3 energy : -107.0847674425377676
Iter. 3: Coupled cluster CC3 energy : -107.0848635284394561
Iter. 4: Coupled cluster CC3 energy : -107.0849169736992366
Iter. 5: Coupled cluster CC3 energy : -107.0849230714473350
Iter. 6: Coupled cluster CC3 energy : -107.0849175930690222
Iter. 7: Coupled cluster CC3 energy : -107.0849190778257025
Iter. 8: Coupled cluster CC3 energy : -107.0849197878971211
Iter. 9: Coupled cluster CC3 energy : -107.0849194538511284
Iter. 10: Coupled cluster CC3 energy : -107.0849195359806032
Iter. 11: Coupled cluster CC3 energy : -107.0849195457139587
CC3 energy converged to within 0.10D-07 is -107.084919545714
Final 2-norm of the CC vector function: 1.03155699D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.7011215957
Total RSTAR energy: -107.0751441438
Total CC3 energy: -107.0849195457
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87940
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.380619
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2591346746 7.0514131914
2 0.3429497481 9.3321373608
3 0.3782572308 10.2929028365
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.825784871160081
@@ 1 2 -106.741969797594052
@@ 1 3 -106.706662314949767
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9069 %
Double Excitation Contribution : 8.0931 %
||T1||/||T2|| : 3.3699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.709429 |
| 1 1 | 3 4 | 171 | | -0.537137 |
| 1 1 | 6 4 | 174 | | -0.214758 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.061256 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.058746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9193
Printed all single excitations greater than 0.191736
Printed all double excitations greater than 0.056897
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1777 %
Double Excitation Contribution : 7.8223 %
||T1||/||T2|| : 3.4328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.796524 |
| 1 1 | 4 4 | 172 | | -0.412444 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.068116 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.068528 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | 26048 | 0.056331 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | 33581 | 0.056331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9057
Printed all single excitations greater than 0.192018
Printed all double excitations greater than 0.055937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1729 %
Double Excitation Contribution : 7.8271 %
||T1||/||T2|| : 3.4316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.633322 |
| 1 1 | 3 4 | 171 | | 0.626104 |
| 1 1 | 6 4 | 174 | | 0.268484 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 8 4 3 | 169 120 | 14316 | 0.017645 |
| 1 1 1 1 | 3 8 4 3 | 171 120 | 14655 | 0.017436 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | 14322 | 0.019311 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | 14661 | 0.019078 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | 14332 | -0.013332 |
| 1 1 1 1 | 3 24 4 3 | 171 136 | 14671 | -0.012937 |
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.023528 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | 0.018756 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | 15220 | -0.024766 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.046393 |
| 1 1 1 1 | 9 1 4 4 | 177 169 | 15745 | 0.011977 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.054443 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | 17005 | -0.031716 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | 17374 | -0.016933 |
| 1 1 1 1 | 21 1 4 4 | 189 169 | 17935 | 0.026161 |
| 1 1 1 1 | 24 1 4 4 | 192 169 | 18505 | -0.015202 |
| 1 1 1 1 | 26 1 4 4 | 194 169 | 18890 | -0.011556 |
| 1 1 1 1 | 29 1 4 4 | 197 169 | 19475 | 0.018481 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.016803 |
| 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | 0.022989 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.054464 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | 16461 | 0.051823 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | 17007 | -0.028431 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | 17376 | -0.017403 |
| 1 1 1 1 | 21 3 4 4 | 189 171 | 17937 | 0.026269 |
| 1 1 1 1 | 24 3 4 4 | 192 171 | 18507 | -0.013733 |
| 1 1 1 1 | 26 3 4 4 | 194 171 | 18892 | -0.012629 |
| 1 1 1 1 | 29 3 4 4 | 197 171 | 19477 | 0.017923 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | 15399 | 0.016582 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | 16464 | 0.021071 |
| 1 1 1 1 | 21 6 4 4 | 189 174 | 17940 | 0.011463 |
| 1 1 1 1 | 7 7 4 4 | 175 175 | 15400 | 0.012442 |
| 1 1 1 1 | 13 7 4 4 | 181 175 | 16465 | 0.014078 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | 25369 | -0.022173 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | 25594 | 0.041304 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.038188 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | 0.048333 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.044779 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | 26965 | 0.029390 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | 27430 | 0.026852 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | 28135 | -0.020011 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | 28610 | 0.014006 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | 25371 | -0.019885 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | 25596 | 0.038267 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | 25822 | 0.034497 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | 26049 | 0.046880 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | 26736 | -0.041230 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | 26967 | 0.030760 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | 27432 | 0.026330 |
| 2 1 2 1 | 13 3 1 4 | 237 171 | 28137 | -0.019577 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | 28612 | 0.014210 |
| 2 1 2 1 | 2 6 1 4 | 226 174 | 25599 | 0.016541 |
| 2 1 2 1 | 3 6 1 4 | 227 174 | 25825 | 0.013735 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | 26052 | 0.020770 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | 26739 | -0.016218 |
| 2 1 2 1 | 8 6 1 4 | 232 174 | 26970 | 0.014590 |
| 2 1 2 1 | 10 6 1 4 | 234 174 | 27435 | 0.011252 |
| 2 1 2 1 | 4 7 1 4 | 228 175 | 26053 | 0.012735 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | 32809 | -0.022173 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | 33065 | 0.041304 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.038188 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | 0.048333 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.044779 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | 34622 | 0.029390 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | 35149 | 0.026852 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | 35947 | -0.020011 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | 36484 | 0.014006 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | 32811 | -0.019885 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | 33067 | 0.038267 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | 33324 | 0.034497 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | 33582 | 0.046880 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | 34362 | -0.041230 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | 34624 | 0.030760 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | 35151 | 0.026330 |
| 3 1 3 1 | 13 3 1 4 | 268 171 | 35949 | -0.019577 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | 36486 | 0.014210 |
| 3 1 3 1 | 2 6 1 4 | 257 174 | 33070 | 0.016541 |
| 3 1 3 1 | 3 6 1 4 | 258 174 | 33327 | 0.013735 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | 33585 | 0.020770 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | 34365 | -0.016218 |
| 3 1 3 1 | 8 6 1 4 | 263 174 | 34627 | 0.014590 |
| 3 1 3 1 | 10 6 1 4 | 265 174 | 35154 | 0.011252 |
| 3 1 3 1 | 4 7 1 4 | 259 175 | 33586 | 0.012735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.192013
Printed all double excitations greater than 0.011191
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= 0.378257
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259139 7.051536
2 0.342952 9.332198
3 0.378262 10.293032
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.706657563807269
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9132 %
Double Excitation Contribution : 8.0868 %
||T1||/||T2|| : 3.3713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.709449 |
| 1 1 | 3 4 | 171 | | -0.537160 |
| 1 1 | 6 4 | 174 | | -0.214759 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.061218 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.058724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9193
Printed all single excitations greater than 0.191743
Printed all double excitations greater than 0.056874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1835 %
Double Excitation Contribution : 7.8165 %
||T1||/||T2|| : 3.4342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.796552 |
| 1 1 | 4 4 | 172 | | -0.412453 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.068074 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.068500 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | 26048 | 0.056304 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | 33581 | 0.056304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9057
Printed all single excitations greater than 0.192024
Printed all double excitations greater than 0.055916
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1790 %
Double Excitation Contribution : 7.8210 %
||T1||/||T2|| : 3.4331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.633349 |
| 1 1 | 3 4 | 171 | | 0.626125 |
| 1 1 | 6 4 | 174 | | 0.268490 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 8 4 3 | 169 120 | 14316 | 0.017640 |
| 1 1 1 1 | 3 8 4 3 | 171 120 | 14655 | 0.017432 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | 14322 | 0.019306 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | 14661 | 0.019075 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | 14332 | -0.013330 |
| 1 1 1 1 | 3 24 4 3 | 171 136 | 14671 | -0.012936 |
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.023503 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | 0.018739 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | 15220 | -0.024750 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.046360 |
| 1 1 1 1 | 9 1 4 4 | 177 169 | 15745 | 0.011970 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.054421 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | 17005 | -0.031709 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | 17374 | -0.016928 |
| 1 1 1 1 | 21 1 4 4 | 189 169 | 17935 | 0.026156 |
| 1 1 1 1 | 24 1 4 4 | 192 169 | 18505 | -0.015201 |
| 1 1 1 1 | 26 1 4 4 | 194 169 | 18890 | -0.011555 |
| 1 1 1 1 | 29 1 4 4 | 197 169 | 19475 | 0.018480 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.016789 |
| 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | 0.022969 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.054429 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | 16461 | 0.051805 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | 17007 | -0.028426 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | 17376 | -0.017398 |
| 1 1 1 1 | 21 3 4 4 | 189 171 | 17937 | 0.026263 |
| 1 1 1 1 | 24 3 4 4 | 192 171 | 18507 | -0.013733 |
| 1 1 1 1 | 26 3 4 4 | 194 171 | 18892 | -0.012627 |
| 1 1 1 1 | 29 3 4 4 | 197 171 | 19477 | 0.017923 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | 15399 | 0.016572 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | 16464 | 0.021063 |
| 1 1 1 1 | 21 6 4 4 | 189 174 | 17940 | 0.011461 |
| 1 1 1 1 | 7 7 4 4 | 175 175 | 15400 | 0.012435 |
| 1 1 1 1 | 13 7 4 4 | 181 175 | 16465 | 0.014074 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | 25369 | -0.022156 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | 25594 | 0.041275 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.038163 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | 0.048307 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.044762 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | 26965 | 0.029381 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | 27430 | 0.026848 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | 28135 | -0.020009 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | 28610 | 0.014006 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | 25371 | -0.019869 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | 25596 | 0.038242 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | 25822 | 0.034477 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | 26049 | 0.046859 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | 26736 | -0.041216 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | 26967 | 0.030752 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | 27432 | 0.026327 |
| 2 1 2 1 | 13 3 1 4 | 237 171 | 28137 | -0.019576 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | 28612 | 0.014210 |
| 2 1 2 1 | 2 6 1 4 | 226 174 | 25599 | 0.016532 |
| 2 1 2 1 | 3 6 1 4 | 227 174 | 25825 | 0.013728 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | 26052 | 0.020762 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | 26739 | -0.016214 |
| 2 1 2 1 | 8 6 1 4 | 232 174 | 26970 | 0.014585 |
| 2 1 2 1 | 10 6 1 4 | 234 174 | 27435 | 0.011250 |
| 2 1 2 1 | 4 7 1 4 | 228 175 | 26053 | 0.012731 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | 32809 | -0.022156 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | 33065 | 0.041275 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.038163 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | 0.048307 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.044762 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | 34622 | 0.029381 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | 35149 | 0.026848 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | 35947 | -0.020009 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | 36484 | 0.014006 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | 32811 | -0.019869 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | 33067 | 0.038242 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | 33324 | 0.034477 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | 33582 | 0.046859 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | 34362 | -0.041216 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | 34624 | 0.030752 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | 35151 | 0.026327 |
| 3 1 3 1 | 13 3 1 4 | 268 171 | 35949 | -0.019576 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | 36486 | 0.014210 |
| 3 1 3 1 | 2 6 1 4 | 257 174 | 33070 | 0.016532 |
| 3 1 3 1 | 3 6 1 4 | 258 174 | 33327 | 0.013728 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | 33585 | 0.020762 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | 34365 | -0.016214 |
| 3 1 3 1 | 8 6 1 4 | 263 174 | 34627 | 0.014585 |
| 3 1 3 1 | 10 6 1 4 | 265 174 | 35154 | 0.011250 |
| 3 1 3 1 | 4 7 1 4 | 259 175 | 33586 | 0.012731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.192020
Printed all double excitations greater than 0.011186
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= 0.342952
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259166 7.052279
2 0.342969 9.332669
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.741950269542187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0076 %
Double Excitation Contribution : 7.9924 %
||T1||/||T2|| : 3.3929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.709833 |
| 1 1 | 3 4 | 171 | | -0.537371 |
| 1 1 | 6 4 | 174 | | -0.214805 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.060564 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.058404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9197
Printed all single excitations greater than 0.191841
Printed all double excitations greater than 0.056542
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2682 %
Double Excitation Contribution : 7.7318 %
||T1||/||T2|| : 3.4545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.796934 |
| 1 1 | 4 4 | 172 | | -0.412564 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.067437 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.068151 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | 26048 | 0.055850 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | 33581 | 0.055850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9059
Printed all single excitations greater than 0.192113
Printed all double excitations greater than 0.055612
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.259166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259238 7.054213
Converged root to diff. -0.000071 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.825681984557789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2121 %
Double Excitation Contribution : 7.7879 %
||T1||/||T2|| : 3.4410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.710541 |
| 1 1 | 3 4 | 171 | | -0.537913 |
| 1 1 | 6 4 | 174 | | -0.215069 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.059141 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.057677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9205
Printed all single excitations greater than 0.192054
Printed all double excitations greater than 0.055814
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 175594
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.379682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2558876283 6.9630565691
2 0.3390402335 9.2257540559
3 0.3774692515 10.2714608308
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.829031917382068
@@ 1 2 -106.745879312232930
@@ 1 3 -106.707450294184099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1144 %
Double Excitation Contribution (+/-): 0.9314 % / 1.9542 %
||T1||/||T2|| : 5.8012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.718158 |
| 1 1 | 3 4 | 171 | | -0.553230 |
| 1 1 | 6 4 | 174 | | -0.213475 |
| 1 1 | 7 4 | 175 | | -0.203689 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | -0.007179 |
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007924 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.009809 |
| 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | 0.007403 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.010849 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | 0.008278 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.007246 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.007300 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.010942 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.024753 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.028947 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.015772 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.010080 |
| 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | 0.015001 |
| 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | -0.007711 |
| 1 1 1 1 | 26 1 4 4 | 194 169 | (-) 18890 | -0.007564 |
| 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | 0.010049 |
| 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | 0.008925 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.017304 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.021347 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.011215 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.007927 |
| 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | -0.011567 |
| 1 1 1 1 | 29 3 4 4 | 197 171 | (-) 19477 | -0.007537 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | -0.008946 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | -0.007812 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.010350 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.011995 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.019759 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.023172 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.017599 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.019839 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.024049 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.028340 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.019837 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.023284 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.015697 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.018747 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.012590 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.015165 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.008991 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.011212 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.008229 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | 0.007263 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.008986 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.014185 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.017664 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.012455 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.014468 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.018026 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.022088 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.014070 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.016968 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | -0.012631 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.015240 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.009517 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.011620 |
| 2 1 2 1 | 13 3 1 4 | 237 171 | (-) 28137 | 0.008552 |
| 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | -0.006943 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | -0.006873 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.009174 |
| 2 1 2 1 | 8 6 1 4 | 232 174 | (-) 26970 | -0.007034 |
| 2 1 2 1 | 4 7 1 4 | 228 175 | (-) 26053 | -0.007361 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.010350 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.011995 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.019759 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.023172 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.017599 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.019839 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.024049 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.028340 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.019837 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.023284 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.015697 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.018747 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.012590 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.015165 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.008991 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.011212 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.008229 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | 0.007263 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.008986 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.014185 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.017664 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.012455 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.014468 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.018026 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.022088 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.014070 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.016968 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | -0.012631 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.015240 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.009517 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.011620 |
| 3 1 3 1 | 13 3 1 4 | 268 171 | (-) 35949 | 0.008552 |
| 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | -0.006943 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | -0.006873 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.009174 |
| 3 1 3 1 | 8 6 1 4 | 263 174 | (-) 34627 | -0.007034 |
| 3 1 3 1 | 4 7 1 4 | 259 175 | (-) 33586 | -0.007361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.197093
Printed all double excitations greater than 0.006795
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1487 %
Double Excitation Contribution (+/-): 0.9371 % / 1.9142 %
||T1||/||T2|| : 5.8371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.789072 |
| 1 1 | 4 4 | 172 | | -0.429653 |
| 1 1 | 6 4 | 174 | | -0.210444 |
| 1 1 | 7 4 | 175 | | 0.209509 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 4 3 | 176 114 | (+) 15514 | -0.007539 |
| 1 1 1 1 | 14 2 4 3 | 182 114 | (+) 16585 | -0.008562 |
| 1 1 1 1 | 2 8 4 3 | 170 120 | (-) 14485 | -0.010691 |
| 1 1 1 1 | 2 14 4 3 | 170 126 | (-) 14491 | -0.011848 |
| 1 1 1 1 | 2 24 4 3 | 170 136 | (-) 14501 | 0.008328 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.015348 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | -0.007641 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.008163 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.015792 |
| 1 1 1 1 | 6 2 4 4 | 174 170 | (-) 15221 | -0.007026 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.028447 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.032830 |
| 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | -0.019920 |
| 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | -0.010160 |
| 1 1 1 1 | 21 2 4 4 | 189 170 | (-) 17936 | 0.016084 |
| 1 1 1 1 | 24 2 4 4 | 192 170 | (-) 18506 | -0.009459 |
| 1 1 1 1 | 26 2 4 4 | 194 170 | (-) 18891 | -0.006945 |
| 1 1 1 1 | 29 2 4 4 | 197 170 | (-) 19476 | 0.011779 |
| 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | 0.008058 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.008536 |
| 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | -0.014079 |
| 1 1 1 1 | 13 4 4 4 | 181 172 | (-) 16462 | -0.016806 |
| 1 1 1 1 | 16 4 4 4 | 184 172 | (-) 17008 | 0.009972 |
| 1 1 1 1 | 21 4 4 4 | 189 172 | (-) 17938 | -0.008680 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | -0.007868 |
| 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | 0.007034 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (+) 25370 | -0.011652 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | -0.012605 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | 0.021577 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.023553 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.020263 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.022660 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | 0.024522 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | 0.027810 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | -0.023818 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.027344 |
| 2 1 2 1 | 8 2 1 4 | 232 170 | (+) 26966 | 0.014074 |
| 2 1 2 1 | 8 2 1 4 | 232 170 | (-) 26966 | 0.017046 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | (+) 27431 | 0.013811 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | (-) 27431 | 0.016457 |
| 2 1 2 1 | 13 2 1 4 | 237 170 | (+) 28136 | -0.010008 |
| 2 1 2 1 | 13 2 1 4 | 237 170 | (-) 28136 | -0.012324 |
| 2 1 2 1 | 15 2 1 4 | 239 170 | (-) 28611 | 0.008604 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | -0.011143 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | -0.012332 |
| 2 1 2 1 | 3 4 1 4 | 227 172 | (+) 25823 | -0.009146 |
| 2 1 2 1 | 3 4 1 4 | 227 172 | (-) 25823 | -0.011673 |
| 2 1 2 1 | 4 4 1 4 | 228 172 | (+) 26050 | -0.013132 |
| 2 1 2 1 | 4 4 1 4 | 228 172 | (-) 26050 | -0.014879 |
| 2 1 2 1 | 7 4 1 4 | 231 172 | (+) 26737 | 0.011626 |
| 2 1 2 1 | 7 4 1 4 | 231 172 | (-) 26737 | 0.014200 |
| 2 1 2 1 | 8 4 1 4 | 232 172 | (+) 26968 | -0.007930 |
| 2 1 2 1 | 8 4 1 4 | 232 172 | (-) 26968 | -0.009469 |
| 2 1 2 1 | 10 4 1 4 | 234 172 | (+) 27433 | -0.007270 |
| 2 1 2 1 | 10 4 1 4 | 234 172 | (-) 27433 | -0.008800 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | 0.006938 |
| 2 1 2 1 | 7 7 1 4 | 231 175 | (-) 26740 | -0.007181 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (+) 32810 | -0.011652 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | -0.012605 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | 0.021577 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.023553 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.020263 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.022660 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | 0.024522 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | 0.027810 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | -0.023818 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.027344 |
| 3 1 3 1 | 8 2 1 4 | 263 170 | (+) 34623 | 0.014074 |
| 3 1 3 1 | 8 2 1 4 | 263 170 | (-) 34623 | 0.017046 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | (+) 35150 | 0.013811 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | (-) 35150 | 0.016457 |
| 3 1 3 1 | 13 2 1 4 | 268 170 | (+) 35948 | -0.010008 |
| 3 1 3 1 | 13 2 1 4 | 268 170 | (-) 35948 | -0.012324 |
| 3 1 3 1 | 15 2 1 4 | 270 170 | (-) 36485 | 0.008604 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | -0.011143 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | -0.012332 |
| 3 1 3 1 | 3 4 1 4 | 258 172 | (+) 33325 | -0.009146 |
| 3 1 3 1 | 3 4 1 4 | 258 172 | (-) 33325 | -0.011673 |
| 3 1 3 1 | 4 4 1 4 | 259 172 | (+) 33583 | -0.013132 |
| 3 1 3 1 | 4 4 1 4 | 259 172 | (-) 33583 | -0.014879 |
| 3 1 3 1 | 7 4 1 4 | 262 172 | (+) 34363 | 0.011626 |
| 3 1 3 1 | 7 4 1 4 | 262 172 | (-) 34363 | 0.014200 |
| 3 1 3 1 | 8 4 1 4 | 263 172 | (+) 34625 | -0.007930 |
| 3 1 3 1 | 8 4 1 4 | 263 172 | (-) 34625 | -0.009469 |
| 3 1 3 1 | 10 4 1 4 | 265 172 | (+) 35152 | -0.007270 |
| 3 1 3 1 | 10 4 1 4 | 265 172 | (-) 35152 | -0.008800 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | 0.006938 |
| 3 1 3 1 | 7 7 1 4 | 262 175 | (-) 34366 | -0.007181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.197128
Printed all double excitations greater than 0.006754
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9050 %
Double Excitation Contribution (+/-): 1.0192 % / 2.0759 %
||T1||/||T2|| : 5.5955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.655588 |
| 1 1 | 3 4 | 171 | | 0.631665 |
| 1 1 | 6 4 | 174 | | 0.277876 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007327 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.009300 |
| 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | -0.008582 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.010099 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | -0.009499 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.009287 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.023629 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.030158 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.028626 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.016250 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.008928 |
| 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | 0.013720 |
| 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | -0.007767 |
| 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | 0.009588 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.008752 |
| 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | -0.011735 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.021030 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.025578 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.014471 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.008572 |
| 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | 0.013016 |
| 1 1 1 1 | 24 3 4 4 | 192 171 | (-) 18507 | -0.007053 |
| 1 1 1 1 | 29 3 4 4 | 197 171 | (-) 19477 | 0.009011 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | 0.011682 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | 0.010806 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.010582 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.011110 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.020221 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.020826 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.018512 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.019622 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.023141 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.024590 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.020714 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.023152 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.013158 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.015068 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.011892 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.013871 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.008545 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.010345 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.007253 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | -0.009629 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.010373 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.017111 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.019863 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.015515 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.017517 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.020045 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.024105 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.017777 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.020795 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.012782 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.015680 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.010986 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.013306 |
| 2 1 2 1 | 13 3 1 4 | 237 171 | (+) 28137 | -0.007908 |
| 2 1 2 1 | 13 3 1 4 | 237 171 | (-) 28137 | -0.009887 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | 0.007165 |
| 2 1 2 1 | 2 6 1 4 | 226 174 | (+) 25599 | 0.007340 |
| 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | 0.008391 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | 0.008705 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.010757 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | -0.008399 |
| 2 1 2 1 | 8 6 1 4 | 232 174 | (-) 26970 | 0.007535 |
| 2 1 2 1 | 4 7 1 4 | 228 175 | (-) 26053 | 0.007333 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.010582 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.011110 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.020221 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.020826 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.018512 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.019622 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.023141 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.024590 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.020714 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.023152 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.013158 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.015068 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.011892 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.013871 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.008545 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.010345 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.007253 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | -0.009629 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.010373 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.017111 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.019863 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.015515 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.017517 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.020045 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.024105 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.017777 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.020795 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.012782 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.015680 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.010986 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.013306 |
| 3 1 3 1 | 13 3 1 4 | 268 171 | (+) 35949 | -0.007908 |
| 3 1 3 1 | 13 3 1 4 | 268 171 | (-) 35949 | -0.009887 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | 0.007165 |
| 3 1 3 1 | 2 6 1 4 | 257 174 | (+) 33070 | 0.007340 |
| 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | 0.008391 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | 0.008705 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.010757 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | -0.008399 |
| 3 1 3 1 | 8 6 1 4 | 263 174 | (-) 34627 | 0.007535 |
| 3 1 3 1 | 4 7 1 4 | 259 175 | (-) 33586 | 0.007333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.196881
Printed all double excitations greater than 0.007037
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= 0.377469
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255865 6.962433
2 0.339041 9.225774
3 0.377475 10.271625
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.707444275369738
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1145 %
Double Excitation Contribution (+/-): 0.9314 % / 1.9542 %
||T1||/||T2|| : 5.8014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.718140 |
| 1 1 | 3 4 | 171 | | -0.553244 |
| 1 1 | 6 4 | 174 | | -0.213480 |
| 1 1 | 7 4 | 175 | | -0.203697 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | -0.007178 |
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007924 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.009808 |
| 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | 0.007403 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.010849 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | 0.008279 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.007246 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.007297 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.010941 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.024748 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.028944 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.015771 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.010080 |
| 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | 0.015000 |
| 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | -0.007711 |
| 1 1 1 1 | 26 1 4 4 | 194 169 | (-) 18890 | -0.007564 |
| 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | 0.010049 |
| 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | 0.008926 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.017307 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.021349 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.011215 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.007928 |
| 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | -0.011568 |
| 1 1 1 1 | 29 3 4 4 | 197 171 | (-) 19477 | -0.007538 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | -0.008947 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | -0.007812 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.010348 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.011993 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.019755 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.023168 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.017596 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.019836 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.024046 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.028337 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.019835 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.023282 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.015696 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.018746 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.012589 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.015165 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.008991 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.011211 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.008229 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | 0.007264 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.008987 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.014187 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.017666 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.012457 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.014470 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.018028 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.022090 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.014072 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.016970 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | -0.012632 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.015241 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.009518 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.011621 |
| 2 1 2 1 | 13 3 1 4 | 237 171 | (-) 28137 | 0.008553 |
| 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | -0.006943 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | -0.006873 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.009175 |
| 2 1 2 1 | 8 6 1 4 | 232 174 | (-) 26970 | -0.007034 |
| 2 1 2 1 | 4 7 1 4 | 228 175 | (-) 26053 | -0.007362 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.010348 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.011993 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.019755 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.023168 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.017596 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.019836 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.024046 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.028337 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.019835 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.023282 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.015696 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.018746 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.012589 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.015165 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.008991 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.011211 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.008229 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | 0.007264 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.008987 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.014187 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.017666 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.012457 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.014470 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.018028 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.022090 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.014072 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.016970 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | -0.012632 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.015241 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.009518 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.011621 |
| 3 1 3 1 | 13 3 1 4 | 268 171 | (-) 35949 | 0.008553 |
| 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | -0.006943 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | -0.006873 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.009175 |
| 3 1 3 1 | 8 6 1 4 | 263 174 | (-) 34627 | -0.007034 |
| 3 1 3 1 | 4 7 1 4 | 259 175 | (-) 33586 | -0.007362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.197093
Printed all double excitations greater than 0.006795
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1508 %
Double Excitation Contribution (+/-): 0.9363 % / 1.9129 %
||T1||/||T2|| : 5.8394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.789084 |
| 1 1 | 4 4 | 172 | | -0.429645 |
| 1 1 | 6 4 | 174 | | -0.210435 |
| 1 1 | 7 4 | 175 | | 0.209522 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 4 3 | 176 114 | (+) 15514 | -0.007535 |
| 1 1 1 1 | 14 2 4 3 | 182 114 | (+) 16585 | -0.008558 |
| 1 1 1 1 | 2 8 4 3 | 170 120 | (-) 14485 | -0.010688 |
| 1 1 1 1 | 2 14 4 3 | 170 126 | (-) 14491 | -0.011846 |
| 1 1 1 1 | 2 24 4 3 | 170 136 | (-) 14501 | 0.008327 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.015333 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | -0.007636 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.008162 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.015776 |
| 1 1 1 1 | 6 2 4 4 | 174 170 | (-) 15221 | -0.007021 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.028426 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.032817 |
| 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | -0.019917 |
| 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | -0.010157 |
| 1 1 1 1 | 21 2 4 4 | 189 170 | (-) 17936 | 0.016081 |
| 1 1 1 1 | 24 2 4 4 | 192 170 | (-) 18506 | -0.009459 |
| 1 1 1 1 | 26 2 4 4 | 194 170 | (-) 18891 | -0.006944 |
| 1 1 1 1 | 29 2 4 4 | 197 170 | (-) 19476 | 0.011780 |
| 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | 0.008050 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.008531 |
| 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | -0.014071 |
| 1 1 1 1 | 13 4 4 4 | 181 172 | (-) 16462 | -0.016801 |
| 1 1 1 1 | 16 4 4 4 | 184 172 | (-) 17008 | 0.009971 |
| 1 1 1 1 | 21 4 4 4 | 189 172 | (-) 17938 | -0.008678 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | -0.007864 |
| 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | 0.007034 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (+) 25370 | -0.011644 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | -0.012595 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | 0.021563 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.023538 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.020251 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.022646 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | 0.024509 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | 0.027797 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | -0.023808 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.027334 |
| 2 1 2 1 | 8 2 1 4 | 232 170 | (+) 26966 | 0.014070 |
| 2 1 2 1 | 8 2 1 4 | 232 170 | (-) 26966 | 0.017041 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | (+) 27431 | 0.013809 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | (-) 27431 | 0.016456 |
| 2 1 2 1 | 13 2 1 4 | 237 170 | (+) 28136 | -0.010007 |
| 2 1 2 1 | 13 2 1 4 | 237 170 | (-) 28136 | -0.012323 |
| 2 1 2 1 | 15 2 1 4 | 239 170 | (-) 28611 | 0.008604 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | -0.011136 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | -0.012325 |
| 2 1 2 1 | 3 4 1 4 | 227 172 | (+) 25823 | -0.009142 |
| 2 1 2 1 | 3 4 1 4 | 227 172 | (-) 25823 | -0.011667 |
| 2 1 2 1 | 4 4 1 4 | 228 172 | (+) 26050 | -0.013126 |
| 2 1 2 1 | 4 4 1 4 | 228 172 | (-) 26050 | -0.014872 |
| 2 1 2 1 | 7 4 1 4 | 231 172 | (+) 26737 | 0.011622 |
| 2 1 2 1 | 7 4 1 4 | 231 172 | (-) 26737 | 0.014195 |
| 2 1 2 1 | 8 4 1 4 | 232 172 | (+) 26968 | -0.007927 |
| 2 1 2 1 | 8 4 1 4 | 232 172 | (-) 26968 | -0.009467 |
| 2 1 2 1 | 10 4 1 4 | 234 172 | (+) 27433 | -0.007269 |
| 2 1 2 1 | 10 4 1 4 | 234 172 | (-) 27433 | -0.008798 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | 0.006936 |
| 2 1 2 1 | 7 7 1 4 | 231 175 | (-) 26740 | -0.007180 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (+) 32810 | -0.011644 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | -0.012595 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | 0.021563 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.023538 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.020251 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.022646 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | 0.024509 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | 0.027797 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | -0.023808 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.027334 |
| 3 1 3 1 | 8 2 1 4 | 263 170 | (+) 34623 | 0.014070 |
| 3 1 3 1 | 8 2 1 4 | 263 170 | (-) 34623 | 0.017041 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | (+) 35150 | 0.013809 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | (-) 35150 | 0.016456 |
| 3 1 3 1 | 13 2 1 4 | 268 170 | (+) 35948 | -0.010007 |
| 3 1 3 1 | 13 2 1 4 | 268 170 | (-) 35948 | -0.012323 |
| 3 1 3 1 | 15 2 1 4 | 270 170 | (-) 36485 | 0.008604 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | -0.011136 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | -0.012325 |
| 3 1 3 1 | 3 4 1 4 | 258 172 | (+) 33325 | -0.009142 |
| 3 1 3 1 | 3 4 1 4 | 258 172 | (-) 33325 | -0.011667 |
| 3 1 3 1 | 4 4 1 4 | 259 172 | (+) 33583 | -0.013126 |
| 3 1 3 1 | 4 4 1 4 | 259 172 | (-) 33583 | -0.014872 |
| 3 1 3 1 | 7 4 1 4 | 262 172 | (+) 34363 | 0.011622 |
| 3 1 3 1 | 7 4 1 4 | 262 172 | (-) 34363 | 0.014195 |
| 3 1 3 1 | 8 4 1 4 | 263 172 | (+) 34625 | -0.007927 |
| 3 1 3 1 | 8 4 1 4 | 263 172 | (-) 34625 | -0.009467 |
| 3 1 3 1 | 10 4 1 4 | 265 172 | (+) 35152 | -0.007269 |
| 3 1 3 1 | 10 4 1 4 | 265 172 | (-) 35152 | -0.008798 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | 0.006936 |
| 3 1 3 1 | 7 7 1 4 | 262 175 | (-) 34366 | -0.007180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.197130
Printed all double excitations greater than 0.006752
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9076 %
Double Excitation Contribution (+/-): 1.0182 % / 2.0742 %
||T1||/||T2|| : 5.5979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.655613 |
| 1 1 | 3 4 | 171 | | 0.631670 |
| 1 1 | 6 4 | 174 | | 0.277871 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007325 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.009297 |
| 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | -0.008580 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.010097 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | -0.009498 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.009280 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.023605 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.030134 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.028616 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.016247 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.008927 |
| 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | 0.013718 |
| 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | -0.007766 |
| 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | 0.009588 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.008743 |
| 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | -0.011728 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.021016 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.025568 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.014468 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.008570 |
| 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | 0.013013 |
| 1 1 1 1 | 24 3 4 4 | 192 171 | (-) 18507 | -0.007052 |
| 1 1 1 1 | 29 3 4 4 | 197 171 | (-) 19477 | 0.009010 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | 0.011675 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | 0.010802 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.010573 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.011101 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.020206 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.020810 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.018499 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.019609 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.023128 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.024577 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.020705 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.023144 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.013154 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.015064 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.011891 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.013869 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.008545 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.010344 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.007253 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | -0.009621 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.010365 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.017098 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.019850 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.015503 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.017506 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.020034 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.024095 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.017769 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.020788 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.012777 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.015677 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.010984 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.013305 |
| 2 1 2 1 | 13 3 1 4 | 237 171 | (+) 28137 | -0.007907 |
| 2 1 2 1 | 13 3 1 4 | 237 171 | (-) 28137 | -0.009887 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | 0.007165 |
| 2 1 2 1 | 2 6 1 4 | 226 174 | (+) 25599 | 0.007335 |
| 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | 0.008387 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | 0.008700 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.010754 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | -0.008397 |
| 2 1 2 1 | 8 6 1 4 | 232 174 | (-) 26970 | 0.007534 |
| 2 1 2 1 | 4 7 1 4 | 228 175 | (-) 26053 | 0.007330 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.010573 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.011101 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.020206 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.020810 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.018499 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.019609 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.023128 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.024577 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.020705 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.023144 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.013154 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.015064 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.011891 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.013869 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.008545 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.010344 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.007253 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | -0.009621 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.010365 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.017098 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.019850 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.015503 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.017506 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.020034 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.024095 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.017769 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.020788 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.012777 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.015677 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.010984 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.013305 |
| 3 1 3 1 | 13 3 1 4 | 268 171 | (+) 35949 | -0.007907 |
| 3 1 3 1 | 13 3 1 4 | 268 171 | (-) 35949 | -0.009887 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | 0.007165 |
| 3 1 3 1 | 2 6 1 4 | 257 174 | (+) 33070 | 0.007335 |
| 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | 0.008387 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | 0.008700 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.010754 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | -0.008397 |
| 3 1 3 1 | 8 6 1 4 | 263 174 | (-) 34627 | 0.007534 |
| 3 1 3 1 | 4 7 1 4 | 259 175 | (-) 33586 | 0.007330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.196883
Printed all double excitations greater than 0.007034
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= 0.339041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255880 6.962840
2 0.339031 9.225495
Converged root to diff. 0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.745888818619775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1546 %
Double Excitation Contribution (+/-): 0.9160 % / 1.9295 %
||T1||/||T2|| : 5.8433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.718277 |
| 1 1 | 3 4 | 171 | | -0.553303 |
| 1 1 | 6 4 | 174 | | -0.213451 |
| 1 1 | 7 4 | 175 | | -0.203784 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | -0.007148 |
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007908 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.009775 |
| 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | 0.007379 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.010830 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | 0.008265 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.007249 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.007179 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.010806 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.024452 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.028751 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.015723 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.010044 |
| 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | 0.014966 |
| 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | -0.007704 |
| 1 1 1 1 | 26 1 4 4 | 194 169 | (-) 18890 | -0.007560 |
| 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | 0.010059 |
| 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | 0.008814 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.017103 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.021210 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.011182 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.007900 |
| 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | -0.011542 |
| 1 1 1 1 | 29 3 4 4 | 197 171 | (-) 19477 | -0.007544 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | -0.008845 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | -0.007760 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.010167 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.011814 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.019458 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.022871 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.017365 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.019613 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.023785 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.028075 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.019693 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.023140 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.015597 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.018643 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.012558 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.015132 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.008980 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.011199 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.008227 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | 0.007139 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.008859 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.013978 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.017453 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.012296 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.014312 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.017840 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.021900 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.013973 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.016871 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | -0.012555 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.015163 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.009494 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.011596 |
| 2 1 2 1 | 13 3 1 4 | 237 171 | (+) 28137 | 0.006758 |
| 2 1 2 1 | 13 3 1 4 | 237 171 | (-) 28137 | 0.008543 |
| 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | -0.006864 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | -0.006803 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.009104 |
| 2 1 2 1 | 8 6 1 4 | 232 174 | (-) 26970 | -0.007003 |
| 2 1 2 1 | 4 7 1 4 | 228 175 | (-) 26053 | -0.007318 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.010167 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.011814 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.019458 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.022871 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.017365 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.019613 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.023785 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.028075 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.019693 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.023140 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.015597 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.018643 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.012558 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.015132 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.008980 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.011199 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.008227 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | 0.007139 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.008859 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.013978 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.017453 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.012296 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.014312 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.017840 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.021900 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.013973 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.016871 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | -0.012555 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.015163 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.009494 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.011596 |
| 3 1 3 1 | 13 3 1 4 | 268 171 | (+) 35949 | 0.006758 |
| 3 1 3 1 | 13 3 1 4 | 268 171 | (-) 35949 | 0.008543 |
| 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | -0.006864 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | -0.006803 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.009104 |
| 3 1 3 1 | 8 6 1 4 | 263 174 | (-) 34627 | -0.007003 |
| 3 1 3 1 | 4 7 1 4 | 259 175 | (-) 33586 | -0.007318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.197134
Printed all double excitations greater than 0.006747
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1882 %
Double Excitation Contribution (+/-): 0.9219 % / 1.8898 %
||T1||/||T2|| : 5.8792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.789199 |
| 1 1 | 4 4 | 172 | | -0.429627 |
| 1 1 | 6 4 | 174 | | -0.210546 |
| 1 1 | 7 4 | 175 | | 0.209543 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 4 3 | 176 114 | (+) 15514 | -0.007508 |
| 1 1 1 1 | 14 2 4 3 | 182 114 | (+) 16585 | -0.008544 |
| 1 1 1 1 | 2 8 4 3 | 170 120 | (-) 14485 | -0.010656 |
| 1 1 1 1 | 2 14 4 3 | 170 126 | (-) 14491 | -0.011828 |
| 1 1 1 1 | 2 24 4 3 | 170 136 | (-) 14501 | 0.008331 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.015072 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | -0.007512 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.008059 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.015527 |
| 1 1 1 1 | 6 2 4 4 | 174 170 | (-) 15221 | -0.006980 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.028118 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.032624 |
| 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | -0.019864 |
| 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | -0.010124 |
| 1 1 1 1 | 21 2 4 4 | 189 170 | (-) 17936 | 0.016048 |
| 1 1 1 1 | 24 2 4 4 | 192 170 | (-) 18506 | -0.009451 |
| 1 1 1 1 | 26 2 4 4 | 194 170 | (-) 18891 | -0.006942 |
| 1 1 1 1 | 29 2 4 4 | 197 170 | (-) 19476 | 0.011790 |
| 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | 0.007935 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.008432 |
| 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | -0.013921 |
| 1 1 1 1 | 13 4 4 4 | 181 172 | (-) 16462 | -0.016706 |
| 1 1 1 1 | 16 4 4 4 | 184 172 | (-) 17008 | 0.009945 |
| 1 1 1 1 | 21 4 4 4 | 189 172 | (-) 17938 | -0.008661 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | -0.007827 |
| 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | 0.007008 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (+) 25370 | -0.011460 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | -0.012423 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | 0.021264 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.023253 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.020017 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.022421 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | 0.024256 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | 0.027547 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | -0.023657 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.027184 |
| 2 1 2 1 | 8 2 1 4 | 232 170 | (+) 26966 | 0.013983 |
| 2 1 2 1 | 8 2 1 4 | 232 170 | (-) 26966 | 0.016952 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | (+) 27431 | 0.013777 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | (-) 27431 | 0.016423 |
| 2 1 2 1 | 13 2 1 4 | 237 170 | (+) 28136 | -0.009996 |
| 2 1 2 1 | 13 2 1 4 | 237 170 | (-) 28136 | -0.012310 |
| 2 1 2 1 | 15 2 1 4 | 239 170 | (-) 28611 | 0.008603 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | -0.010995 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | -0.012189 |
| 2 1 2 1 | 3 4 1 4 | 227 172 | (+) 25823 | -0.009034 |
| 2 1 2 1 | 3 4 1 4 | 227 172 | (-) 25823 | -0.011558 |
| 2 1 2 1 | 4 4 1 4 | 228 172 | (+) 26050 | -0.013005 |
| 2 1 2 1 | 4 4 1 4 | 228 172 | (-) 26050 | -0.014753 |
| 2 1 2 1 | 7 4 1 4 | 231 172 | (+) 26737 | 0.011552 |
| 2 1 2 1 | 7 4 1 4 | 231 172 | (-) 26737 | 0.014124 |
| 2 1 2 1 | 8 4 1 4 | 232 172 | (+) 26968 | -0.007883 |
| 2 1 2 1 | 8 4 1 4 | 232 172 | (-) 26968 | -0.009421 |
| 2 1 2 1 | 10 4 1 4 | 234 172 | (+) 27433 | -0.007253 |
| 2 1 2 1 | 10 4 1 4 | 234 172 | (-) 27433 | -0.008781 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | 0.006907 |
| 2 1 2 1 | 7 7 1 4 | 231 175 | (-) 26740 | -0.007156 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (+) 32810 | -0.011460 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | -0.012423 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | 0.021264 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.023253 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.020017 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.022421 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | 0.024256 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | 0.027547 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | -0.023657 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.027184 |
| 3 1 3 1 | 8 2 1 4 | 263 170 | (+) 34623 | 0.013983 |
| 3 1 3 1 | 8 2 1 4 | 263 170 | (-) 34623 | 0.016952 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | (+) 35150 | 0.013777 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | (-) 35150 | 0.016423 |
| 3 1 3 1 | 13 2 1 4 | 268 170 | (+) 35948 | -0.009996 |
| 3 1 3 1 | 13 2 1 4 | 268 170 | (-) 35948 | -0.012310 |
| 3 1 3 1 | 15 2 1 4 | 270 170 | (-) 36485 | 0.008603 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | -0.010995 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | -0.012189 |
| 3 1 3 1 | 3 4 1 4 | 258 172 | (+) 33325 | -0.009034 |
| 3 1 3 1 | 3 4 1 4 | 258 172 | (-) 33325 | -0.011558 |
| 3 1 3 1 | 4 4 1 4 | 259 172 | (+) 33583 | -0.013005 |
| 3 1 3 1 | 4 4 1 4 | 259 172 | (-) 33583 | -0.014753 |
| 3 1 3 1 | 7 4 1 4 | 262 172 | (+) 34363 | 0.011552 |
| 3 1 3 1 | 7 4 1 4 | 262 172 | (-) 34363 | 0.014124 |
| 3 1 3 1 | 8 4 1 4 | 263 172 | (+) 34625 | -0.007883 |
| 3 1 3 1 | 8 4 1 4 | 263 172 | (-) 34625 | -0.009421 |
| 3 1 3 1 | 10 4 1 4 | 265 172 | (+) 35152 | -0.007253 |
| 3 1 3 1 | 10 4 1 4 | 265 172 | (-) 35152 | -0.008781 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | 0.006907 |
| 3 1 3 1 | 7 7 1 4 | 262 175 | (-) 34366 | -0.007156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.197168
Printed all double excitations greater than 0.006707
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.255880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255880 6.962840
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.829039863585791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2298 %
Double Excitation Contribution (+/-): 0.8871 % / 1.8831 %
||T1||/||T2|| : 5.9244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.718440 |
| 1 1 | 3 4 | 171 | | -0.553539 |
| 1 1 | 6 4 | 174 | | -0.213553 |
| 1 1 | 7 4 | 175 | | -0.203988 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | -0.007088 |
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007873 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.009710 |
| 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | 0.007333 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.010791 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | 0.008237 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.007251 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.006956 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.010554 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.023891 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.028375 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.015627 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.009971 |
| 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | 0.014896 |
| 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | -0.007686 |
| 1 1 1 1 | 26 1 4 4 | 194 169 | (-) 18890 | -0.007547 |
| 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | 0.010074 |
| 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | 0.008608 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.016727 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.020947 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.011118 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.007846 |
| 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | -0.011491 |
| 1 1 1 1 | 29 3 4 4 | 197 171 | (-) 19477 | -0.007554 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | -0.008656 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | -0.007667 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.009827 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.011478 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.018897 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.022313 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.016932 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.019191 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.023285 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.027575 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.019419 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.022868 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.015400 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.018444 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.012492 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.015066 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.008955 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.011172 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.008221 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | 0.006906 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.008623 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.013591 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.017059 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.012000 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.014022 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.017488 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.021546 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.013788 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.016686 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | -0.012408 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.015016 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.009446 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.011549 |
| 2 1 2 1 | 13 3 1 4 | 237 171 | (+) 28137 | 0.006740 |
| 2 1 2 1 | 13 3 1 4 | 237 171 | (-) 28137 | 0.008525 |
| 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | -0.006718 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | -0.006669 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.008973 |
| 2 1 2 1 | 8 6 1 4 | 232 174 | (-) 26970 | -0.006945 |
| 2 1 2 1 | 4 7 1 4 | 228 175 | (-) 26053 | -0.007235 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.009827 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.011478 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.018897 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.022313 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.016932 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.019191 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.023285 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.027575 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.019419 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.022868 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.015400 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.018444 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.012492 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.015066 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.008955 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.011172 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.008221 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | 0.006906 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.008623 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.013591 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.017059 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.012000 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.014022 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.017488 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.021546 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.013788 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.016686 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | -0.012408 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.015016 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.009446 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.011549 |
| 3 1 3 1 | 13 3 1 4 | 268 171 | (+) 35949 | 0.006740 |
| 3 1 3 1 | 13 3 1 4 | 268 171 | (-) 35949 | 0.008525 |
| 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | -0.006718 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | -0.006669 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.008973 |
| 3 1 3 1 | 8 6 1 4 | 263 174 | (-) 34627 | -0.006945 |
| 3 1 3 1 | 4 7 1 4 | 259 175 | (-) 33586 | -0.007235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.197210
Printed all double excitations greater than 0.006658
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.408128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3338933120 9.0856991986
2 0.3402273943 9.2580583446
3 0.4059841296 11.0473901341
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.751026233692073
@@ 2 2 -106.744692151429916
@@ 2 3 -106.678935416098454
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3574 %
Double Excitation Contribution : 7.6426 %
||T1||/||T2|| : 3.4763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.743075 |
| 2 1 | 2 4 | 95 | | -0.508167 |
| 2 1 | 4 4 | 97 | | -0.195048 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.058510 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.061873 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.055340 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | 0.056265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9284
Printed all single excitations greater than 0.192205
Printed all double excitations greater than 0.055291
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5863 %
Double Excitation Contribution : 7.4137 %
||T1||/||T2|| : 3.5339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.705059 |
| 1 2 | 3 1 | 127 | | -0.524069 |
| 1 2 | 6 1 | 130 | | -0.199185 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.061072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9029
Printed all single excitations greater than 0.192444
Printed all double excitations greater than 0.054456
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2587 %
Double Excitation Contribution : 7.7413 %
||T1||/||T2|| : 3.4522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.551280 |
| 2 1 | 2 4 | 95 | | 0.721029 |
| 2 1 | 4 4 | 97 | | 0.292613 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.057986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.192103
Printed all double excitations greater than 0.055647
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= 0.405984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333896 9.085762
2 0.340227 9.258054
3 0.405987 11.047468
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.678932569288889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3624 %
Double Excitation Contribution : 7.6376 %
||T1||/||T2|| : 3.4775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.743087 |
| 2 1 | 2 4 | 95 | | -0.508183 |
| 2 1 | 4 4 | 97 | | -0.195047 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.058476 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.061851 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.055313 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | 0.056239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9284
Printed all single excitations greater than 0.192211
Printed all double excitations greater than 0.055272
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5906 %
Double Excitation Contribution : 7.4094 %
||T1||/||T2|| : 3.5350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.705079 |
| 1 2 | 3 1 | 127 | | -0.524082 |
| 1 2 | 6 1 | 130 | | -0.199186 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.061051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9029
Printed all single excitations greater than 0.192448
Printed all double excitations greater than 0.054441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2639 %
Double Excitation Contribution : 7.7361 %
||T1||/||T2|| : 3.4535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.551306 |
| 2 1 | 2 4 | 95 | | 0.721048 |
| 2 1 | 4 4 | 97 | | 0.292607 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.057968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.192108
Printed all double excitations greater than 0.055628
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= 0.340227
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333917 9.086341
2 0.340211 9.257620
Converged root to diff. 0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.744708277758392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5125 %
Double Excitation Contribution : 7.4875 %
||T1||/||T2|| : 3.5151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.743417 |
| 2 1 | 2 4 | 95 | | -0.508305 |
| 2 1 | 4 4 | 97 | | -0.195084 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.057376 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.061212 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | 0.055408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9269
Printed all single excitations greater than 0.192367
Printed all double excitations greater than 0.054726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7156 %
Double Excitation Contribution : 7.2844 %
||T1||/||T2|| : 3.5676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.705319 |
| 1 2 | 3 1 | 127 | | -0.524172 |
| 1 2 | 6 1 | 130 | | -0.199200 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.060455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9031
Printed all single excitations greater than 0.192578
Printed all double excitations greater than 0.053979
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.333917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333916 9.086306
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.751003933306535
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5259 %
Double Excitation Contribution : 7.4741 %
||T1||/||T2|| : 3.5185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.743457 |
| 2 1 | 2 4 | 95 | | -0.508348 |
| 2 1 | 4 4 | 97 | | -0.195110 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.057275 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.061152 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | 0.055330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9270
Printed all single excitations greater than 0.192381
Printed all double excitations greater than 0.054677
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.406811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3321337389 9.0378187779
2 0.3369156786 9.1679419761
3 0.4048437322 11.0163583416
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.752785806827731
@@ 2 2 -106.748003867136973
@@ 2 3 -106.680075813523700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2149 %
Double Excitation Contribution (+/-): 0.8351 % / 1.9501 %
||T1||/||T2|| : 5.9080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.744267 |
| 2 1 | 2 4 | 95 | | -0.527104 |
| 2 1 | 3 4 | 96 | | -0.201642 |
| 2 1 | 4 4 | 97 | | -0.212915 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | 0.007520 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.010250 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.008151 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.011217 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.007677 |
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.013345 |
| 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.010368 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.013703 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.008450 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.029309 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.031013 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.011395 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.012241 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.021216 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.023157 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.019317 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.021137 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.024632 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.027696 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.021934 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.025070 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.014823 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.017509 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.013062 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.015498 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.009408 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.011553 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.008220 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.009233 |
| 2 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | 0.006757 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.009553 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.019344 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.020567 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.011006 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.007189 |
| 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | 0.010727 |
| 2 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | 0.007171 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.014620 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.008148 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.013066 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.012795 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.019252 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.013904 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.016107 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | -0.010627 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.013126 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.009189 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.010672 |
| 2 1 1 1 | 11 27 3 3 | 73 139 | (+) 27121 | 0.006733 |
| 2 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.007951 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.007401 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.008107 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.014233 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.015731 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.012188 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.013606 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.017262 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.019448 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.013872 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.016168 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.011230 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.013027 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.008920 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.010613 |
| 2 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.007883 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.006801 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | 0.007661 |
| 2 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | 0.006766 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007153 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.017550 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.009989 |
| 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.015323 |
| 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.008532 |
| 1 1 2 1 | 12 25 1 3 | 136 137 | (-) 26792 | 0.007010 |
| 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.010661 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.011508 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.013838 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.022711 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.017104 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.021012 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.022478 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.027632 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.021988 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.025188 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.014545 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.017543 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.013218 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.015568 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | -0.009580 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.011626 |
| 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | 0.007023 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | 0.007732 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.008248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.197195
Printed all double excitations greater than 0.006675
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5315 %
Double Excitation Contribution (+/-): 0.6844 % / 1.7842 %
||T1||/||T2|| : 6.2857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.703823 |
| 1 2 | 3 1 | 127 | | -0.532898 |
| 1 2 | 6 1 | 130 | | -0.202390 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.006528 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.007144 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.006407 |
| 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | -0.008898 |
| 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | -0.009751 |
| 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.011301 |
| 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.022200 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.020185 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.028633 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.024792 |
| 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | -0.020177 |
| 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | -0.017178 |
| 2 1 1 1 | 29 15 1 4 | 29 183 | (-) 35701 | 0.012061 |
| 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | -0.009028 |
| 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.007750 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.009421 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.010898 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.018122 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.021038 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | 0.016024 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.018127 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.022305 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.025935 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.018170 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.021079 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | 0.014662 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | -0.017227 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | 0.011589 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | -0.013902 |
| 2 1 1 1 | 29 15 2 4 | 60 183 | (+) 35732 | -0.008146 |
| 2 1 1 1 | 29 15 2 4 | 60 183 | (-) 35732 | 0.009768 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | -0.007165 |
| 2 1 1 1 | 30 17 3 4 | 92 185 | (-) 36156 | 0.006684 |
| 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | 0.007362 |
| 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.008015 |
| 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.016059 |
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.014431 |
| 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.021346 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | -0.017787 |
| 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | 0.015761 |
| 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.012863 |
| 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | -0.009001 |
| 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.006937 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | 0.006476 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | -0.008029 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.012795 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.015793 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.011077 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.012979 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.016499 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.019953 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | 0.012591 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | -0.015054 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | -0.011685 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | 0.013883 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.008620 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.010498 |
| 2 1 1 1 | 13 18 2 4 | 44 186 | (-) 36304 | -0.007337 |
| 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | 0.007718 |
| 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | 0.008105 |
| 2 1 1 1 | 20 22 3 4 | 82 190 | (-) 37126 | 0.006783 |
| 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | 0.008360 |
| 2 1 1 1 | 20 22 4 4 | 113 190 | (-) 37157 | 0.006524 |
| 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | -0.018646 |
| 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | 0.012421 |
| 2 1 1 1 | 3 24 1 4 | 3 192 | (-) 37439 | 0.006370 |
| 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | -0.020025 |
| 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | 0.014201 |
| 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | -0.007419 |
| 2 1 1 1 | 26 39 4 4 | 119 207 | (+) 40495 | 0.006816 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.006320 |
| 1 1 2 1 | 33 14 1 4 | 157 182 | (-) 35633 | 0.011054 |
| 1 1 2 1 | 34 14 1 4 | 158 182 | (-) 35634 | -0.007647 |
| 1 1 2 1 | 35 14 1 4 | 159 182 | (-) 35635 | -0.011801 |
| 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | -0.022909 |
| 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | -0.022700 |
| 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | 0.012703 |
| 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | 0.007591 |
| 1 1 2 1 | 53 14 1 4 | 177 182 | (-) 35653 | -0.010924 |
| 1 1 2 1 | 17 17 1 4 | 141 185 | (-) 36205 | -0.007890 |
| 1 1 2 1 | 19 17 1 4 | 143 185 | (-) 36207 | 0.008667 |
| 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | 0.016353 |
| 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | 0.016372 |
| 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | -0.008604 |
| 1 1 2 1 | 37 17 1 4 | 161 185 | (-) 36225 | 0.008371 |
| 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | -0.006926 |
| 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | 0.010674 |
| 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | -0.007026 |
| 1 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | -0.006329 |
| 1 1 2 1 | 39 56 1 4 | 163 224 | (-) 43871 | -0.006842 |
| 4 1 3 1 | 5 14 1 4 | 185 182 | (-) 35661 | -0.007432 |
| 4 1 3 1 | 13 43 1 4 | 193 211 | (+) 41353 | -0.009694 |
| 4 1 3 1 | 15 43 1 4 | 195 211 | (+) 41355 | 0.007405 |
| 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.006842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9152
Printed all single excitations greater than 0.197516
Printed all double excitations greater than 0.006285
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0396 %
Double Excitation Contribution (+/-): 0.9543 % / 2.0061 %
||T1||/||T2|| : 5.7253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.582800 |
| 2 1 | 2 4 | 95 | | 0.722764 |
| 2 1 | 4 4 | 97 | | 0.306949 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.008205 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.008955 |
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.010730 |
| 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.008669 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.010925 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.007399 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.024135 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.025406 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.009399 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.009999 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.017144 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.018561 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.016335 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.017646 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.019301 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.021701 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.018528 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.020910 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.010955 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.013172 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.010501 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.012446 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.007579 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.009298 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.012266 |
| 2 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | -0.009385 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.012778 |
| 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.007523 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.027110 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.029038 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.016163 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.009791 |
| 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.014802 |
| 2 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | 0.007906 |
| 2 1 1 1 | 30 27 1 3 | 30 139 | (-) 27078 | 0.007131 |
| 2 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.010167 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.012854 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.020154 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.019597 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.019569 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.016343 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.026163 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.020319 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.023150 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | 0.013834 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.017487 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.012663 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.014917 |
| 2 1 1 1 | 11 27 3 3 | 73 139 | (+) 27121 | -0.009218 |
| 2 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | 0.011077 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007985 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.010524 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.011339 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | 0.019831 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.021815 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.017580 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.019385 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.023607 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.026659 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.020039 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.023137 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.014879 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.017452 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.012464 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.014834 |
| 2 1 1 1 | 11 27 4 3 | 104 139 | (+) 27152 | -0.008962 |
| 2 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | 0.011024 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007988 |
| 2 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | -0.010550 |
| 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | -0.010142 |
| 2 1 1 1 | 20 30 2 3 | 51 142 | (+) 27687 | -0.006943 |
| 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.007751 |
| 2 1 1 1 | 21 30 2 3 | 52 142 | (-) 27688 | -0.008164 |
| 2 1 1 1 | 15 30 3 3 | 77 142 | (+) 27713 | 0.007333 |
| 2 1 1 1 | 15 30 3 3 | 77 142 | (-) 27713 | -0.008385 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (+) 27715 | 0.009425 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | -0.010908 |
| 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.007845 |
| 2 1 1 1 | 21 30 3 3 | 83 142 | (+) 27719 | 0.006944 |
| 2 1 1 1 | 21 30 3 3 | 83 142 | (-) 27719 | -0.008035 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.014917 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.007736 |
| 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.012097 |
| 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.007106 |
| 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.008671 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.009433 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.027704 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.019387 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.015346 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.017677 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.023041 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.022070 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.018611 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.021043 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.011487 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.013255 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.010475 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.012492 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | -0.007536 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.009336 |
| 1 1 2 1 | 28 26 1 3 | 152 138 | (+) 27004 | 0.007112 |
| 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | -0.009776 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (+) 27010 | 0.007780 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | -0.010764 |
| 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | 0.007304 |
| 1 1 2 1 | 30 28 1 3 | 154 140 | (+) 27398 | -0.007990 |
| 4 1 3 1 | 11 29 1 3 | 191 141 | (-) 27631 | -0.009744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.197017
Printed all double excitations greater than 0.006882
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= 0.404844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332114 9.037285
2 0.336899 9.167480
3 0.404823 11.015791
Converged root to diff. 0.000021 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.680096667564698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2148 %
Double Excitation Contribution (+/-): 0.8351 % / 1.9501 %
||T1||/||T2|| : 5.9080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.744312 |
| 2 1 | 2 4 | 95 | | -0.527095 |
| 2 1 | 3 4 | 96 | | -0.201652 |
| 2 1 | 4 4 | 97 | | -0.212910 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | 0.007521 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.010251 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.008152 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.011218 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.007678 |
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.013346 |
| 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.010368 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.013703 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.008451 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.029311 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.031015 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.011396 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.012242 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.021218 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.023158 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.019319 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.021138 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.024633 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.027698 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.021935 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.025072 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.014823 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.017510 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.013063 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.015499 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.009409 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.011554 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.008220 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.009233 |
| 2 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | 0.006757 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.009553 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.019343 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.020566 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.011006 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.007189 |
| 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | 0.010727 |
| 2 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | 0.007171 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.014619 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.008148 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.013066 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.012794 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.019251 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.013903 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.016107 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | -0.010627 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.013125 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.009189 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.010671 |
| 2 1 1 1 | 11 27 3 3 | 73 139 | (+) 27121 | 0.006732 |
| 2 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.007951 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.007401 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.008107 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.014232 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.015731 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.012187 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.013606 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.017262 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.019448 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.013872 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.016168 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.011230 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.013026 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.008919 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.010613 |
| 2 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.007883 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.006801 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | 0.007661 |
| 2 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | 0.006766 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007153 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.017551 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.009990 |
| 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.015324 |
| 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.008533 |
| 1 1 2 1 | 12 25 1 3 | 136 137 | (-) 26792 | 0.007011 |
| 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.010662 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.011509 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.013839 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.022713 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.017105 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.021013 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.022479 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.027633 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.021990 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.025190 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.014546 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.017544 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.013218 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.015569 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | -0.009581 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.011626 |
| 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | 0.007023 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | 0.007732 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.008248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.197195
Printed all double excitations greater than 0.006676
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5315 %
Double Excitation Contribution (+/-): 0.6844 % / 1.7842 %
||T1||/||T2|| : 6.2857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.703846 |
| 1 2 | 3 1 | 127 | | -0.532917 |
| 1 2 | 6 1 | 130 | | -0.202398 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.006524 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.007139 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.006403 |
| 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | -0.008898 |
| 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | -0.009752 |
| 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.011302 |
| 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.022200 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.020186 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.028634 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.024792 |
| 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | -0.020177 |
| 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | -0.017178 |
| 2 1 1 1 | 29 15 1 4 | 29 183 | (-) 35701 | 0.012061 |
| 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | -0.009028 |
| 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.007750 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.009421 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.010899 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.018123 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.021039 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | 0.016025 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.018127 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.022306 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.025935 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.018170 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.021079 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | 0.014663 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | -0.017228 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | 0.011589 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | -0.013903 |
| 2 1 1 1 | 29 15 2 4 | 60 183 | (+) 35732 | -0.008146 |
| 2 1 1 1 | 29 15 2 4 | 60 183 | (-) 35732 | 0.009769 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | -0.007165 |
| 2 1 1 1 | 30 17 3 4 | 92 185 | (-) 36156 | 0.006684 |
| 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | 0.007362 |
| 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.008015 |
| 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.016060 |
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.014432 |
| 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.021347 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | -0.017788 |
| 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | 0.015761 |
| 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.012863 |
| 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | -0.009001 |
| 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.006937 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | 0.006476 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | -0.008030 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.012796 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.015794 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.011077 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.012980 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.016500 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.019954 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | 0.012591 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | -0.015055 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | -0.011686 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | 0.013883 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.008620 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.010498 |
| 2 1 1 1 | 13 18 2 4 | 44 186 | (-) 36304 | -0.007338 |
| 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | 0.007718 |
| 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | 0.008105 |
| 2 1 1 1 | 20 22 3 4 | 82 190 | (-) 37126 | 0.006783 |
| 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | 0.008360 |
| 2 1 1 1 | 20 22 4 4 | 113 190 | (-) 37157 | 0.006524 |
| 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | -0.018647 |
| 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | 0.012422 |
| 2 1 1 1 | 3 24 1 4 | 3 192 | (-) 37439 | 0.006371 |
| 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | -0.020026 |
| 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | 0.014201 |
| 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | -0.007419 |
| 2 1 1 1 | 26 39 4 4 | 119 207 | (+) 40495 | 0.006816 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.006316 |
| 1 1 2 1 | 33 14 1 4 | 157 182 | (-) 35633 | 0.011055 |
| 1 1 2 1 | 34 14 1 4 | 158 182 | (-) 35634 | -0.007647 |
| 1 1 2 1 | 35 14 1 4 | 159 182 | (-) 35635 | -0.011801 |
| 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | -0.022910 |
| 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | -0.022701 |
| 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | 0.012704 |
| 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | 0.007591 |
| 1 1 2 1 | 53 14 1 4 | 177 182 | (-) 35653 | -0.010925 |
| 1 1 2 1 | 17 17 1 4 | 141 185 | (-) 36205 | -0.007891 |
| 1 1 2 1 | 19 17 1 4 | 143 185 | (-) 36207 | 0.008668 |
| 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | 0.016354 |
| 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | 0.016372 |
| 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | -0.008604 |
| 1 1 2 1 | 37 17 1 4 | 161 185 | (-) 36225 | 0.008371 |
| 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | -0.006926 |
| 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | 0.010674 |
| 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | -0.007026 |
| 1 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | -0.006329 |
| 1 1 2 1 | 39 56 1 4 | 163 224 | (-) 43871 | -0.006842 |
| 4 1 3 1 | 5 14 1 4 | 185 182 | (-) 35661 | -0.007432 |
| 4 1 3 1 | 13 43 1 4 | 193 211 | (+) 41353 | -0.009695 |
| 4 1 3 1 | 15 43 1 4 | 195 211 | (+) 41355 | 0.007405 |
| 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.006842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9153
Printed all single excitations greater than 0.197516
Printed all double excitations greater than 0.006285
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0396 %
Double Excitation Contribution (+/-): 0.9543 % / 2.0061 %
||T1||/||T2|| : 5.7253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.582769 |
| 2 1 | 2 4 | 95 | | 0.722785 |
| 2 1 | 4 4 | 97 | | 0.306958 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.008204 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.008955 |
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.010729 |
| 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.008669 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.010925 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.007398 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.024134 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.025405 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.009399 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.009999 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.017143 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.018560 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.016335 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.017646 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.019300 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.021699 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.018527 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.020909 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.010955 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.013171 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.010500 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.012446 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.007578 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.009298 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.012267 |
| 2 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | -0.009386 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.012779 |
| 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.007524 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.027111 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.029039 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.016164 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.009791 |
| 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.014803 |
| 2 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | 0.007906 |
| 2 1 1 1 | 30 27 1 3 | 30 139 | (-) 27078 | 0.007131 |
| 2 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.010167 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.012854 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.020154 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.019597 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.019570 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.016343 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.026164 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.020320 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.023151 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | 0.013834 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.017488 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.012663 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.014918 |
| 2 1 1 1 | 11 27 3 3 | 73 139 | (+) 27121 | -0.009219 |
| 2 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | 0.011077 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007985 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.010525 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.011340 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | 0.019832 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.021816 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.017580 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.019386 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.023608 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.026659 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.020040 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.023137 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.014879 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.017453 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.012464 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.014835 |
| 2 1 1 1 | 11 27 4 3 | 104 139 | (+) 27152 | -0.008962 |
| 2 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | 0.011024 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007988 |
| 2 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | -0.010551 |
| 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | -0.010142 |
| 2 1 1 1 | 20 30 2 3 | 51 142 | (+) 27687 | -0.006943 |
| 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.007751 |
| 2 1 1 1 | 21 30 2 3 | 52 142 | (-) 27688 | -0.008164 |
| 2 1 1 1 | 15 30 3 3 | 77 142 | (+) 27713 | 0.007333 |
| 2 1 1 1 | 15 30 3 3 | 77 142 | (-) 27713 | -0.008385 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (+) 27715 | 0.009426 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | -0.010909 |
| 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.007845 |
| 2 1 1 1 | 21 30 3 3 | 83 142 | (+) 27719 | 0.006944 |
| 2 1 1 1 | 21 30 3 3 | 83 142 | (-) 27719 | -0.008036 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.014916 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.007735 |
| 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.012096 |
| 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.007106 |
| 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.008670 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.009433 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.027703 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.019386 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.015346 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.017676 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.023040 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.022069 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.018610 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.021042 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.011486 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.013255 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.010474 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.012491 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | -0.007536 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.009335 |
| 1 1 2 1 | 28 26 1 3 | 152 138 | (+) 27004 | 0.007112 |
| 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | -0.009776 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (+) 27010 | 0.007780 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | -0.010765 |
| 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | 0.007304 |
| 1 1 2 1 | 30 28 1 3 | 154 140 | (+) 27398 | -0.007990 |
| 4 1 3 1 | 11 29 1 3 | 191 141 | (-) 27631 | -0.009744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.197017
Printed all double excitations greater than 0.006882
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= 0.336899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332135 9.037846
2 0.336850 9.166141
Converged root to diff. 0.000049 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.748070042996872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2784 %
Double Excitation Contribution (+/-): 0.8140 % / 1.9076 %
||T1||/||T2|| : 5.9785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.744464 |
| 2 1 | 2 4 | 95 | | -0.527080 |
| 2 1 | 3 4 | 96 | | -0.201616 |
| 2 1 | 4 4 | 97 | | -0.212854 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | 0.007468 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.010192 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.008125 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.011184 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.007681 |
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.012939 |
| 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.010093 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.013317 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.008323 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.028722 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.030670 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.011068 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.011934 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.020685 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.022649 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.018904 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.020742 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.024173 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.027246 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.021672 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.024810 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.014656 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.017339 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.013006 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.015439 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.009388 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.011529 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.008216 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.008992 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.009326 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.018998 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.020361 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.010954 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.007150 |
| 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | 0.010687 |
| 2 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | 0.007178 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.014332 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.007992 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.012844 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.012597 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.018995 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.013751 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.015961 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | -0.010526 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.013016 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.009149 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.010633 |
| 2 1 1 1 | 11 27 3 3 | 73 139 | (+) 27121 | 0.006716 |
| 2 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.007934 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.007210 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.007929 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.013919 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.015434 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.011948 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.013376 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.016985 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.019179 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.013721 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.016017 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.011119 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.012916 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.008882 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.010574 |
| 2 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.007866 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.006711 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | 0.007604 |
| 2 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | 0.006719 |
| 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.006607 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007091 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.017460 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.009929 |
| 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.015263 |
| 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.008519 |
| 1 1 2 1 | 12 25 1 3 | 136 137 | (-) 26792 | 0.007004 |
| 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.010677 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.011193 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.013499 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.022207 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.016745 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.020621 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.022067 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.027187 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.021726 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.024930 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.014384 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.017373 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.013160 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.015509 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | -0.009559 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.011601 |
| 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | 0.006987 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | 0.007710 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.008243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.197260
Printed all double excitations greater than 0.006599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5818 %
Double Excitation Contribution (+/-): 0.6679 % / 1.7503 %
||T1||/||T2|| : 6.3524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.703985 |
| 1 2 | 3 1 | 127 | | -0.532989 |
| 1 2 | 6 1 | 130 | | -0.202440 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.006400 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.007073 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.006311 |
| 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | -0.008853 |
| 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | -0.009726 |
| 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.011088 |
| 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.021852 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.019910 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.028319 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.024612 |
| 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | -0.020053 |
| 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | -0.017135 |
| 2 1 1 1 | 29 15 1 4 | 29 183 | (-) 35701 | 0.012046 |
| 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | -0.009026 |
| 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.007765 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.009178 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.010663 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.017723 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.020652 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | 0.015715 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.017827 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.021953 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.025592 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.017975 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.020888 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | 0.014528 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | -0.017095 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | 0.011545 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | -0.013858 |
| 2 1 1 1 | 29 15 2 4 | 60 183 | (+) 35732 | -0.008131 |
| 2 1 1 1 | 29 15 2 4 | 60 183 | (-) 35732 | 0.009754 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | -0.007164 |
| 2 1 1 1 | 30 17 3 4 | 92 185 | (-) 36156 | 0.006653 |
| 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | 0.007344 |
| 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.007869 |
| 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.015820 |
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.014244 |
| 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.021126 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | -0.017666 |
| 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | 0.015671 |
| 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.012832 |
| 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | -0.008990 |
| 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.006934 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | 0.006313 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | -0.007866 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.012525 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.015525 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.010870 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.012776 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.016255 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.019714 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | 0.012463 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | -0.014927 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | -0.011586 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | 0.013786 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.008590 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.010467 |
| 2 1 1 1 | 13 18 2 4 | 44 186 | (-) 36304 | -0.007327 |
| 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | 0.007522 |
| 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | 0.008027 |
| 2 1 1 1 | 20 22 3 4 | 82 190 | (-) 37126 | 0.006748 |
| 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | 0.008272 |
| 2 1 1 1 | 20 22 4 4 | 113 190 | (-) 37157 | 0.006485 |
| 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | -0.018193 |
| 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | 0.012130 |
| 2 1 1 1 | 3 24 1 4 | 3 192 | (-) 37439 | 0.006314 |
| 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | -0.019750 |
| 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | 0.014015 |
| 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | -0.007396 |
| 2 1 1 1 | 26 39 4 4 | 119 207 | (+) 40495 | 0.006770 |
| 1 1 2 1 | 33 14 1 4 | 157 182 | (-) 35633 | 0.010674 |
| 1 1 2 1 | 34 14 1 4 | 158 182 | (-) 35634 | -0.007413 |
| 1 1 2 1 | 35 14 1 4 | 159 182 | (-) 35635 | -0.011447 |
| 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | -0.022416 |
| 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | -0.022435 |
| 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | 0.012632 |
| 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | 0.007547 |
| 1 1 2 1 | 53 14 1 4 | 177 182 | (-) 35653 | -0.010883 |
| 1 1 2 1 | 17 17 1 4 | 141 185 | (-) 36205 | -0.007626 |
| 1 1 2 1 | 19 17 1 4 | 143 185 | (-) 36207 | 0.008423 |
| 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | 0.016021 |
| 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | 0.016194 |
| 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | -0.008560 |
| 1 1 2 1 | 37 17 1 4 | 161 185 | (-) 36225 | 0.008341 |
| 1 1 2 1 | 44 23 1 4 | 168 191 | (-) 37408 | 0.006225 |
| 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | -0.006882 |
| 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | 0.010599 |
| 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | -0.006979 |
| 1 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | -0.006344 |
| 1 1 2 1 | 39 56 1 4 | 163 224 | (-) 43871 | -0.006834 |
| 4 1 3 1 | 5 14 1 4 | 185 182 | (-) 35661 | -0.007447 |
| 4 1 3 1 | 13 43 1 4 | 193 211 | (+) 41353 | -0.009653 |
| 4 1 3 1 | 15 43 1 4 | 195 211 | (+) 41355 | 0.007375 |
| 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.006834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9152
Printed all single excitations greater than 0.197567
Printed all double excitations greater than 0.006220
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.332135
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332153 9.038346
Converged root to diff. -0.000018 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.752766443091588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2827 %
Double Excitation Contribution (+/-): 0.8127 % / 1.9046 %
||T1||/||T2|| : 5.9834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.744458 |
| 2 1 | 2 4 | 95 | | -0.527111 |
| 2 1 | 3 4 | 96 | | -0.201650 |
| 2 1 | 4 4 | 97 | | -0.212871 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | 0.007462 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.010185 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.008118 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.011177 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.007677 |
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.012917 |
| 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.010078 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.013295 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.008312 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.028684 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.030643 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.011052 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.011915 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.020657 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.022617 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.018881 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.020716 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.024148 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.027219 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.021655 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.024791 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.014647 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.017330 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.013000 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.015433 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.009384 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.011526 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.008215 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.008979 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.009313 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.018978 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.020345 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.010950 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.007145 |
| 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | 0.010682 |
| 2 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | 0.007176 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.014315 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.007982 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.012832 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.012582 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.018977 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.013739 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.015950 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | -0.010518 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.013009 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.009145 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.010629 |
| 2 1 1 1 | 11 27 3 3 | 73 139 | (+) 27121 | 0.006713 |
| 2 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.007931 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.007202 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.007919 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.013904 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.015417 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.011937 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.013364 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.016970 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.019162 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.013711 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.016007 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.011113 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.012909 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.008878 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.010570 |
| 2 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.007863 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.006706 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | 0.007600 |
| 2 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | 0.006718 |
| 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.006605 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007089 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.017452 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.009922 |
| 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.015256 |
| 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.008517 |
| 1 1 2 1 | 12 25 1 3 | 136 137 | (-) 26792 | 0.007001 |
| 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.010675 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.011175 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.013479 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.022175 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.016722 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.020594 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.022043 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.027159 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.021708 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.024911 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.014375 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.017364 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.013154 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.015503 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | -0.009555 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.011598 |
| 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | 0.006982 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | 0.007705 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.008242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.197264
Printed all double excitations greater than 0.006594
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.408128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3338933120 9.0856991986
2 0.3402273943 9.2580583446
3 0.4059841296 11.0473901341
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.751026233692073
@@ 3 2 -106.744692151429931
@@ 3 3 -106.678935416098454
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3574 %
Double Excitation Contribution : 7.6426 %
||T1||/||T2|| : 3.4763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.743075 |
| 3 1 | 2 4 | 95 | | -0.508167 |
| 3 1 | 4 4 | 97 | | -0.195048 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.058510 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.061873 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.056265 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | 26826 | 0.055340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9284
Printed all single excitations greater than 0.192205
Printed all double excitations greater than 0.055291
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5863 %
Double Excitation Contribution : 7.4137 %
||T1||/||T2|| : 3.5339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.705059 |
| 1 3 | 3 1 | 143 | | -0.524069 |
| 1 3 | 6 1 | 146 | | -0.199185 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.061072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9029
Printed all single excitations greater than 0.192444
Printed all double excitations greater than 0.054456
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2587 %
Double Excitation Contribution : 7.7413 %
||T1||/||T2|| : 3.4522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.551280 |
| 3 1 | 2 4 | 95 | | 0.721029 |
| 3 1 | 4 4 | 97 | | 0.292613 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.057986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.192103
Printed all double excitations greater than 0.055647
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= 0.405984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333896 9.085762
2 0.340227 9.258054
3 0.405987 11.047468
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.678932569288889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3624 %
Double Excitation Contribution : 7.6376 %
||T1||/||T2|| : 3.4775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.743087 |
| 3 1 | 2 4 | 95 | | -0.508183 |
| 3 1 | 4 4 | 97 | | -0.195047 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.058476 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.061851 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.056239 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | 26826 | 0.055313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9284
Printed all single excitations greater than 0.192211
Printed all double excitations greater than 0.055272
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5906 %
Double Excitation Contribution : 7.4094 %
||T1||/||T2|| : 3.5350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.705079 |
| 1 3 | 3 1 | 143 | | -0.524082 |
| 1 3 | 6 1 | 146 | | -0.199186 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.061051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9029
Printed all single excitations greater than 0.192448
Printed all double excitations greater than 0.054441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2639 %
Double Excitation Contribution : 7.7361 %
||T1||/||T2|| : 3.4535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.551306 |
| 3 1 | 2 4 | 95 | | 0.721048 |
| 3 1 | 4 4 | 97 | | 0.292607 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.057968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.192108
Printed all double excitations greater than 0.055628
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= 0.340227
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333917 9.086341
2 0.340211 9.257620
Converged root to diff. 0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.744708277758392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5125 %
Double Excitation Contribution : 7.4875 %
||T1||/||T2|| : 3.5151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.743417 |
| 3 1 | 2 4 | 95 | | -0.508305 |
| 3 1 | 4 4 | 97 | | -0.195084 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.057376 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.061212 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.055408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9269
Printed all single excitations greater than 0.192367
Printed all double excitations greater than 0.054726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7156 %
Double Excitation Contribution : 7.2844 %
||T1||/||T2|| : 3.5676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.705319 |
| 1 3 | 3 1 | 143 | | -0.524172 |
| 1 3 | 6 1 | 146 | | -0.199200 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.060455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9031
Printed all single excitations greater than 0.192578
Printed all double excitations greater than 0.053979
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.333917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333916 9.086306
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.751003933306535
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5259 %
Double Excitation Contribution : 7.4741 %
||T1||/||T2|| : 3.5185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.743457 |
| 3 1 | 2 4 | 95 | | -0.508348 |
| 3 1 | 4 4 | 97 | | -0.195110 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.057275 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.061152 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.055330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9270
Printed all single excitations greater than 0.192381
Printed all double excitations greater than 0.054677
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.406811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3321337389 9.0378187779
2 0.3369156786 9.1679419761
3 0.4048437322 11.0163583416
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.752785806827731
@@ 3 2 -106.748003867136973
@@ 3 3 -106.680075813523700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2149 %
Double Excitation Contribution (+/-): 0.8351 % / 1.9501 %
||T1||/||T2|| : 5.9080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.744267 |
| 3 1 | 2 4 | 95 | | -0.527104 |
| 3 1 | 3 4 | 96 | | -0.201642 |
| 3 1 | 4 4 | 97 | | -0.212915 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | 0.007520 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.010250 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.008151 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.011217 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.007677 |
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.013345 |
| 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.010368 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.013703 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.008450 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.029309 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.031013 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.011508 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.013838 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.022711 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.017104 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.021012 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.022478 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.027632 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.021988 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.025188 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.014545 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.017543 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.013218 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.015568 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.009580 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.011626 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.008248 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.009233 |
| 3 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | 0.006757 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.009553 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.019344 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.020567 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.011006 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.007189 |
| 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | 0.010727 |
| 3 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | 0.007171 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.008107 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.015731 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.013606 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.019448 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.016168 |
| 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.013027 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.010613 |
| 3 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.007883 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.014620 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.008148 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.013066 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.012795 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.019252 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.013904 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.016107 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.010627 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.013126 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.009189 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.010672 |
| 3 1 1 1 | 11 27 4 3 | 104 139 | (+) 27152 | 0.006733 |
| 3 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.007951 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.006801 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | 0.007661 |
| 3 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | 0.006766 |
| 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007153 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.017550 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.009989 |
| 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.015323 |
| 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.008532 |
| 4 1 2 1 | 12 25 1 3 | 136 137 | (-) 26792 | 0.007010 |
| 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.010661 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.012241 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.023157 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.021137 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.027696 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.025070 |
| 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.017509 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.015498 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.011553 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.008220 |
| 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | 0.007023 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | 0.007732 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.011395 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.021216 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.019317 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.024632 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.021934 |
| 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.014823 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.013062 |
| 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | 0.009408 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.007401 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.014233 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.012188 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.017262 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.013872 |
| 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | 0.011230 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.008920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.197195
Printed all double excitations greater than 0.006675
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5315 %
Double Excitation Contribution (+/-): 0.6844 % / 1.7842 %
||T1||/||T2|| : 6.2857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.703823 |
| 1 3 | 3 1 | 143 | | -0.532898 |
| 1 3 | 6 1 | 146 | | -0.202390 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.006528 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.007144 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.006320 |
| 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.006842 |
| 3 1 1 1 | 29 38 1 4 | 29 206 | (-) 40209 | 0.011054 |
| 3 1 1 1 | 30 38 1 4 | 30 206 | (-) 40210 | -0.007647 |
| 3 1 1 1 | 31 38 1 4 | 31 206 | (-) 40211 | -0.011801 |
| 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | -0.022909 |
| 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | -0.022700 |
| 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | 0.012703 |
| 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | 0.007591 |
| 3 1 1 1 | 18 38 2 4 | 49 206 | (-) 40229 | -0.010924 |
| 3 1 1 1 | 26 38 2 4 | 57 206 | (-) 40237 | -0.007432 |
| 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.010898 |
| 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.021038 |
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.018127 |
| 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.025935 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.021079 |
| 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | -0.017227 |
| 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | -0.013902 |
| 3 1 1 1 | 4 38 4 4 | 97 206 | (-) 40277 | 0.009768 |
| 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | -0.007165 |
| 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.011301 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.022200 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.020185 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.028633 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.024792 |
| 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | -0.020177 |
| 3 1 1 1 | 13 41 1 4 | 13 209 | (-) 40781 | -0.007890 |
| 3 1 1 1 | 15 41 1 4 | 15 209 | (-) 40783 | 0.008667 |
| 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | 0.016353 |
| 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | 0.016372 |
| 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | -0.008604 |
| 3 1 1 1 | 2 41 2 4 | 33 209 | (-) 40801 | 0.008371 |
| 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | -0.008029 |
| 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.015793 |
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.012979 |
| 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.019953 |
| 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | -0.015054 |
| 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | 0.013883 |
| 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.010498 |
| 3 1 1 1 | 19 41 3 4 | 81 209 | (-) 40849 | -0.007337 |
| 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.008015 |
| 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.016059 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.014431 |
| 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.021346 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | -0.017787 |
| 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | 0.015761 |
| 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.012863 |
| 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | -0.009001 |
| 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.006937 |
| 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.007718 |
| 3 1 1 1 | 9 47 2 4 | 40 215 | (-) 41984 | 0.006370 |
| 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | -0.006926 |
| 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | -0.017178 |
| 4 1 2 1 | 4 38 1 4 | 128 206 | (-) 40308 | 0.012061 |
| 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | -0.009028 |
| 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.007750 |
| 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | -0.020025 |
| 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | 0.014201 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.006407 |
| 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | -0.008898 |
| 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | -0.009751 |
| 1 1 3 1 | 20 40 1 4 | 160 208 | (-) 40732 | 0.006684 |
| 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | 0.007362 |
| 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | 0.008360 |
| 1 1 3 1 | 10 45 1 4 | 150 213 | (-) 41702 | 0.006524 |
| 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | 0.008105 |
| 1 1 3 1 | 41 45 1 4 | 181 213 | (-) 41733 | 0.006783 |
| 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | -0.018646 |
| 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | 0.012421 |
| 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | -0.007419 |
| 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | 0.010674 |
| 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | -0.007026 |
| 3 2 1 2 | 3 11 3 1 | 65 235 | (+) 45929 | -0.009694 |
| 3 2 1 2 | 5 11 3 1 | 67 235 | (+) 45931 | 0.007405 |
| 3 2 1 2 | 1 23 1 1 | 1 247 | (+) 48217 | -0.006329 |
| 3 2 1 2 | 4 24 2 1 | 35 248 | (-) 48447 | 0.006842 |
| 1 2 3 2 | 47 6 1 1 | 187 230 | (+) 45071 | 0.006816 |
| 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.018122 |
| 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.012795 |
| 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.022305 |
| 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.016499 |
| 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.018170 |
| 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | -0.012591 |
| 4 1 1 2 | 7 44 4 1 | 55 168 | (+) 77153 | 0.008146 |
| 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | -0.014662 |
| 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | 0.011685 |
| 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.009421 |
| 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | -0.006476 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | -0.016024 |
| 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.011077 |
| 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | -0.011589 |
| 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.008620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9152
Printed all single excitations greater than 0.197516
Printed all double excitations greater than 0.006285
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0396 %
Double Excitation Contribution (+/-): 0.9543 % / 2.0061 %
||T1||/||T2|| : 5.7253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.582800 |
| 3 1 | 2 4 | 95 | | 0.722764 |
| 3 1 | 4 4 | 97 | | 0.306949 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.008205 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.008955 |
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.010730 |
| 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.008669 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.010925 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.007399 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.024135 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.025406 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.009433 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.027704 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.019387 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.015346 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.017677 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.023041 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.022070 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.018611 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.021043 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.011487 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.013255 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.010475 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.012492 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.007536 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.009336 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.012266 |
| 3 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | -0.009385 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.012778 |
| 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.007523 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.027110 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.029038 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.016163 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.009791 |
| 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.014802 |
| 3 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | 0.007906 |
| 3 1 1 1 | 30 27 1 3 | 30 139 | (-) 27078 | 0.007131 |
| 3 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.010167 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.011339 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.021815 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.019385 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.026659 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.023137 |
| 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.017452 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.014834 |
| 3 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | 0.011024 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007988 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.012854 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.020154 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.019597 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.019569 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.016343 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.026163 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.020319 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.023150 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.013834 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.017487 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.012663 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.014917 |
| 3 1 1 1 | 11 27 4 3 | 104 139 | (+) 27152 | -0.009218 |
| 3 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | 0.011077 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007985 |
| 3 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | -0.010550 |
| 3 1 1 1 | 15 30 2 3 | 46 142 | (-) 27682 | -0.008385 |
| 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | -0.010908 |
| 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.007845 |
| 3 1 1 1 | 21 30 2 3 | 52 142 | (-) 27688 | -0.008035 |
| 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | -0.010142 |
| 3 1 1 1 | 20 30 3 3 | 82 142 | (+) 27718 | -0.006943 |
| 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.007751 |
| 3 1 1 1 | 21 30 3 3 | 83 142 | (-) 27719 | -0.008164 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.014917 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.007736 |
| 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.012097 |
| 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.007106 |
| 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.008671 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.009999 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.018561 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.017646 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.021701 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.020910 |
| 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.013172 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.012446 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.009298 |
| 1 1 3 1 | 12 26 1 3 | 152 138 | (+) 27004 | 0.007112 |
| 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | -0.009776 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (+) 27010 | 0.007780 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | -0.010764 |
| 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | 0.007304 |
| 1 1 3 1 | 45 28 1 3 | 185 140 | (+) 27429 | -0.007990 |
| 1 1 3 1 | 51 29 1 3 | 191 141 | (-) 27631 | -0.009744 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.009399 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.017144 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.016335 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.019301 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.018528 |
| 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.010955 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.010501 |
| 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | 0.007579 |
| 4 2 1 1 | 3 13 1 4 | 3 106 | (+) 69289 | -0.006944 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.010524 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | -0.019831 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.017580 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.023607 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.020039 |
| 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | -0.014879 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.012464 |
| 2 2 3 1 | 25 9 1 4 | 120 102 | (+) 68902 | 0.008962 |
| 2 2 3 1 | 28 12 1 4 | 123 105 | (+) 69283 | -0.007333 |
| 2 2 3 1 | 30 12 1 4 | 125 105 | (+) 69285 | -0.009425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.197017
Printed all double excitations greater than 0.006882
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= 0.404844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332114 9.037285
2 0.336899 9.167480
3 0.404823 11.015791
Converged root to diff. 0.000021 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.680096667564698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2148 %
Double Excitation Contribution (+/-): 0.8351 % / 1.9501 %
||T1||/||T2|| : 5.9080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.744312 |
| 3 1 | 2 4 | 95 | | -0.527095 |
| 3 1 | 3 4 | 96 | | -0.201652 |
| 3 1 | 4 4 | 97 | | -0.212910 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | 0.007521 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.010251 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.008152 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.011218 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.007678 |
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.013346 |
| 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.010368 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.013703 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.008451 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.029311 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.031015 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.011509 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.013839 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.022713 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.017105 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.021013 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.022479 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.027633 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.021990 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.025190 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.014546 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.017544 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.013218 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.015569 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.009581 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.011626 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.008248 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.009233 |
| 3 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | 0.006757 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.009553 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.019343 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.020566 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.011006 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.007189 |
| 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | 0.010727 |
| 3 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | 0.007171 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.008107 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.015731 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.013606 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.019448 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.016168 |
| 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.013026 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.010613 |
| 3 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.007883 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.014619 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.008148 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.013066 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.012794 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.019251 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.013903 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.016107 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.010627 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.013125 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.009189 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.010671 |
| 3 1 1 1 | 11 27 4 3 | 104 139 | (+) 27152 | 0.006732 |
| 3 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.007951 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.006801 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | 0.007661 |
| 3 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | 0.006766 |
| 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007153 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.017551 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.009990 |
| 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.015324 |
| 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.008533 |
| 4 1 2 1 | 12 25 1 3 | 136 137 | (-) 26792 | 0.007011 |
| 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.010662 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.012242 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.023158 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.021138 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.027698 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.025072 |
| 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.017510 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.015499 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.011554 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.008220 |
| 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | 0.007023 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | 0.007732 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.011396 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.021218 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.019319 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.024633 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.021935 |
| 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.014823 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.013063 |
| 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | 0.009409 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.007401 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.014232 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.012187 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.017262 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.013872 |
| 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | 0.011230 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.008919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.197195
Printed all double excitations greater than 0.006676
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5315 %
Double Excitation Contribution (+/-): 0.6844 % / 1.7842 %
||T1||/||T2|| : 6.2857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.703846 |
| 1 3 | 3 1 | 143 | | -0.532917 |
| 1 3 | 6 1 | 146 | | -0.202398 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.006524 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.007139 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.006316 |
| 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.006842 |
| 3 1 1 1 | 29 38 1 4 | 29 206 | (-) 40209 | 0.011055 |
| 3 1 1 1 | 30 38 1 4 | 30 206 | (-) 40210 | -0.007647 |
| 3 1 1 1 | 31 38 1 4 | 31 206 | (-) 40211 | -0.011801 |
| 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | -0.022910 |
| 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | -0.022701 |
| 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | 0.012704 |
| 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | 0.007591 |
| 3 1 1 1 | 18 38 2 4 | 49 206 | (-) 40229 | -0.010925 |
| 3 1 1 1 | 26 38 2 4 | 57 206 | (-) 40237 | -0.007432 |
| 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.010899 |
| 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.021039 |
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.018127 |
| 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.025935 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.021079 |
| 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | -0.017228 |
| 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | -0.013903 |
| 3 1 1 1 | 4 38 4 4 | 97 206 | (-) 40277 | 0.009769 |
| 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | -0.007165 |
| 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.011302 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.022200 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.020186 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.028634 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.024792 |
| 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | -0.020177 |
| 3 1 1 1 | 13 41 1 4 | 13 209 | (-) 40781 | -0.007891 |
| 3 1 1 1 | 15 41 1 4 | 15 209 | (-) 40783 | 0.008668 |
| 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | 0.016354 |
| 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | 0.016372 |
| 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | -0.008604 |
| 3 1 1 1 | 2 41 2 4 | 33 209 | (-) 40801 | 0.008371 |
| 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | -0.008030 |
| 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.015794 |
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.012980 |
| 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.019954 |
| 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | -0.015055 |
| 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | 0.013883 |
| 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.010498 |
| 3 1 1 1 | 19 41 3 4 | 81 209 | (-) 40849 | -0.007338 |
| 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.008015 |
| 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.016060 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.014432 |
| 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.021347 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | -0.017788 |
| 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | 0.015761 |
| 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.012863 |
| 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | -0.009001 |
| 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.006937 |
| 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.007718 |
| 3 1 1 1 | 9 47 2 4 | 40 215 | (-) 41984 | 0.006371 |
| 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | -0.006926 |
| 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | -0.017178 |
| 4 1 2 1 | 4 38 1 4 | 128 206 | (-) 40308 | 0.012061 |
| 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | -0.009028 |
| 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.007750 |
| 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | -0.020026 |
| 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | 0.014201 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.006403 |
| 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | -0.008898 |
| 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | -0.009752 |
| 1 1 3 1 | 20 40 1 4 | 160 208 | (-) 40732 | 0.006684 |
| 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | 0.007362 |
| 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | 0.008360 |
| 1 1 3 1 | 10 45 1 4 | 150 213 | (-) 41702 | 0.006524 |
| 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | 0.008105 |
| 1 1 3 1 | 41 45 1 4 | 181 213 | (-) 41733 | 0.006783 |
| 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | -0.018647 |
| 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | 0.012422 |
| 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | -0.007419 |
| 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | 0.010674 |
| 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | -0.007026 |
| 3 2 1 2 | 3 11 3 1 | 65 235 | (+) 45929 | -0.009695 |
| 3 2 1 2 | 5 11 3 1 | 67 235 | (+) 45931 | 0.007405 |
| 3 2 1 2 | 1 23 1 1 | 1 247 | (+) 48217 | -0.006329 |
| 3 2 1 2 | 4 24 2 1 | 35 248 | (-) 48447 | 0.006842 |
| 1 2 3 2 | 47 6 1 1 | 187 230 | (+) 45071 | 0.006816 |
| 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.018123 |
| 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.012796 |
| 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.022306 |
| 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.016500 |
| 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.018170 |
| 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | -0.012591 |
| 4 1 1 2 | 7 44 4 1 | 55 168 | (+) 77153 | 0.008146 |
| 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | -0.014663 |
| 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | 0.011686 |
| 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.009421 |
| 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | -0.006476 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | -0.016025 |
| 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.011077 |
| 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | -0.011589 |
| 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.008620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9153
Printed all single excitations greater than 0.197516
Printed all double excitations greater than 0.006285
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0396 %
Double Excitation Contribution (+/-): 0.9543 % / 2.0061 %
||T1||/||T2|| : 5.7253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.582769 |
| 3 1 | 2 4 | 95 | | 0.722785 |
| 3 1 | 4 4 | 97 | | 0.306958 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.008204 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.008955 |
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.010729 |
| 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.008669 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.010925 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.007398 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.024134 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.025405 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.009433 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.027703 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.019386 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.015346 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.017676 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.023040 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.022069 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.018610 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.021042 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.011486 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.013255 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.010474 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.012491 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.007536 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.009335 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.012267 |
| 3 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | -0.009386 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.012779 |
| 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.007524 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.027111 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.029039 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.016164 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.009791 |
| 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.014803 |
| 3 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | 0.007906 |
| 3 1 1 1 | 30 27 1 3 | 30 139 | (-) 27078 | 0.007131 |
| 3 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.010167 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.011340 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.021816 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.019386 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.026659 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.023137 |
| 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.017453 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.014835 |
| 3 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | 0.011024 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007988 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.012854 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.020154 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.019597 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.019570 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.016343 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.026164 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.020320 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.023151 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.013834 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.017488 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.012663 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.014918 |
| 3 1 1 1 | 11 27 4 3 | 104 139 | (+) 27152 | -0.009219 |
| 3 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | 0.011077 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007985 |
| 3 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | -0.010551 |
| 3 1 1 1 | 15 30 2 3 | 46 142 | (-) 27682 | -0.008385 |
| 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | -0.010909 |
| 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.007845 |
| 3 1 1 1 | 21 30 2 3 | 52 142 | (-) 27688 | -0.008036 |
| 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | -0.010142 |
| 3 1 1 1 | 20 30 3 3 | 82 142 | (+) 27718 | -0.006943 |
| 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.007751 |
| 3 1 1 1 | 21 30 3 3 | 83 142 | (-) 27719 | -0.008164 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.014916 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.007735 |
| 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.012096 |
| 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.007106 |
| 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.008670 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.009999 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.018560 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.017646 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.021699 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.020909 |
| 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.013171 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.012446 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.009298 |
| 1 1 3 1 | 12 26 1 3 | 152 138 | (+) 27004 | 0.007112 |
| 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | -0.009776 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (+) 27010 | 0.007780 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | -0.010765 |
| 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | 0.007304 |
| 1 1 3 1 | 45 28 1 3 | 185 140 | (+) 27429 | -0.007990 |
| 1 1 3 1 | 51 29 1 3 | 191 141 | (-) 27631 | -0.009744 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.009399 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.017143 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.016335 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.019300 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.018527 |
| 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.010955 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.010500 |
| 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | 0.007578 |
| 4 2 1 1 | 3 13 1 4 | 3 106 | (+) 69289 | -0.006944 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.010525 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | -0.019832 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.017580 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.023608 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.020040 |
| 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | -0.014879 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.012464 |
| 2 2 3 1 | 25 9 1 4 | 120 102 | (+) 68902 | 0.008962 |
| 2 2 3 1 | 28 12 1 4 | 123 105 | (+) 69283 | -0.007333 |
| 2 2 3 1 | 30 12 1 4 | 125 105 | (+) 69285 | -0.009426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.197017
Printed all double excitations greater than 0.006882
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= 0.336899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332135 9.037846
2 0.336850 9.166141
Converged root to diff. 0.000049 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.748070042996858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2784 %
Double Excitation Contribution (+/-): 0.8140 % / 1.9076 %
||T1||/||T2|| : 5.9785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.744464 |
| 3 1 | 2 4 | 95 | | -0.527080 |
| 3 1 | 3 4 | 96 | | -0.201616 |
| 3 1 | 4 4 | 97 | | -0.212854 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | 0.007468 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.010192 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.008125 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.011184 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.007681 |
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.012939 |
| 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.010093 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.013317 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.008323 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.028722 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.030670 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.011193 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.013499 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.022207 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.016745 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.020621 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.022067 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.027187 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.021726 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.024930 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.014384 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.017373 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.013160 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.015509 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.009559 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.011601 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.008243 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.008992 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.009326 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.018998 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.020361 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.010954 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.007150 |
| 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | 0.010687 |
| 3 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | 0.007178 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.007929 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.015434 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.013376 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.019179 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.016017 |
| 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.012916 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.010574 |
| 3 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.007866 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.014332 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.007992 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.012844 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.012597 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.018995 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.013751 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.015961 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.010526 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.013016 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.009149 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.010633 |
| 3 1 1 1 | 11 27 4 3 | 104 139 | (+) 27152 | 0.006716 |
| 3 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.007934 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.006711 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | 0.007604 |
| 3 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | 0.006719 |
| 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007091 |
| 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.006607 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.017460 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.009929 |
| 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.015263 |
| 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.008519 |
| 4 1 2 1 | 12 25 1 3 | 136 137 | (-) 26792 | 0.007004 |
| 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.010677 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.011934 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.022649 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.020742 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.027246 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.024810 |
| 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.017339 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.015439 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.011529 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.008216 |
| 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | 0.006987 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | 0.007710 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.011068 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.020685 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.018904 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.024173 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.021672 |
| 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.014656 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.013006 |
| 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | 0.009388 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.007210 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.013919 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.011948 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.016985 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.013721 |
| 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | 0.011119 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.008882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.197260
Printed all double excitations greater than 0.006599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5818 %
Double Excitation Contribution (+/-): 0.6679 % / 1.7503 %
||T1||/||T2|| : 6.3524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.703985 |
| 1 3 | 3 1 | 143 | | -0.532989 |
| 1 3 | 6 1 | 146 | | -0.202440 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.006400 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.007073 |
| 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.006834 |
| 3 1 1 1 | 29 38 1 4 | 29 206 | (-) 40209 | 0.010674 |
| 3 1 1 1 | 30 38 1 4 | 30 206 | (-) 40210 | -0.007413 |
| 3 1 1 1 | 31 38 1 4 | 31 206 | (-) 40211 | -0.011447 |
| 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | -0.022416 |
| 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | -0.022435 |
| 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | 0.012632 |
| 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | 0.007547 |
| 3 1 1 1 | 18 38 2 4 | 49 206 | (-) 40229 | -0.010883 |
| 3 1 1 1 | 26 38 2 4 | 57 206 | (-) 40237 | -0.007447 |
| 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.010663 |
| 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.020652 |
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.017827 |
| 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.025592 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.020888 |
| 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | -0.017095 |
| 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | -0.013858 |
| 3 1 1 1 | 4 38 4 4 | 97 206 | (-) 40277 | 0.009754 |
| 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | -0.007164 |
| 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.011088 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.021852 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.019910 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.028319 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.024612 |
| 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | -0.020053 |
| 3 1 1 1 | 13 41 1 4 | 13 209 | (-) 40781 | -0.007626 |
| 3 1 1 1 | 15 41 1 4 | 15 209 | (-) 40783 | 0.008423 |
| 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | 0.016021 |
| 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | 0.016194 |
| 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | -0.008560 |
| 3 1 1 1 | 2 41 2 4 | 33 209 | (-) 40801 | 0.008341 |
| 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | -0.007866 |
| 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.015525 |
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.012776 |
| 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.019714 |
| 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | -0.014927 |
| 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | 0.013786 |
| 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.010467 |
| 3 1 1 1 | 19 41 3 4 | 81 209 | (-) 40849 | -0.007327 |
| 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.007869 |
| 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.015820 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.014244 |
| 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.021126 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | -0.017666 |
| 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | 0.015671 |
| 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.012832 |
| 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | -0.008990 |
| 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.006934 |
| 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.007522 |
| 3 1 1 1 | 9 47 2 4 | 40 215 | (-) 41984 | 0.006314 |
| 3 1 1 1 | 9 47 3 4 | 71 215 | (-) 42015 | 0.006225 |
| 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | -0.006882 |
| 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | -0.017135 |
| 4 1 2 1 | 4 38 1 4 | 128 206 | (-) 40308 | 0.012046 |
| 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | -0.009026 |
| 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.007765 |
| 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | -0.019750 |
| 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | 0.014015 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.006311 |
| 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | -0.008853 |
| 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | -0.009726 |
| 1 1 3 1 | 20 40 1 4 | 160 208 | (-) 40732 | 0.006653 |
| 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | 0.007344 |
| 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | 0.008272 |
| 1 1 3 1 | 10 45 1 4 | 150 213 | (-) 41702 | 0.006485 |
| 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | 0.008027 |
| 1 1 3 1 | 41 45 1 4 | 181 213 | (-) 41733 | 0.006748 |
| 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | -0.018193 |
| 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | 0.012130 |
| 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | -0.007396 |
| 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | 0.010599 |
| 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | -0.006979 |
| 3 2 1 2 | 3 11 3 1 | 65 235 | (+) 45929 | -0.009653 |
| 3 2 1 2 | 5 11 3 1 | 67 235 | (+) 45931 | 0.007375 |
| 3 2 1 2 | 1 23 1 1 | 1 247 | (+) 48217 | -0.006344 |
| 3 2 1 2 | 4 24 2 1 | 35 248 | (-) 48447 | 0.006834 |
| 1 2 3 2 | 47 6 1 1 | 187 230 | (+) 45071 | 0.006770 |
| 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.017723 |
| 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.012525 |
| 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.021953 |
| 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.016255 |
| 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.017975 |
| 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | -0.012463 |
| 4 1 1 2 | 7 44 4 1 | 55 168 | (+) 77153 | 0.008131 |
| 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | -0.014528 |
| 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | 0.011586 |
| 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.009178 |
| 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | -0.006313 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | -0.015715 |
| 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.010870 |
| 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | -0.011545 |
| 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.008590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9152
Printed all single excitations greater than 0.197567
Printed all double excitations greater than 0.006220
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.332135
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332153 9.038346
Converged root to diff. -0.000018 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.752766443091588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2827 %
Double Excitation Contribution (+/-): 0.8127 % / 1.9046 %
||T1||/||T2|| : 5.9834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.744458 |
| 3 1 | 2 4 | 95 | | -0.527111 |
| 3 1 | 3 4 | 96 | | -0.201650 |
| 3 1 | 4 4 | 97 | | -0.212871 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | 0.007462 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.010185 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.008118 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.011177 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.007677 |
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.012917 |
| 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.010078 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.013295 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.008312 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.028684 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.030643 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.011175 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.013479 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.022175 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.016722 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.020594 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.022043 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.027159 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.021708 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.024911 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.014375 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.017364 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.013154 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.015503 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.009555 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.011598 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.008242 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.008979 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.009313 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.018978 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.020345 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.010950 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.007145 |
| 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | 0.010682 |
| 3 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | 0.007176 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.007919 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.015417 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.013364 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.019162 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.016007 |
| 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.012909 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.010570 |
| 3 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.007863 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.014315 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.007982 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.012832 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.012582 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.018977 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.013739 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.015950 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.010518 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.013009 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.009145 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.010629 |
| 3 1 1 1 | 11 27 4 3 | 104 139 | (+) 27152 | 0.006713 |
| 3 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.007931 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.006706 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | 0.007600 |
| 3 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | 0.006718 |
| 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007089 |
| 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.006605 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.017452 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.009922 |
| 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.015256 |
| 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.008517 |
| 4 1 2 1 | 12 25 1 3 | 136 137 | (-) 26792 | 0.007001 |
| 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.010675 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.011915 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.022617 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.020716 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.027219 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.024791 |
| 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.017330 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.015433 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.011526 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.008215 |
| 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | 0.006982 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | 0.007705 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.011052 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.020657 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.018881 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.024148 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.021655 |
| 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.014647 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.013000 |
| 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | 0.009384 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.007202 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.013904 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.011937 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.016970 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.013711 |
| 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | 0.011113 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.008878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.197264
Printed all double excitations greater than 0.006594
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 74578
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.442083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4128410474 11.2339763582
2 0.4143430606 11.2748482157
3 0.4397485389 11.9661664480
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.672078498322932
@@ 4 2 -106.670576485151827
@@ 4 3 -106.645171006806919
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9432 %
Double Excitation Contribution : 7.0568 %
||T1||/||T2|| : 3.6292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.537560 |
| 2 3 | 2 1 | 97 | | -0.365075 |
| 3 2 | 1 1 | 65 | | 0.537560 |
| 3 2 | 2 1 | 66 | | -0.365075 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.013494 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.014713 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.018650 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.035203 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.032390 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.043572 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.039585 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.029044 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.026172 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.018451 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.013360 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012197 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.017698 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.032202 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.029165 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.038091 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.034019 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.023906 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.021106 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.014960 |
| 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | -0.010839 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.013028 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.023963 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.020787 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.029867 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.025068 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.020712 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.017363 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.012161 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.036253 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.035735 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.021423 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | 0.016135 |
| 4 1 1 1 | 9 50 2 4 | 25 218 | 65783 | 0.011745 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.017698 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.032202 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.029165 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.038091 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.034019 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.023906 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.021106 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | 0.011229 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | -0.011829 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.022375 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.022182 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.012317 |
| 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | -0.010839 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.017363 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.012161 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.017328 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.012897 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | 0.017856 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.036253 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.035735 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.021423 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.013086 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.022514 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.018629 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.026710 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.021253 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.017729 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.014108 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.013494 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.014713 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.014960 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.018650 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.035203 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.032390 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.043572 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.039585 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.029044 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.026172 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.013086 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.022514 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.018629 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.026710 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.021253 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.017729 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | 0.016135 |
| 2 1 3 1 | 10 35 1 3 | 105 147 | 56917 | 0.011745 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | 0.011229 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | -0.011829 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.022375 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.022182 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.012317 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.010964 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.017328 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.012897 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.017856 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.018451 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.013360 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012197 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.014108 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.013028 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.023963 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.020787 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.029867 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.025068 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.020712 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.010964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.192814
Printed all double excitations greater than 0.010626
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1109 %
Double Excitation Contribution : 6.8891 %
||T1||/||T2|| : 3.6764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | -0.540994 |
| 2 3 | 2 1 | 97 | | 0.362345 |
| 3 2 | 1 1 | 65 | | 0.540994 |
| 3 2 | 2 1 | 66 | | -0.362345 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 14 1 1 3 | 154 63 | 12306 | -0.010572 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | -0.010572 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | 0.010572 |
| 3 1 1 2 | 1 46 3 1 | 63 170 | 33187 | -0.010572 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.013552 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.014789 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.017721 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.034645 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.032231 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.043471 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.039671 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.029067 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.026246 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.018502 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.013397 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012244 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.017721 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.032299 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.029291 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.038292 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.034243 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.024073 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.021263 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.015077 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.010648 |
| 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | -0.010742 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.022023 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.019743 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.028865 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.024481 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.020260 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.017044 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.011934 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.036497 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.035958 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.021561 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.010654 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.016228 |
| 4 1 1 1 | 9 50 2 4 | 25 218 | 65783 | -0.011812 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.017721 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.032299 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.029291 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.038292 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.034243 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.024073 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.021263 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.011197 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | 0.011793 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.022193 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.021977 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.012195 |
| 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | 0.010742 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.017044 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | -0.011934 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.017466 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.012984 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | 0.017997 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.036497 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.035958 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.021561 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.010654 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.012788 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.022023 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.018350 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.026316 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.021097 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.017605 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.014042 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.013552 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.014789 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.015077 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.010648 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.017721 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.034645 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.032231 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.043471 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.039671 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.029067 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.026246 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.012788 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.022023 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.018350 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.026316 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.021097 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.017605 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | 0.016228 |
| 2 1 3 1 | 10 35 1 3 | 105 147 | 56917 | 0.011812 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | 0.011197 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | -0.011793 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.022193 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.021977 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.012195 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.017466 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | -0.012984 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | -0.017997 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.018502 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.013397 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012244 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.014042 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.022023 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.019743 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.028865 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.024481 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.020260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.192988
Printed all double excitations greater than 0.010499
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2277 %
Double Excitation Contribution : 7.7723 %
||T1||/||T2|| : 3.4447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.944731 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.072503 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.077669 |
| 4 1 1 1 | 1 56 1 2 | 1 112 | 52403 | 0.069862 |
| 4 1 1 1 | 4 56 1 2 | 4 112 | 52406 | -0.063741 |
| 3 1 2 1 | 30 55 1 2 | 94 111 | 52370 | 0.057748 |
| 2 1 3 1 | 1 55 1 2 | 96 111 | 52372 | 0.069862 |
| 2 1 3 1 | 4 55 1 2 | 99 111 | 52375 | -0.063741 |
| 2 1 3 1 | 30 55 1 2 | 125 111 | 52401 | 0.057748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.192071
Printed all double excitations greater than 0.055758
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= 0.439749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412841 11.233975
2 0.414344 11.274868
3 0.439753 11.966276
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.645166982366419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9475 %
Double Excitation Contribution : 7.0525 %
||T1||/||T2|| : 3.6303
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.537585 |
| 2 3 | 2 1 | 97 | | -0.365067 |
| 3 2 | 1 1 | 65 | | 0.537585 |
| 3 2 | 2 1 | 66 | | -0.365067 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.013490 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.014710 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.018640 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.035186 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.032376 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.043557 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.039574 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.029039 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.026170 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.018451 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.013361 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012199 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.017687 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.032185 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.029151 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.038077 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.034009 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.023902 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.021104 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.014959 |
| 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | -0.010837 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.013022 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.023952 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.020778 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.029856 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.025062 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.020708 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.017360 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.012160 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.036231 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.035721 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.021419 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | 0.016132 |
| 4 1 1 1 | 9 50 2 4 | 25 218 | 65783 | 0.011746 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.017687 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.032185 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.029151 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.038077 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.034009 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.023902 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.021104 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | 0.011222 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | -0.011822 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.022363 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.022174 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.012314 |
| 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | -0.010837 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.017360 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.012160 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.017313 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.012888 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | 0.017841 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.036231 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.035721 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.021419 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.013080 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.022503 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.018621 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.026700 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.021247 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.017725 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.014106 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.013490 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.014710 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.014959 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.018640 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.035186 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.032376 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.043557 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.039574 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.029039 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.026170 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.013080 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.022503 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.018621 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.026700 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.021247 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.017725 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | 0.016132 |
| 2 1 3 1 | 10 35 1 3 | 105 147 | 56917 | 0.011746 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | 0.011222 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | -0.011822 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.022363 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.022174 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.012314 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.010962 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.017313 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.012888 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.017841 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.018451 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.013361 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012199 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.014106 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.013022 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.023952 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.020778 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.029856 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.025062 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.020708 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.010962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.192819
Printed all double excitations greater than 0.010623
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1152 %
Double Excitation Contribution : 6.8848 %
||T1||/||T2|| : 3.6776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | -0.541015 |
| 2 3 | 2 1 | 97 | | 0.362345 |
| 3 2 | 1 1 | 65 | | 0.541015 |
| 3 2 | 2 1 | 66 | | -0.362345 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 14 1 1 3 | 154 63 | 12306 | -0.010571 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | -0.010571 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | 0.010571 |
| 3 1 1 2 | 1 46 3 1 | 63 170 | 33187 | -0.010571 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.013549 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.014787 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.017710 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.034627 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.032216 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.043455 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.039661 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.029062 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.026244 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.018501 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.013396 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012243 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.017710 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.032280 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.029275 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.038276 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.034233 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.024068 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.021261 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.015076 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.010648 |
| 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | -0.010740 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.022013 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.019736 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.028857 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.024476 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.020256 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.017042 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.011933 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.036473 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.035944 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.021556 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.010651 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.016225 |
| 4 1 1 1 | 9 50 2 4 | 25 218 | 65783 | -0.011812 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.017710 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.032280 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.029275 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.038276 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.034233 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.024068 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.021261 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.011188 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | 0.011785 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.022181 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.021970 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.012193 |
| 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | 0.010740 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.017042 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | -0.011933 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.017450 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.012974 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | 0.017982 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.036473 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.035944 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.021556 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.010651 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.012782 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.022013 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.018343 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.026307 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.021092 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.017601 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.014041 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.013549 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.014787 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.015076 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.010648 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.017710 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.034627 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.032216 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.043455 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.039661 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.029062 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.026244 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.012782 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.022013 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.018343 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.026307 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.021092 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.017601 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | 0.016225 |
| 2 1 3 1 | 10 35 1 3 | 105 147 | 56917 | 0.011812 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | 0.011188 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | -0.011785 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.022181 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.021970 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.012193 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.017450 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | -0.012974 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | -0.017982 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.018501 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.013396 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012243 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.014041 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.022013 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.019736 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.028857 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.024476 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.020256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.192992
Printed all double excitations greater than 0.010496
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2334 %
Double Excitation Contribution : 7.7666 %
||T1||/||T2|| : 3.4461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.944762 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.072458 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.077641 |
| 4 1 1 1 | 1 56 1 2 | 1 112 | 52403 | 0.069829 |
| 4 1 1 1 | 4 56 1 2 | 4 112 | 52406 | -0.063719 |
| 3 1 2 1 | 30 55 1 2 | 94 111 | 52370 | 0.057712 |
| 2 1 3 1 | 1 55 1 2 | 96 111 | 52372 | 0.069829 |
| 2 1 3 1 | 4 55 1 2 | 99 111 | 52375 | -0.063719 |
| 2 1 3 1 | 30 55 1 2 | 125 111 | 52401 | 0.057712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.192076
Printed all double excitations greater than 0.055737
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= 0.414344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412830 11.233676
2 0.414330 11.274497
Converged root to diff. 0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.670589404880459
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9933 %
Double Excitation Contribution : 7.0067 %
||T1||/||T2|| : 3.6431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.537769 |
| 2 3 | 2 1 | 97 | | -0.365107 |
| 3 2 | 1 1 | 65 | | 0.537769 |
| 3 2 | 2 1 | 66 | | -0.365107 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.013467 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.014700 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.018534 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.035001 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.032223 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.043392 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.039477 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.028982 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.026154 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.018448 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.013364 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012213 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.017563 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.031977 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.028981 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.037895 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.033902 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.023839 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.021087 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.014956 |
| 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | -0.010823 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.012972 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.023852 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.020692 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.029758 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.025003 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.020667 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.017346 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.012155 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.035953 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.035570 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.021378 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | 0.016114 |
| 4 1 1 1 | 9 50 2 4 | 25 218 | 65783 | 0.011759 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.017563 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.031977 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.028981 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.037895 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.033902 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.023839 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.021087 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | 0.011115 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | -0.011720 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.022209 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.022087 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.012289 |
| 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | -0.010823 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.017346 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.012155 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.017118 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.012758 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | 0.017657 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.035953 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.035570 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.021378 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.013019 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.022393 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.018528 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.026596 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.021186 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.017681 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.014092 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.013467 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.014700 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.014956 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.018534 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.035001 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.032223 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.043392 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.039477 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.028982 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.026154 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.013019 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.022393 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.018528 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.026596 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.021186 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.017681 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | 0.016114 |
| 2 1 3 1 | 10 35 1 3 | 105 147 | 56917 | 0.011759 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | 0.011115 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | -0.011720 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.022209 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.022087 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.012289 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.010944 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.017118 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.012758 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.017657 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.018448 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.013364 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012213 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.014092 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.012972 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.023852 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.020692 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.029758 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.025003 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.020667 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.010944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.192866
Printed all double excitations greater than 0.010588
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1614 %
Double Excitation Contribution : 6.8386 %
||T1||/||T2|| : 3.6909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | -0.541190 |
| 2 3 | 2 1 | 97 | | 0.362402 |
| 3 2 | 1 1 | 65 | | 0.541190 |
| 3 2 | 2 1 | 66 | | -0.362402 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 14 1 1 3 | 154 63 | 12306 | -0.010571 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | -0.010571 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | 0.010571 |
| 3 1 1 2 | 1 46 3 1 | 63 170 | 33187 | -0.010571 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.013526 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.014776 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.017583 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.034431 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.032060 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.043286 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.039562 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.029003 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.026227 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.018498 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.013400 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012257 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.017583 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.032067 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.029102 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.038091 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.034124 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.024005 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.021243 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.015072 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.010652 |
| 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | -0.010727 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.021900 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.019649 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.028759 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.024420 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.020217 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.017030 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.011929 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.036192 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.035793 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.021514 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.010630 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.016207 |
| 4 1 1 1 | 9 50 2 4 | 25 218 | 65783 | -0.011825 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.017583 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.032067 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.029102 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.038091 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.034124 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.024005 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.021243 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.011083 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | 0.011685 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.022031 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.021886 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.012170 |
| 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | 0.010727 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.017030 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | -0.011929 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.017253 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.012843 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | 0.017795 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.036192 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.035793 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.021514 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.010630 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.012720 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.021900 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.018250 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.026203 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.021032 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.017559 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.014028 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.013526 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.014776 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.015072 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.010652 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.017583 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.034431 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.032060 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.043286 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.039562 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.029003 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.026227 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.012720 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.021900 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.018250 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.026203 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.021032 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.017559 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | 0.016207 |
| 2 1 3 1 | 10 35 1 3 | 105 147 | 56917 | 0.011825 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | 0.011083 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | -0.011685 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.022031 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.021886 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.012170 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.017253 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | -0.012843 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | -0.017795 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.018498 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.013400 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012257 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.014028 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.021900 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.019649 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.028759 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.024420 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.020217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.193040
Printed all double excitations greater than 0.010460
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.412830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412833 11.233753
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.672086701663972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9962 %
Double Excitation Contribution : 7.0038 %
||T1||/||T2|| : 3.6439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.537784 |
| 2 3 | 2 1 | 97 | | -0.365100 |
| 3 2 | 1 1 | 65 | | 0.537784 |
| 3 2 | 2 1 | 66 | | -0.365100 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.013466 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.014698 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.018526 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.034991 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.032216 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.043383 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.039472 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.028978 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.026151 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.018447 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.013363 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012211 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.017559 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.031967 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.028975 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.037886 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.033897 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.023835 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.021083 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.014953 |
| 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | -0.010821 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.012966 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.023844 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.020688 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.029753 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.025001 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.020665 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.017345 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.012154 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.035934 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.035561 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.021375 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | 0.016112 |
| 4 1 1 1 | 9 50 2 4 | 25 218 | 65783 | 0.011757 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.017559 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.031967 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.028975 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.037886 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.033897 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.023835 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.021083 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | 0.011104 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | -0.011710 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.022196 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.022081 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.012287 |
| 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | -0.010821 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.017345 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.012154 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.017103 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.012748 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | 0.017642 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.035934 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.035561 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.021375 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.013016 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.022386 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.018524 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.026590 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.021182 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.017679 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.014090 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.013466 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.014698 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.014953 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.018526 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.034991 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.032216 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.043383 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.039472 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.028978 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.026151 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.013016 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.022386 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.018524 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.026590 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.021182 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.017679 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | 0.016112 |
| 2 1 3 1 | 10 35 1 3 | 105 147 | 56917 | 0.011757 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | 0.011104 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | -0.011710 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.022196 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.022081 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.012287 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.010942 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.017103 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.012748 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.017642 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.018447 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.013363 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012211 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.014090 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.012966 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.023844 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.020688 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.029753 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.025001 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.020665 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.010942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.192869
Printed all double excitations greater than 0.010586
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 149030
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.442244
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4096742566 11.1478035980
2 0.4139809515 11.2649947274
3 0.4399710891 11.9722223467
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.675245289085879
@@ 4 2 -106.670938594195135
@@ 4 3 -106.644948456618138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6363 %
Double Excitation Contribution (+/-): 0.6425 % / 1.7212 %
||T1||/||T2|| : 6.4270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.534104 |
| 2 3 | 2 1 | 97 | | -0.384062 |
| 3 2 | 1 1 | 65 | | 0.534104 |
| 3 2 | 2 1 | 66 | | -0.384062 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | -0.006680 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007294 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.008686 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.017009 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.015843 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.021410 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.019565 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.014373 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.012985 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.009164 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.006647 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.007687 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009204 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.015137 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.011275 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.014062 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.015156 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018519 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.014620 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.016723 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.009884 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.011756 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.008829 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.010429 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (+) 56988 | -0.006294 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.007403 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011493 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.010412 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.015164 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.013023 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.010740 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009103 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.006407 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.016629 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.017964 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.015964 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.017710 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.008998 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010612 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.007104 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.008011 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.007687 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.015137 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.014062 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.018519 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.016723 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.011756 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.010429 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | 0.006232 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.010741 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.011719 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.010371 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.011630 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.006472 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009103 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.006407 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.008172 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.008616 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | -0.006395 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | 0.008351 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | -0.008878 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.016629 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.017964 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.015964 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.017710 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.008998 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010612 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009952 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.008884 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008784 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.013181 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.009188 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.010848 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.007376 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.009046 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006204 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007309 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.006680 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007294 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | 0.007403 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.008686 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.017009 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.015843 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.021410 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.019565 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.014373 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.012985 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009204 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.009952 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.008884 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.013181 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.010848 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.009046 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | 0.007104 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | -0.008011 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | 0.006232 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.010741 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.011719 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.010371 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.011630 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.006472 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.008172 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.008616 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.006395 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.008351 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.008878 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.009164 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.006647 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007309 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.011493 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.010412 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.015164 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.013023 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.010740 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.011275 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.015156 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008784 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.014620 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.009188 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.009884 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.007376 |
| 3 2 2 2 | 19 21 1 1 | 83 245 | (+) 69243 | 0.006294 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.008829 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9394
Printed all single excitations greater than 0.197622
Printed all double excitations greater than 0.006150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5253 %
Double Excitation Contribution (+/-): 0.6759 % / 1.7988 %
||T1||/||T2|| : 6.2776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | -0.551974 |
| 2 3 | 2 1 | 97 | | 0.372094 |
| 3 2 | 1 1 | 65 | | 0.551974 |
| 3 2 | 2 1 | 66 | | -0.372094 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | -0.006925 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007547 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.009544 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018038 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.016617 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.022366 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.020346 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.014935 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.013466 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.009497 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.006883 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.008025 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009921 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.015771 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.011996 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.014635 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.016072 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.019209 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.015451 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.017325 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.010424 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.012132 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009296 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.010760 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (+) 56988 | -0.006640 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.007628 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.006555 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012087 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.010566 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.015156 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.012823 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.010585 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.008904 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.017244 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.018627 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.016538 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.018347 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009335 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010996 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.007345 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.008282 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.008025 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.015771 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.014635 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.019209 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.017325 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.012132 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010760 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.010434 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.011397 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.010059 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.011294 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.008904 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.008479 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.008928 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | -0.006636 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | 0.008657 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | -0.009196 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.017244 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.018627 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.016538 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.018347 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.009335 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010996 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009857 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.008705 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008992 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.012947 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.009298 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.010512 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.007551 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.008790 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007048 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.006925 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.007547 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | -0.007628 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.009544 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018038 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.016617 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.022366 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.020346 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.014935 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013466 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.009921 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.009857 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.008705 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.012947 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.010512 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.008790 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | 0.007345 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | -0.008282 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.010434 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.011397 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.010059 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.011294 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | 0.008479 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | -0.008928 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | 0.006636 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | -0.008657 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | 0.009196 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.009497 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.006883 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007048 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.006555 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.012087 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.010566 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.015156 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.012823 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.010585 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.011996 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.016072 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008992 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.015451 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.009298 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.010424 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | -0.007551 |
| 3 2 2 2 | 19 21 1 1 | 83 245 | (+) 69243 | -0.006640 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.197510
Printed all double excitations greater than 0.006292
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9735 %
Double Excitation Contribution (+/-): 0.9844 % / 2.0421 %
||T1||/||T2|| : 5.6605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.968896 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.037147 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.039761 |
| 4 1 1 1 | 1 56 1 2 | 1 112 | (-) 52403 | -0.035905 |
| 2 1 3 1 | 1 55 1 2 | 96 111 | (-) 52372 | -0.035905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.196950
Printed all double excitations greater than 0.034794
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= 0.439971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409656 11.147306
2 0.413962 11.264489
3 0.439947 11.971558
Converged root to diff. 0.000024 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.644972889014397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6363 %
Double Excitation Contribution (+/-): 0.6425 % / 1.7212 %
||T1||/||T2|| : 6.4270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.534104 |
| 2 3 | 2 1 | 97 | | -0.384062 |
| 3 2 | 1 1 | 65 | | 0.534104 |
| 3 2 | 2 1 | 66 | | -0.384062 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | -0.006680 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007294 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.008686 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.017009 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.015843 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.021410 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.019565 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.014373 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.012985 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.009164 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.006647 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.007687 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009204 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.015137 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.011275 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.014062 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.015156 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018519 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.014620 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.016723 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.009884 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.011756 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.008829 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.010429 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (+) 56988 | -0.006294 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.007403 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011493 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.010412 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.015164 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.013023 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.010740 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009103 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.006407 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.016629 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.017964 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.015964 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.017710 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.008998 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010612 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.007104 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.008011 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.007687 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.015137 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.014062 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.018519 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.016723 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.011756 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.010429 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | 0.006232 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.010741 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.011719 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.010371 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.011630 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.006472 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009103 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.006407 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.008172 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.008616 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | -0.006395 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | 0.008351 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | -0.008878 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.016629 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.017964 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.015964 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.017710 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.008998 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010612 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009952 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.008884 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008784 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.013181 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.009188 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.010848 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.007376 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.009046 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006204 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007309 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.006680 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007294 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | 0.007403 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.008686 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.017009 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.015843 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.021410 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.019565 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.014373 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.012985 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009204 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.009952 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.008884 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.013181 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.010848 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.009046 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | 0.007104 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | -0.008011 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | 0.006232 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.010741 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.011719 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.010371 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.011630 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.006472 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.008172 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.008616 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.006395 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.008351 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.008878 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.009164 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.006647 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007309 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.011493 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.010412 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.015164 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.013023 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.010740 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.011275 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.015156 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008784 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.014620 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.009188 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.009884 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.007376 |
| 3 2 2 2 | 19 21 1 1 | 83 245 | (+) 69243 | 0.006294 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.008829 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9394
Printed all single excitations greater than 0.197622
Printed all double excitations greater than 0.006150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5253 %
Double Excitation Contribution (+/-): 0.6759 % / 1.7988 %
||T1||/||T2|| : 6.2776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | -0.551974 |
| 2 3 | 2 1 | 97 | | 0.372094 |
| 3 2 | 1 1 | 65 | | 0.551974 |
| 3 2 | 2 1 | 66 | | -0.372094 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | -0.006925 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007547 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.009544 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018038 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.016617 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.022366 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.020346 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.014935 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.013466 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.009497 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.006883 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.008025 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009921 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.015771 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.011996 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.014635 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.016072 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.019209 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.015451 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.017325 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.010424 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.012132 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009296 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.010760 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (+) 56988 | -0.006640 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.007628 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.006555 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012087 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.010566 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.015156 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.012823 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.010585 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.008904 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.017244 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.018627 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.016538 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.018347 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009335 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010996 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.007345 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.008282 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.008025 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.015771 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.014635 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.019209 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.017325 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.012132 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010760 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.010434 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.011397 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.010059 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.011294 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.008904 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.008479 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.008928 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | -0.006636 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | 0.008657 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | -0.009196 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.017244 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.018627 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.016538 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.018347 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.009335 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010996 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009857 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.008705 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008992 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.012947 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.009298 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.010512 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.007551 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.008790 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007048 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.006925 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.007547 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | -0.007628 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.009544 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018038 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.016617 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.022366 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.020346 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.014935 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013466 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.009921 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.009857 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.008705 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.012947 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.010512 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.008790 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | 0.007345 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | -0.008282 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.010434 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.011397 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.010059 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.011294 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | 0.008479 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | -0.008928 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | 0.006636 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | -0.008657 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | 0.009196 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.009497 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.006883 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007048 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.006555 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.012087 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.010566 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.015156 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.012823 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.010585 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.011996 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.016072 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008992 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.015451 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.009298 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.010424 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | -0.007551 |
| 3 2 2 2 | 19 21 1 1 | 83 245 | (+) 69243 | -0.006640 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.197510
Printed all double excitations greater than 0.006292
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9735 %
Double Excitation Contribution (+/-): 0.9844 % / 2.0421 %
||T1||/||T2|| : 5.6605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.968896 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.037147 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.039761 |
| 4 1 1 1 | 1 56 1 2 | 1 112 | (-) 52403 | -0.035905 |
| 2 1 3 1 | 1 55 1 2 | 96 111 | (-) 52372 | -0.035905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.196950
Printed all double excitations greater than 0.034794
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= 0.413962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409651 11.147172
2 0.413967 11.264607
Converged root to diff. -0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.670952830119049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6564 %
Double Excitation Contribution (+/-): 0.6359 % / 1.7077 %
||T1||/||T2|| : 6.4551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.534199 |
| 2 3 | 2 1 | 97 | | -0.384071 |
| 3 2 | 1 1 | 65 | | 0.534199 |
| 3 2 | 2 1 | 66 | | -0.384071 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | -0.006665 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007286 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.008614 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.016897 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.015753 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.021314 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.019506 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.014339 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.012974 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.009161 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.006648 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.007610 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009123 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.015017 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.011187 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.013965 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.015059 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018416 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.014556 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.016660 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.009849 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.011720 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.008818 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.010418 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (+) 56988 | -0.006291 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.007400 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011423 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.010358 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.015103 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.012987 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.010715 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009093 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.006403 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.016468 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.017807 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.015876 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.017623 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.008975 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010588 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.007092 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.007999 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.007610 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.015017 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.013965 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.018416 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.016660 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.011720 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.010418 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | 0.006173 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.010652 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.011631 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.010320 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.011579 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.006458 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009093 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.006403 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.008056 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.008506 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | -0.006323 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | 0.008243 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | -0.008774 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.016468 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.017807 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.015876 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.017623 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.008975 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010588 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009881 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.008830 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008734 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.013119 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.009151 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.010811 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.007351 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.009020 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006194 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007300 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.006665 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007286 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | 0.007400 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.008614 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.016897 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.015753 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.021314 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.019506 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.014339 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.012974 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009123 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.009881 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.008830 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.013119 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.010811 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.009020 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | 0.007092 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | -0.007999 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | 0.006173 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.010652 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.011631 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.010320 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.011579 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.006458 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.008056 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.008506 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.006323 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.008243 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.008774 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.009161 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.006648 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007300 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.011423 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.010358 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.015103 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.012987 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.010715 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.011187 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.015059 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008734 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.014556 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.009151 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.009849 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.007351 |
| 3 2 2 2 | 19 21 1 1 | 83 245 | (+) 69243 | 0.006291 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.008818 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9394
Printed all single excitations greater than 0.197642
Printed all double excitations greater than 0.006124
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5464 %
Double Excitation Contribution (+/-): 0.6689 % / 1.7848 %
||T1||/||T2|| : 6.3052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | -0.552082 |
| 2 3 | 2 1 | 97 | | 0.372088 |
| 3 2 | 1 1 | 65 | | 0.552082 |
| 3 2 | 2 1 | 66 | | -0.372088 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | -0.006910 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007539 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.009480 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.017927 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.016525 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.022267 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.020285 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.014899 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.013454 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.009494 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.006884 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006287 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.007947 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009834 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.015647 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.011902 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.014534 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.015970 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.019101 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.015384 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.017260 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.010387 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.012095 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009284 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.010748 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (+) 56988 | -0.006637 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.007625 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.006525 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012025 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.010514 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.015096 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.012787 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.010560 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.008894 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.017076 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.018463 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.016446 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.018256 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009310 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010971 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.007333 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.008269 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.007947 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.015647 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.014534 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.019101 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.017260 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.012095 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010748 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.010345 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.011308 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.010007 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.011243 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.008894 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.008358 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.008813 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | -0.006560 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | 0.008544 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | -0.009087 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.017076 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.018463 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.016446 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.018256 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.009310 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010971 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009789 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.008651 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008942 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.012886 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.009260 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.010476 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.007525 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.008764 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006273 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007039 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.006910 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.007539 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | -0.007625 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.009480 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.017927 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.016525 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.022267 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.020285 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.014899 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013454 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.009834 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.009789 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.008651 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.012886 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.010476 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.008764 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | 0.007333 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | -0.008269 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.010345 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.011308 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.010007 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.011243 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | 0.008358 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | -0.008813 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | 0.006560 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | -0.008544 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | 0.009087 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.009494 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.006884 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.006287 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007039 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.006525 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.012025 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.010514 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.015096 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.012787 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.010560 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.011902 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.015970 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008942 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.015384 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.009260 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.010387 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | -0.007525 |
| 3 2 2 2 | 19 21 1 1 | 83 245 | (+) 69243 | -0.006637 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009284 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.197531
Printed all double excitations greater than 0.006266
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.409651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409656 11.147308
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 -106.675263484104519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6593 %
Double Excitation Contribution (+/-): 0.6350 % / 1.7057 %
||T1||/||T2|| : 6.4593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.534218 |
| 2 3 | 2 1 | 97 | | -0.384066 |
| 3 2 | 1 1 | 65 | | 0.534218 |
| 3 2 | 2 1 | 66 | | -0.384066 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | -0.006663 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007283 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.008606 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.016880 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.015740 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.021299 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.019497 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.014333 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.012970 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.009159 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.006647 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.007601 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009113 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.015001 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.011176 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.013953 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.015046 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018401 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.014547 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.016651 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.009843 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.011714 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.008815 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.010415 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (+) 56988 | -0.006289 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.007398 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011415 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.010351 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.015094 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.012982 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.010712 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009092 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.006402 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.016446 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.017786 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.015863 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.017611 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.008970 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010583 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.007089 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.007996 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.007601 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.015001 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.013953 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.018401 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.016651 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.011714 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.010415 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | 0.006165 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.010639 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.011618 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.010313 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.011572 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.006456 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009092 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.006402 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.008039 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.008491 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | -0.006313 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | 0.008226 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | -0.008759 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.016446 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.017786 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.015863 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.017611 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.008970 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010583 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009871 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.008823 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008728 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.013110 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.009146 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.010807 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.007348 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.009017 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006193 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007298 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.006663 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007283 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | 0.007398 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.008606 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.016880 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.015740 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.021299 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.019497 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.014333 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.012970 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009113 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.009871 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.008823 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.013110 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.010807 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.009017 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | 0.007089 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | -0.007996 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | 0.006165 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.010639 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.011618 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.010313 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.011572 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.006456 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.008039 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.008491 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.006313 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.008226 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.008759 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.009159 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.006647 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007298 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.011415 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.010351 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.015094 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.012982 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.010712 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.011176 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.015046 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008728 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.014547 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.009146 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.009843 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.007348 |
| 3 2 2 2 | 19 21 1 1 | 83 245 | (+) 69243 | 0.006289 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.008815 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9394
Printed all single excitations greater than 0.197645
Printed all double excitations greater than 0.006120
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.7011215957
Total MP2 energy: -107.0729366750
Total CC2 energy: -107.0762471230
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2265099 | 6.16365 | 49713.166 | 92.84 |
| ^1A1 | 2 | 0.3059667 | 8.32578 | 67151.920 | 92.64 |
| ^1A1 | 3 | 0.3346714 | 9.10687 | 73451.878 | 92.29 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2252098 | 6.12827 | 49427.833 | 97.39 |
| ^3A1 | 2 | 0.3036663 | 8.26318 | 66647.039 | 97.21 |
| ^3A1 | 3 | 0.3341250 | 9.09200 | 73331.951 | 96.86 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2993649 | 8.14613 | 65703.006 | 92.78 |
| ^1B1 | 2 | 0.3146524 | 8.56213 | 69058.230 | 93.31 |
| ^1B1 | 3 | 0.3669824 | 9.98610 | 80543.330 | 92.56 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2983241 | 8.11781 | 65474.576 | 97.23 |
| ^3B1 | 2 | 0.3129213 | 8.51502 | 68678.285 | 97.71 |
| ^3B1 | 3 | 0.3660777 | 9.96148 | 80344.763 | 97.08 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2993649 | 8.14613 | 65703.006 | 92.78 |
| ^1B2 | 2 | 0.3146524 | 8.56213 | 69058.230 | 93.31 |
| ^1B2 | 3 | 0.3669824 | 9.98610 | 80543.330 | 92.56 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2983241 | 8.11781 | 65474.576 | 97.23 |
| ^3B2 | 2 | 0.3129213 | 8.51502 | 68678.285 | 97.71 |
| ^3B2 | 3 | 0.3660777 | 9.96148 | 80344.763 | 97.08 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3854600 | 10.48890 | 84598.693 | 93.27 |
| ^1A2 | 2 | 0.3867076 | 10.52285 | 84872.499 | 93.43 |
| ^1A2 | 3 | 0.4027485 | 10.95934 | 88393.082 | 92.72 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3834708 | 10.43477 | 84162.114 | 97.61 |
| ^3A2 | 2 | 0.3864564 | 10.51601 | 84817.377 | 97.50 |
| ^3A2 | 3 | 0.4030415 | 10.96732 | 88457.376 | 97.10 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.8497372693
2 ^1A1 -106.7702804589
3 ^1A1 -106.7415757376
1 ^3A1 -106.8510373444
2 ^3A1 -106.7725808688
3 ^3A1 -106.7421221684
1 ^1B1 -106.7768821975
2 ^1B1 -106.7615946738
3 ^1B1 -106.7092647050
1 ^3B1 -106.7779229997
2 ^3B1 -106.7633258300
3 ^3B1 -106.7101694442
1 ^1B2 -106.7768821975
2 ^1B2 -106.7615946738
3 ^1B2 -106.7092647050
1 ^3B2 -106.7779229997
2 ^3B2 -106.7633258300
3 ^3B2 -106.7101694442
1 ^1A2 -106.6907871130
2 ^1A2 -106.6895395585
3 ^1A2 -106.6734986051
1 ^3A2 -106.6927763123
2 ^3A2 -106.6897907165
3 ^3A2 -106.6732056580
Total SCF energy: -106.7011215957
Total RSTAR energy: -107.0762471230
Total CCSD energy: -107.0751441438
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2620911 | 7.13186 | 57522.343 | 95.57 |
| ^1A1 | 2 | 0.3452801 | 9.39555 | 75780.215 | 95.62 |
| ^1A1 | 3 | 0.3806191 | 10.35717 | 83536.234 | 95.70 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2573545 | 7.00297 | 56482.784 | 98.48 |
| ^3A1 | 2 | 0.3402877 | 9.25970 | 74684.512 | 98.49 |
| ^3A1 | 3 | 0.3796819 | 10.33167 | 83330.537 | 98.42 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3355236 | 9.13006 | 73638.927 | 95.70 |
| ^1B1 | 2 | 0.3411504 | 9.28318 | 74873.862 | 95.55 |
| ^1B1 | 3 | 0.4081285 | 11.10574 | 89573.845 | 95.69 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3334268 | 9.07300 | 73178.715 | 98.51 |
| ^3B1 | 2 | 0.3365589 | 9.15823 | 73866.141 | 98.59 |
| ^3B1 | 3 | 0.4068112 | 11.06989 | 89284.727 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3355236 | 9.13006 | 73638.927 | 95.70 |
| ^1B2 | 2 | 0.3411504 | 9.28318 | 74873.862 | 95.55 |
| ^1B2 | 3 | 0.4081285 | 11.10574 | 89573.845 | 95.69 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3334268 | 9.07300 | 73178.715 | 98.51 |
| ^3B2 | 2 | 0.3365589 | 9.15823 | 73866.141 | 98.59 |
| ^3B2 | 3 | 0.4068112 | 11.06989 | 89284.727 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4129302 | 11.23640 | 90627.705 | 95.68 |
| ^1A2 | 2 | 0.4143838 | 11.27596 | 90946.737 | 95.86 |
| ^1A2 | 3 | 0.4420828 | 12.02968 | 97025.957 | 95.65 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4091198 | 11.13272 | 89791.419 | 98.65 |
| ^3A2 | 2 | 0.4138956 | 11.26267 | 90839.591 | 98.58 |
| ^3A2 | 3 | 0.4422443 | 12.03408 | 97061.399 | 98.42 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.8130530628
2 ^1A1 -106.7298640748
3 ^1A1 -106.6945250546
1 ^3A1 -106.8177896407
2 ^3A1 -106.7348564650
3 ^3A1 -106.6954622756
1 ^1B1 -106.7396205038
2 ^1B1 -106.7339937236
3 ^1B1 -106.6670156723
1 ^3B1 -106.7417173816
2 ^3B1 -106.7385852378
3 ^3B1 -106.6683329900
1 ^1B2 -106.7396205038
2 ^1B2 -106.7339937236
3 ^1B2 -106.6670156723
1 ^3B2 -106.7417173816
2 ^3B2 -106.7385852378
3 ^3B2 -106.6683329900
1 ^1A2 -106.6622139331
2 ^1A2 -106.6607603159
3 ^1A2 -106.6330613493
1 ^3A2 -106.6660243311
2 ^3A2 -106.6612485102
3 ^3A2 -106.6328998660
Total SCF energy: -106.7011215957
Total RSTAR energy: -107.0751441438
Total CC3 energy: -107.0849195457
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2592376 | 7.05421 | 56896.068 | 92.21 |
| ^1A1 | 2 | 0.3429693 | 9.33267 | 75273.055 | 92.27 |
| ^1A1 | 3 | 0.3782620 | 10.29303 | 83018.908 | 92.18 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2558797 | 6.96284 | 56159.098 | 97.23 |
| ^3A1 | 2 | 0.3390307 | 9.22550 | 74408.643 | 97.19 |
| ^3A1 | 3 | 0.3774753 | 10.27162 | 82846.245 | 96.91 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3339156 | 9.08631 | 73286.005 | 92.53 |
| ^1B1 | 2 | 0.3402113 | 9.25762 | 74667.742 | 92.72 |
| ^1B1 | 3 | 0.4059870 | 11.04747 | 89103.841 | 92.26 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3321531 | 9.03835 | 72899.179 | 97.28 |
| ^3B1 | 2 | 0.3368495 | 9.16614 | 73929.920 | 97.58 |
| ^3B1 | 3 | 0.4048229 | 11.01579 | 88848.351 | 97.04 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3339156 | 9.08631 | 73286.005 | 92.53 |
| ^1B2 | 2 | 0.3402113 | 9.25762 | 74667.742 | 92.72 |
| ^1B2 | 3 | 0.4059870 | 11.04747 | 89103.841 | 92.26 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3321531 | 9.03835 | 72899.179 | 97.28 |
| ^3B2 | 2 | 0.3368495 | 9.16614 | 73929.920 | 97.58 |
| ^3B2 | 3 | 0.4048229 | 11.01579 | 88848.351 | 97.04 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4128328 | 11.23375 | 90606.335 | 93.00 |
| ^1A2 | 2 | 0.4143301 | 11.27450 | 90934.954 | 93.16 |
| ^1A2 | 3 | 0.4397526 | 11.96628 | 96514.531 | 92.23 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4096561 | 11.14731 | 89909.112 | 97.66 |
| ^3A2 | 2 | 0.4139667 | 11.26461 | 90855.191 | 97.55 |
| ^3A2 | 3 | 0.4399467 | 11.97156 | 96557.129 | 96.97 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.8256819846
2 ^1A1 -106.7419502695
3 ^1A1 -106.7066575638
1 ^3A1 -106.8290398636
2 ^3A1 -106.7458888186
3 ^3A1 -106.7074442754
1 ^1B1 -106.7510039333
2 ^1B1 -106.7447082778
3 ^1B1 -106.6789325693
1 ^3B1 -106.7527664431
2 ^3B1 -106.7480700430
3 ^3B1 -106.6800966676
1 ^1B2 -106.7510039333
2 ^1B2 -106.7447082778
3 ^1B2 -106.6789325693
1 ^3B2 -106.7527664431
2 ^3B2 -106.7480700430
3 ^3B2 -106.6800966676
1 ^1A2 -106.6720867017
2 ^1A2 -106.6705894049
3 ^1A2 -106.6451669824
1 ^3A2 -106.6752634841
2 ^3A2 -106.6709528301
3 ^3A2 -106.6449728890
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 89517.691 22542.508
Date and time (Linux) : Thu Jan 23 04:32:19 2020
Host name : cribbar001
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 24 hours 52 minutes 6 seconds
Total wall time used in DALTON: 6 hours 15 minutes 45 seconds
Date and time (Linux) : Thu Jan 23 04:32:19 2020
Host name : cribbar001
Reference in New Issue Copy Permalink