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

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 22:21:05 2020
Host name : nazare078.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.200
*******************************************************************
*********** 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 0.59333316 Isotope 1
3 : 0.00000000 0.00000000 -1.60666684 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 -1.6066668363
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5933331637
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 : 1.164190 0.000000
Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.164190
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 6.944495 0.000000 1.000000 0.000000
IC 6.944495 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 72774.05 MHz ( 2.427481 cm-1)
@ Nuclear repulsion energy : 12.272727272727 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 0.51999796 1.32170291 4.40872634
Time used in DERHAM is 0.11 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.17 seconds
Total CPU time used in HERMIT: 4.50 seconds
Total wall time used in HERMIT: 1.14 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
-26.383339 -2.600237 -1.544705 -0.675760 -0.180168
-0.104991
Huckel EWMO eigenvalues for symmetry : 2
-0.740306 -0.119694
Huckel EWMO eigenvalues for symmetry : 3
-0.740306 -0.119694
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 22:21:06 2020
Host name : nazare078.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.15 seconds
WALL time used in FORMSUP is 0.56 seconds
@ 1 -106.744228910 2.03D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.967692
@ MULPOP Li 0.91; F -0.91;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.866559071 7.59D-01 -1.22D-01 4 1 1 0
Virial theorem: -V/T = 2.002620
@ MULPOP Li 0.56; F -0.56;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.887221439 1.77D-01 -2.07D-02 4 1 1 0
Virial theorem: -V/T = 1.989758
@ MULPOP Li 0.57; F -0.57;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -106.889623986 3.53D-02 -2.40D-03 4 1 1 0
Virial theorem: -V/T = 1.992076
@ MULPOP Li 0.54; F -0.54;
-----------------------------------------------------------------------------
@ 5 -106.889885885 8.35D-03 -2.62D-04 4 1 1 0
Virial theorem: -V/T = 1.991986
@ MULPOP Li 0.53; F -0.53;
-----------------------------------------------------------------------------
@ 6 -106.889902789 1.79D-03 -1.69D-05 4 1 1 0
Virial theorem: -V/T = 1.992003
@ MULPOP Li 0.53; F -0.53;
-----------------------------------------------------------------------------
@ 7 -106.889903526 3.01D-04 -7.37D-07 4 1 1 0
Virial theorem: -V/T = 1.992009
@ MULPOP Li 0.53; F -0.53;
-----------------------------------------------------------------------------
@ 8 -106.889903537 3.69D-05 -1.18D-08 4 1 1 0
Virial theorem: -V/T = 1.992009
@ MULPOP Li 0.53; F -0.53;
-----------------------------------------------------------------------------
@ 9 -106.889903538 6.22D-06 -2.13D-10 4 1 1 0
Virial theorem: -V/T = 1.992009
@ MULPOP Li 0.53; F -0.53;
-----------------------------------------------------------------------------
@ 10 -106.889903538 1.32D-06 -5.29D-12 4 1 1 0
Virial theorem: -V/T = 1.992009
@ MULPOP Li 0.53; F -0.53;
-----------------------------------------------------------------------------
@ 11 -106.889903538 3.62D-07 -1.99D-13 4 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -106.889903537597 3.62D-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 -26.12522453 -2.39843936 -1.41358833 -0.53303719 0.00271857
0.04743330 0.06274919 0.13729061 0.17261832 0.18953465
0.21820456 0.35019740 0.43790691 0.44541057 0.46887752
0.50906913 0.60573942 0.73892828 0.85416389 0.94986162
1.00857384 1.06209204 1.21405241 1.26125371
2 B1 -0.53184538 0.03478828 0.11993553 0.19726887 0.31965173
0.46343958 0.49793397 0.57924864 0.68789786 0.95144903
1.11523436 1.25931681 1.36958181 1.37396323 1.47642883
1.58086913 1.95779538 2.57448609 3.19187949 4.37123713
4.79231397
3 B2 -0.53184538 0.03478828 0.11993553 0.19726887 0.31965173
0.46343958 0.49793397 0.57924864 0.68789786 0.95144903
1.11523436 1.25931681 1.36958181 1.37396323 1.47642883
1.58086913 1.95779538 2.57448609 3.19187949 4.37123713
4.79231397
4 A2 0.17261832 0.46887752 0.50906913 1.00857384 1.21405241
1.26125371 1.33473301 1.99937433 2.38334832 4.84636723
5.93943566 12.07424638 12.08493594 15.22936038 15.55189779
31.88227775
E(LUMO) : 0.00271857 au (symmetry 1)
- E(HOMO) : -0.53184538 au (symmetry 2)
------------------------------------------
gap : 0.53456395 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.468 0.888
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.889903537597
@ Nuclear repulsion: 12.272727272727
@ Electronic energy: -119.162630810325
@ Final gradient norm: 0.000000362342
Date and time (Linux) : Wed Jan 22 22:21:07 2020
Host name : nazare078.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.0001 0.9845 0.1419 -0.0472 -0.0050 -0.0385 0.0453
2 Li :s 0.0002 0.0257 -0.1214 0.2252 -0.0998 -0.0799 -0.0574
3 Li :s 0.0005 0.0223 -0.0813 0.0570 -11.2732 -13.1894 36.3857
4 Li :s 0.0009 -0.0666 0.0271 -0.0372 19.7917 26.3026 -63.2349
5 Li :s -0.0000 0.0026 -0.0013 0.0020 -2.8448 -2.9521 6.1620
6 Li :pz -0.0000 -0.0087 -0.0722 0.1487 0.0206 -0.0084 0.0282
7 Li :pz 0.0008 -0.0794 0.0950 -0.0503 -0.1588 2.0077 1.0187
8 Li :pz 0.0000 -0.0016 0.0001 -0.0245 -0.0512 1.0483 1.0448
9 Li :pz 0.0000 0.0002 0.0000 0.0020 0.4852 -1.3641 -0.7124
10 Li :dxx 0.0000 0.0001 0.0030 -0.0110 0.0350 -0.0269 -0.0847
11 Li :dyy 0.0000 0.0001 0.0030 -0.0110 0.0350 -0.0269 -0.0847
12 Li :dzz 0.0000 -0.0081 -0.0109 0.0166 -0.0358 0.3998 0.1155
13 Li :dxx -0.0002 -0.0005 0.0087 -0.0011 -0.1357 -0.2469 0.2480
14 Li :dyy -0.0002 -0.0005 0.0087 -0.0011 -0.1357 -0.2469 0.2480
15 Li :dzz -0.0000 0.0005 0.0158 0.0089 0.0288 -0.9477 -0.0033
16 Li :dxx -0.0001 0.0089 -0.0022 0.0046 -2.1418 -2.9928 6.9114
17 Li :dyy -0.0001 0.0089 -0.0022 0.0046 -2.1418 -2.9928 6.9114
18 Li :dzz -0.0001 0.0097 -0.0054 -0.0129 -2.1945 -2.8101 6.8983
19 Li :fxxz -0.0000 0.0061 -0.0091 0.0034 0.0147 -0.1149 -0.0554
20 Li :fyyz -0.0000 0.0061 -0.0091 0.0034 0.0147 -0.1149 -0.0554
21 Li :fzzz -0.0000 0.0031 -0.0138 0.0133 -0.0041 0.0087 0.0176
22 Li :fxxz -0.0001 0.0057 -0.0074 0.0063 0.0284 -0.2272 -0.1253
23 Li :fyyz -0.0001 0.0057 -0.0074 0.0063 0.0284 -0.2272 -0.1253
24 Li :fzzz -0.0000 0.0063 -0.0084 0.0031 0.0332 -0.2433 -0.1392
25 Li :g500 0.0000 0.0003 -0.0001 -0.0006 0.0073 -0.0055 -0.0135
26 Li :g500 0.0000 0.0007 -0.0001 -0.0012 0.0147 -0.0110 -0.0269
27 Li :g500 0.0000 0.0003 -0.0012 -0.0021 0.0002 0.0622 0.0016
28 Li :g500 0.0000 0.0003 -0.0001 -0.0006 0.0073 -0.0055 -0.0135
29 Li :g500 0.0000 0.0003 -0.0012 -0.0021 0.0002 0.0622 0.0016
30 Li :g500 0.0000 -0.0004 -0.0020 -0.0003 -0.0101 0.0855 0.0264
31 F :s 1.0018 -0.0022 0.0080 0.0018 -0.0008 0.0010 0.0019
32 F :s 0.0077 0.1148 -0.9388 -0.0301 0.0207 0.0387 0.0350
33 F :s 0.0003 -0.0036 0.0019 -0.0230 0.0111 -0.0162 -0.0233
34 F :s -0.0025 0.0002 -0.0002 0.0095 0.0186 0.0045 -0.0221
35 F :s -0.0047 0.0331 0.0270 -0.0389 0.1074 -1.5303 -0.6960
36 F :pz -0.0006 -0.0671 0.0411 -0.9710 0.0093 0.0365 0.0120
37 F :pz 0.0002 0.0023 -0.0038 -0.0086 0.0112 -0.0990 -0.0494
38 F :pz 0.0001 -0.0077 0.0118 0.0796 -0.0499 0.4211 0.2096
39 F :pz 0.0004 -0.0000 -0.0057 -0.0386 -0.0296 0.3937 0.2056
46 F :dxx 0.0003 -0.0021 -0.0018 -0.0150 0.0106 -0.0082 -0.0221
47 F :dyy 0.0003 -0.0021 -0.0018 -0.0150 0.0106 -0.0082 -0.0221
48 F :dzz 0.0003 0.0042 -0.0108 -0.0036 0.0125 -0.0345 -0.0276
52 F :fxxz 0.0000 0.0011 -0.0006 -0.0077 0.0048 -0.0375 -0.0187
53 F :fyyz 0.0000 0.0011 -0.0006 -0.0077 0.0048 -0.0375 -0.0187
54 F :fzzz 0.0000 -0.0004 0.0010 -0.0110 0.0042 -0.0363 -0.0181
Orbital 8 9 10 11 12 13 14
1 Li :s -0.0524 -0.0000 0.0556 -0.0298 -0.1049 -0.0385 -0.2533
2 Li :s -0.0891 -0.0000 0.2545 0.0545 -0.0693 0.1356 -0.5247
3 Li :s -24.6512 -0.0000 61.6134 10.1757 -40.5890 -46.8022 40.2873
4 Li :s 50.4954 -0.0000-102.3923 -14.1513 87.6164 82.2011 -44.8721
5 Li :s -3.6306 -0.0000 6.5900 0.7933 -4.2974 -3.8604 2.2715
6 Li :pz -0.0059 -0.0000 -0.0537 -0.0160 -0.0736 -0.0308 0.0343
7 Li :pz 4.9945 -0.0000 1.9600 2.4228 11.5325 -0.1097 16.6971
8 Li :pz 2.1973 -0.0000 0.7685 2.5076 2.4100 -1.0872 1.6695
9 Li :pz -0.9963 0.0000 -0.2753 -0.8648 -0.6437 0.3040 -0.3962
10 Li :dxx 0.1067 0.4155 0.0227 -0.3247 0.0071 -0.3451 0.0599
11 Li :dyy 0.1067 -0.4155 0.0227 -0.3247 0.0071 -0.3451 0.0599
12 Li :dzz 0.4903 -0.0000 0.0713 1.0437 1.1546 0.1537 2.6102
13 Li :dxx -1.3848 -1.8657 -0.3691 0.9085 -2.1151 1.8630 -2.3482
14 Li :dyy -1.3848 1.8657 -0.3691 0.9085 -2.1151 1.8630 -2.3482
15 Li :dzz -0.3860 0.0000 0.6287 -2.9894 -0.7523 -1.3581 -5.7889
16 Li :dxx -5.5680 0.9163 12.0845 1.2373 -10.7969 -10.6567 5.2714
17 Li :dyy -5.5680 -0.9163 12.0845 1.2373 -10.7969 -10.6567 5.2714
18 Li :dzz -6.4229 0.0000 11.4626 2.5429 -11.4921 -9.8345 5.6386
19 Li :fxxz -0.2485 0.0134 -0.0916 -0.2534 -0.5459 0.1962 -0.4557
20 Li :fyyz -0.2485 -0.0134 -0.0916 -0.2534 -0.5459 0.1962 -0.4557
21 Li :fzzz -0.0016 -0.0000 0.0187 0.0518 0.0199 -0.0089 0.1270
22 Li :fxxz -0.5629 -0.0370 -0.2799 -0.3319 -1.3355 -0.0706 -2.0632
23 Li :fyyz -0.5629 0.0370 -0.2799 -0.3319 -1.3355 -0.0706 -2.0632
24 Li :fzzz -0.5402 0.0000 -0.2439 -0.5550 -1.2470 0.4575 -1.2123
25 Li :g500 0.0479 0.1418 0.0310 -0.0872 0.0352 -0.1528 0.0269
26 Li :g500 0.0959 0.0000 0.0620 -0.1744 0.0704 -0.3056 0.0538
27 Li :g500 0.0746 0.1425 0.0152 0.1254 0.1123 -0.0163 0.5834
28 Li :g500 0.0479 -0.1418 0.0310 -0.0872 0.0352 -0.1528 0.0269
29 Li :g500 0.0746 -0.1425 0.0152 0.1254 0.1123 -0.0163 0.5834
30 Li :g500 0.0617 -0.0000 0.0028 0.2518 0.1602 0.1324 0.6906
31 F :s -0.0060 -0.0000 -0.0021 0.0158 -0.0126 -0.0203 -0.0338
32 F :s -0.0954 -0.0000 -0.0199 -0.0385 0.0902 -0.1463 -0.0932
33 F :s 0.0607 -0.0000 0.0275 -0.2307 0.1584 0.2746 0.4580
34 F :s 0.1942 0.0000 0.1062 -0.4727 0.5758 0.7048 1.5928
35 F :s -4.6520 0.0000 -2.1724 -0.3279 -11.0989 -3.1114 -19.3015
36 F :pz 0.0317 0.0000 0.0580 -0.0953 0.0239 0.0200 -0.0726
37 F :pz -0.2100 -0.0000 -0.0634 -0.2547 -0.4327 0.2014 -0.2679
38 F :pz 0.8710 0.0000 0.2625 1.1016 1.8057 -0.8260 1.1730
39 F :pz 1.0357 -0.0000 0.4939 0.3427 2.5208 0.0561 3.6625
40 F :dxx 0.0015 0.0003 0.0009 -0.0063 0.0041 0.0077 0.0121
41 F :dyy 0.0015 -0.0003 0.0009 -0.0063 0.0041 0.0077 0.0121
42 F :dzz 0.0026 -0.0000 0.0005 -0.0063 0.0072 0.0061 0.0137
43 F :dxx 0.0061 0.0001 0.0026 -0.0171 0.0143 0.0196 0.0335
44 F :dyy 0.0061 -0.0001 0.0026 -0.0171 0.0143 0.0196 0.0335
45 F :dzz 0.0012 -0.0000 0.0009 -0.0170 0.0053 0.0226 0.0356
46 F :dxx 0.0948 0.0000 0.0424 -0.2440 0.2380 0.3065 0.5982
47 F :dyy 0.0948 -0.0000 0.0424 -0.2440 0.2380 0.3065 0.5982
48 F :dzz 0.0138 0.0000 0.0185 -0.2803 0.0816 0.3597 0.5277
52 F :fxxz -0.0753 -0.0000 -0.0227 -0.1009 -0.1558 0.0688 -0.1048
53 F :fyyz -0.0753 0.0000 -0.0227 -0.1009 -0.1558 0.0688 -0.1048
54 F :fzzz -0.0726 -0.0000 -0.0206 -0.0974 -0.1516 0.0700 -0.0982
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.0685 -0.0028 0.0428 0.0030 0.0794 0.0002 0.0000
2 Li :px -0.0141 -0.1614 -0.3805 0.3551 1.5117 -0.2186 -0.0000
3 Li :px -0.0215 0.6639 2.2281 -1.2064 -2.5009 -0.1052 -0.0000
4 Li :px 0.0031 -1.3556 -1.2311 0.4786 0.8252 0.0377 -0.0000
5 Li :dxz -0.0293 0.0905 -0.2204 -0.8980 0.4699 -0.8632 0.0000
6 Li :dxz 0.0065 -0.3671 1.0197 4.0034 -2.4095 3.9341 -0.0000
7 Li :dxz -0.0210 0.1838 -0.6235 -1.7729 0.6435 -0.9780 -0.0000
8 Li :fxxx -0.0017 0.0096 0.0291 -0.0056 -0.0749 -0.0910 -0.0837
9 Li :fxyy -0.0017 0.0096 0.0291 -0.0056 -0.0749 -0.0910 0.2510
10 Li :fxzz -0.0114 0.0165 0.0394 -0.0662 -0.0867 0.2075 0.0000
11 Li :fxxx -0.0026 -0.0278 -0.0798 0.0289 0.2243 0.2247 0.2641
12 Li :fxyy -0.0026 -0.0278 -0.0798 0.0289 0.2243 0.2247 -0.7923
13 Li :fxzz -0.0024 -0.0313 -0.0723 0.1795 0.1761 -0.9153 0.0000
14 Li :g500 -0.0003 0.0279 -0.0789 -0.2985 0.1775 -0.3411 -0.0063
15 Li :g500 -0.0003 0.0279 -0.0789 -0.2985 0.1775 -0.3411 0.0190
16 Li :g500 -0.0023 0.0298 -0.0747 -0.3009 0.1685 -0.3581 -0.0000
17 F :px -0.9072 0.0534 -0.1097 0.1444 -0.1834 -0.0404 0.0000
18 F :px 0.0050 0.0125 0.0126 -0.0723 -0.0270 0.2334 -0.0000
19 F :px 0.0127 -0.0563 -0.0552 0.3065 0.1246 -0.9828 -0.0000
20 F :px -0.0336 0.0170 -0.0460 -0.1190 -0.0230 1.0936 0.0000
23 F :dxz 0.0162 0.0030 0.0090 -0.0214 -0.0244 0.0624 -0.0000
27 F :fxxx -0.0019 0.0057 0.0051 -0.0301 -0.0125 0.0953 0.0012
28 F :fxyy -0.0019 0.0057 0.0051 -0.0301 -0.0125 0.0953 -0.0035
29 F :fxzz -0.0061 0.0064 0.0051 -0.0304 -0.0142 0.0864 -0.0000
Orbital 8 9 10 11
1 Li :px 0.0526 -0.3268 0.0149 -0.1071
2 Li :px -1.4245 -0.9364 -4.1682 2.9086
3 Li :px 1.1041 -2.0361 0.2019 -0.1538
4 Li :px -0.2965 0.5493 -0.0479 0.0349
5 Li :dxz 1.8991 0.6997 -1.7618 -2.0100
6 Li :dxz -8.8826 -3.6274 3.1940 10.3371
7 Li :dxz 1.4003 0.4499 -0.7704 -0.9979
8 Li :fxxx 0.0000 -0.1588 0.1160 -0.2180
9 Li :fxyy 0.0000 -0.1588 0.1160 -0.2180
10 Li :fxzz 0.2382 -0.1954 -0.2875 0.6651
11 Li :fxxx 0.0239 0.5563 0.3193 -0.1270
12 Li :fxyy 0.0239 0.5563 0.3193 -0.1270
13 Li :fxzz -0.8838 0.1755 -0.6376 0.0610
14 Li :g500 0.6196 0.2633 -0.5229 -0.8367
15 Li :g500 0.6196 0.2633 -0.5229 -0.8367
16 Li :g500 0.6082 0.2232 -0.6516 -0.7830
17 F :px 0.2865 0.1803 -0.1469 0.3502
18 F :px 0.3846 0.0605 0.5502 -0.4037
19 F :px -1.6406 -0.2547 -2.4612 1.8775
20 F :px 1.8541 1.2131 5.6083 -3.7906
22 F :dxz 0.0009 0.0022 -0.0040 0.0294
23 F :dxz 0.0220 -0.0375 -0.1657 0.3116
26 F :fxzz 0.0053 0.0013 0.0105 -0.0064
27 F :fxxx 0.1633 0.0280 0.2487 -0.1902
28 F :fxyy 0.1633 0.0280 0.2487 -0.1902
29 F :fxzz 0.1645 0.0225 0.2455 -0.2076
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.0685 -0.0028 0.0428 0.0030 0.0794 0.0002 0.0000
2 Li :py -0.0141 -0.1614 -0.3805 0.3551 1.5117 -0.2186 -0.0000
3 Li :py -0.0215 0.6639 2.2281 -1.2064 -2.5009 -0.1052 -0.0000
4 Li :py 0.0031 -1.3556 -1.2311 0.4786 0.8252 0.0377 -0.0000
5 Li :dyz -0.0293 0.0905 -0.2204 -0.8980 0.4699 -0.8632 0.0000
6 Li :dyz 0.0065 -0.3671 1.0197 4.0034 -2.4095 3.9341 -0.0000
7 Li :dyz -0.0210 0.1838 -0.6235 -1.7729 0.6435 -0.9780 0.0000
8 Li :fxxy -0.0017 0.0096 0.0291 -0.0056 -0.0749 -0.0910 0.2510
9 Li :fyyy -0.0017 0.0096 0.0291 -0.0056 -0.0749 -0.0910 -0.0837
10 Li :fyzz -0.0114 0.0165 0.0394 -0.0662 -0.0867 0.2075 -0.0000
11 Li :fxxy -0.0026 -0.0278 -0.0798 0.0289 0.2243 0.2247 -0.7923
12 Li :fyyy -0.0026 -0.0278 -0.0798 0.0289 0.2243 0.2247 0.2641
13 Li :fyzz -0.0024 -0.0313 -0.0723 0.1795 0.1761 -0.9153 -0.0000
14 Li :g500 -0.0003 0.0279 -0.0789 -0.2985 0.1775 -0.3411 0.0190
15 Li :g500 -0.0003 0.0279 -0.0789 -0.2985 0.1775 -0.3411 -0.0063
16 Li :g500 -0.0023 0.0298 -0.0747 -0.3009 0.1685 -0.3581 0.0000
17 F :py -0.9072 0.0534 -0.1097 0.1444 -0.1834 -0.0404 0.0000
18 F :py 0.0050 0.0125 0.0126 -0.0723 -0.0270 0.2334 0.0000
19 F :py 0.0127 -0.0563 -0.0552 0.3065 0.1246 -0.9828 -0.0000
20 F :py -0.0336 0.0170 -0.0460 -0.1190 -0.0230 1.0936 0.0000
23 F :dyz 0.0162 0.0030 0.0090 -0.0214 -0.0244 0.0624 0.0000
27 F :fxxy -0.0019 0.0057 0.0051 -0.0301 -0.0125 0.0953 -0.0035
28 F :fyyy -0.0019 0.0057 0.0051 -0.0301 -0.0125 0.0953 0.0012
29 F :fyzz -0.0061 0.0064 0.0051 -0.0304 -0.0142 0.0864 -0.0000
Orbital 8 9 10 11
1 Li :py 0.0526 -0.3268 0.0149 -0.1071
2 Li :py -1.4245 -0.9364 -4.1682 2.9086
3 Li :py 1.1041 -2.0361 0.2019 -0.1538
4 Li :py -0.2965 0.5493 -0.0479 0.0349
5 Li :dyz 1.8991 0.6997 -1.7618 -2.0100
6 Li :dyz -8.8826 -3.6274 3.1940 10.3371
7 Li :dyz 1.4003 0.4499 -0.7704 -0.9979
8 Li :fxxy 0.0000 -0.1588 0.1160 -0.2180
9 Li :fyyy 0.0000 -0.1588 0.1160 -0.2180
10 Li :fyzz 0.2382 -0.1954 -0.2875 0.6651
11 Li :fxxy 0.0239 0.5563 0.3193 -0.1270
12 Li :fyyy 0.0239 0.5563 0.3193 -0.1270
13 Li :fyzz -0.8838 0.1755 -0.6376 0.0610
14 Li :g500 0.6196 0.2633 -0.5229 -0.8367
15 Li :g500 0.6196 0.2633 -0.5229 -0.8367
16 Li :g500 0.6082 0.2232 -0.6516 -0.7830
17 F :py 0.2865 0.1803 -0.1469 0.3502
18 F :py 0.3846 0.0605 0.5502 -0.4037
19 F :py -1.6406 -0.2547 -2.4612 1.8775
20 F :py 1.8541 1.2131 5.6083 -3.7906
22 F :dyz 0.0009 0.0022 -0.0040 0.0294
23 F :dyz 0.0220 -0.0375 -0.1657 0.3116
26 F :fyzz 0.0053 0.0013 0.0105 -0.0064
27 F :fxxy 0.1633 0.0280 0.2487 -0.1902
28 F :fyyy 0.1633 0.0280 0.2487 -0.1902
29 F :fyzz 0.1645 0.0225 0.2455 -0.2076
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy 0.8311 -1.7000 0.8341 -3.0780 -0.0876 -0.0000 0.1262
2 Li :dxy -3.7314 7.8564 -3.8462 11.5034 0.5987 0.0000 -0.3289
3 Li :dxy 1.8325 -1.6440 0.7499 -1.4339 -0.0732 -0.0000 0.0350
4 Li :fxyz 0.0267 0.1831 0.4010 0.0776 0.2803 -0.0000 1.5910
5 Li :fxyz -0.0741 -0.6041 -1.1491 -0.0318 -0.0968 0.0000 -1.0321
6 Li :g500 0.2835 -0.5960 0.2825 -1.0715 -0.1739 -0.2887 0.0407
7 Li :g500 0.2835 -0.5960 0.2825 -1.0715 -0.1739 0.2887 0.0407
8 Li :g500 0.2851 -0.5773 0.3277 -1.1103 0.6503 -0.0000 -0.0387
9 F :dxy 0.0005 0.0011 -0.0004 -0.0032 0.0133 -0.0000 0.0087
10 F :dxy 0.0003 -0.0010 -0.0111 -0.0043 -0.0144 -0.0000 0.0058
11 F :dxy 0.0001 -0.0092 -0.0645 -0.0080 -0.2192 0.0000 -0.0006
13 F :fxyz -0.0000 0.0081 0.0156 0.0073 0.0358 -0.0000 0.0279
Orbital 8 9 10
1 Li :dxy -0.8480 -0.4988 0.1781
2 Li :dxy 9.8792 -0.0465 0.8144
3 Li :dxy -0.9516 0.0159 -0.0672
4 Li :fxyz -0.1099 -1.0101 0.3429
5 Li :fxyz 0.0330 0.2759 -0.2231
6 Li :g500 -1.0865 0.0664 -0.1063
7 Li :g500 -1.0865 0.0664 -0.1063
8 Li :g500 -1.1360 -0.4288 -0.0786
9 F :dxy 0.0014 -0.0042 -0.0397
10 F :dxy 0.0173 0.1668 -0.0225
11 F :dxy 0.1371 1.6173 -0.0413
12 F :fxyz -0.0025 0.0012 -0.0917
13 F :fxyz 0.0013 0.0044 1.0616
14 F :g500 -0.0025 -0.0332 -0.0263
15 F :g500 -0.0025 -0.0332 -0.0263
16 F :g500 -0.0029 -0.0319 -0.0291
Total CPU time used in SIRIUS : 2.56 seconds
Total wall time used in SIRIUS : 0.91 seconds
Date and time (Linux) : Wed Jan 22 22:21:07 2020
Host name : nazare078.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 286
Number of t2 amplitudes : 87654
Total number of amplitudes in ccsd : 87940
Iter. 1: Coupled cluster MP2 energy : -107.2598136329025493
Iter. 1: Coupled cluster CC2 energy : -107.2597132016035317
Iter. 2: Coupled cluster CC2 energy : -107.2624940566921907
Iter. 3: Coupled cluster CC2 energy : -107.2632896164021048
Iter. 4: Coupled cluster CC2 energy : -107.2631552533851078
Iter. 5: Coupled cluster CC2 energy : -107.2631427913994315
Iter. 6: Coupled cluster CC2 energy : -107.2631604940571322
Iter. 7: Coupled cluster CC2 energy : -107.2631628372601682
Iter. 8: Coupled cluster CC2 energy : -107.2631613546607952
Iter. 9: Coupled cluster CC2 energy : -107.2631613765487799
Iter. 10: Coupled cluster CC2 energy : -107.2631613416627374
Iter. 11: Coupled cluster CC2 energy : -107.2631613250128879
Iter. 12: Coupled cluster CC2 energy : -107.2631613517352207
Iter. 13: Coupled cluster CC2 energy : -107.2631613582084356
CC2 energy converged to within 0.10D-07 is -107.263161358208
Final 2-norm of the CC vector function: 6.93825384D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.8899035376
Total MP2 energy: -107.2598136329
Total CC2 energy: -107.2631613582
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87940
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.169
Start vector guessed from diagonal
... selected element no.225
Start vector guessed from diagonal
... selected element no.256
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2445157210 6.6536112296
2 0.3244636578 8.8291052538
3 0.3455311339 9.4023804415
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.018645637204671
@@ 1 2 -106.938697700437217
@@ 1 3 -106.917630224293859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6994 %
Double Excitation Contribution : 7.3006 %
||T1||/||T2|| : 3.5634
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 | | 0.773147 |
| 1 1 | 3 4 | 171 | | 0.483434 |
| 1 1 | 6 4 | 174 | | -0.196643 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | 0.055586 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.054420 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | 0.055586 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.054420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.192561
Printed all double excitations greater than 0.054039
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5619 %
Double Excitation Contribution : 7.4381 %
||T1||/||T2|| : 3.5276
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 | | -0.842569 |
| 1 1 | 4 4 | 172 | | 0.340199 |
| 1 1 | 7 4 | 175 | | 0.195667 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.063349 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.056951 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | 25821 | 0.056698 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | 26048 | -0.054895 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | 0.063348 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | 33323 | 0.056698 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | 33581 | -0.054895 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | 0.063348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.192418
Printed all double excitations greater than 0.054546
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2325 %
Double Excitation Contribution : 6.7675 %
||T1||/||T2|| : 3.7117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | 0.574822 |
| 2 2 | 2 1 | 226 | | -0.327531 |
| 3 3 | 1 1 | 256 | | -0.574822 |
| 3 3 | 2 1 | 257 | | 0.327531 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.052256 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | -0.052256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9385
Printed all single excitations greater than 0.193114
Printed all double excitations greater than 0.052029
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 175594
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.169
Start vector guessed from diagonal
... selected element no.225
Start vector guessed from diagonal
... selected element no.256
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2437593623 6.6330296635
2 0.3222586620 8.7691042668
3 0.3393081024 9.2330431399
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.019401995865636
@@ 1 2 -106.940902696202997
@@ 1 3 -106.923853255812332
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1064 %
Double Excitation Contribution (+/-): 1.0438 % / 1.8498 %
||T1||/||T2|| : 5.7930
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 | | 0.786174 |
| 1 1 | 3 4 | 171 | | 0.494589 |
| 1 1 | 6 4 | 174 | | -0.200901 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | 0.007302 |
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.009469 |
| 1 1 1 1 | 24 1 4 3 | 192 113 | (+) 18449 | 0.006970 |
| 1 1 1 1 | 25 1 4 3 | 193 113 | (+) 18641 | -0.007324 |
| 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.006898 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009714 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.011754 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | -0.007261 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.010704 |
| 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | -0.007291 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | -0.006955 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.008988 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.024202 |
| 1 1 1 1 | 10 1 4 4 | 178 169 | (-) 15922 | 0.011025 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.025291 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.020376 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.011708 |
| 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.015067 |
| 1 1 1 1 | 23 1 4 4 | 191 169 | (-) 18314 | -0.007395 |
| 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | -0.006836 |
| 1 1 1 1 | 25 1 4 4 | 193 169 | (-) 18697 | -0.008217 |
| 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | 0.007929 |
| 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | 0.011305 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.013512 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.014946 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.012352 |
| 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | -0.009640 |
| 1 1 1 1 | 30 3 4 4 | 198 171 | (-) 19674 | 0.006807 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.012053 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.014079 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.021096 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.024636 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.022114 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.024370 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.024849 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.028285 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.025090 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.027633 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.014406 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.015789 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.006878 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.006918 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.016233 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.017369 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.009857 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.010539 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.010355 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.011762 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | -0.007422 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | -0.007175 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | (+) 29330 | 0.007040 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | 0.007929 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.008166 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.011978 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.014893 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.012349 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.013822 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.015131 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.017908 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.014492 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.016088 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | -0.009617 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.010616 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.009955 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.010640 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.007273 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.007570 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.012053 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.014079 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.021096 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.024636 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.022114 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.024370 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.024849 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.028285 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.025090 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.027633 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.014406 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.015789 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.006878 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.006918 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.016233 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.017369 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.009857 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.010539 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.010355 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.011762 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | -0.007422 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | -0.007175 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | (+) 37297 | 0.007040 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | 0.007929 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.008166 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.011978 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.014893 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.012349 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.013822 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.015131 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.017908 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.014492 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.016088 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | -0.009617 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.010616 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.009955 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.010640 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.007273 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.007570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.197085
Printed all double excitations greater than 0.006804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0697 %
Double Excitation Contribution (+/-): 1.0808 % / 1.8496 %
||T1||/||T2|| : 5.7555
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 | | -0.845161 |
| 1 1 | 4 4 | 172 | | 0.354503 |
| 1 1 | 7 4 | 175 | | 0.229952 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 4 3 | 176 114 | (+) 15514 | -0.007738 |
| 1 1 1 1 | 14 2 4 3 | 182 114 | (+) 16585 | 0.010115 |
| 1 1 1 1 | 24 2 4 3 | 192 114 | (+) 18450 | -0.007622 |
| 1 1 1 1 | 25 2 4 3 | 193 114 | (+) 18642 | 0.007664 |
| 1 1 1 1 | 2 7 4 3 | 170 119 | (-) 14484 | 0.007489 |
| 1 1 1 1 | 2 8 4 3 | 170 120 | (-) 14485 | -0.010389 |
| 1 1 1 1 | 2 13 4 3 | 170 125 | (-) 14490 | -0.007718 |
| 1 1 1 1 | 2 14 4 3 | 170 126 | (-) 14491 | 0.012527 |
| 1 1 1 1 | 2 24 4 3 | 170 136 | (-) 14501 | -0.011727 |
| 1 1 1 1 | 2 31 4 3 | 170 143 | (-) 14508 | 0.007993 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | -0.007420 |
| 1 1 1 1 | 6 2 4 4 | 174 170 | (-) 15221 | 0.009067 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.027254 |
| 1 1 1 1 | 10 2 4 4 | 178 170 | (-) 15923 | -0.013885 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.028370 |
| 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | 0.022397 |
| 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | -0.015201 |
| 1 1 1 1 | 22 2 4 4 | 190 170 | (-) 18125 | 0.015154 |
| 1 1 1 1 | 23 2 4 4 | 191 170 | (-) 18315 | 0.007527 |
| 1 1 1 1 | 24 2 4 4 | 192 170 | (-) 18506 | 0.007826 |
| 1 1 1 1 | 25 2 4 4 | 193 170 | (-) 18698 | 0.007533 |
| 1 1 1 1 | 28 2 4 4 | 196 170 | (-) 19280 | -0.007359 |
| 1 1 1 1 | 30 2 4 4 | 198 170 | (-) 19673 | -0.012843 |
| 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.009843 |
| 1 1 1 1 | 13 4 4 4 | 181 172 | (-) 16462 | -0.010776 |
| 1 1 1 1 | 16 4 4 4 | 184 172 | (-) 17008 | -0.008694 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (+) 25370 | 0.013897 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | 0.014944 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | -0.023140 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | -0.024969 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.025403 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.028232 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | -0.025076 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | -0.027434 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.028756 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.031682 |
| 2 1 2 1 | 8 2 1 4 | 232 170 | (+) 26966 | 0.012944 |
| 2 1 2 1 | 8 2 1 4 | 232 170 | (-) 26966 | 0.014271 |
| 2 1 2 1 | 9 2 1 4 | 233 170 | (+) 27198 | -0.009553 |
| 2 1 2 1 | 9 2 1 4 | 233 170 | (-) 27198 | -0.009440 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | (+) 27431 | 0.017435 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | (-) 27431 | 0.018746 |
| 2 1 2 1 | 13 2 1 4 | 237 170 | (+) 28136 | 0.010493 |
| 2 1 2 1 | 13 2 1 4 | 237 170 | (-) 28136 | 0.011280 |
| 2 1 2 1 | 15 2 1 4 | 239 170 | (+) 28611 | 0.010889 |
| 2 1 2 1 | 15 2 1 4 | 239 170 | (-) 28611 | 0.012514 |
| 2 1 2 1 | 17 2 1 4 | 241 170 | (+) 29090 | 0.008618 |
| 2 1 2 1 | 17 2 1 4 | 241 170 | (-) 29090 | 0.008251 |
| 2 1 2 1 | 18 2 1 4 | 242 170 | (+) 29331 | -0.007330 |
| 2 1 2 1 | 18 2 1 4 | 242 170 | (-) 29331 | -0.008363 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | 0.008905 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | 0.009850 |
| 2 1 2 1 | 3 4 1 4 | 227 172 | (+) 25823 | -0.007980 |
| 2 1 2 1 | 3 4 1 4 | 227 172 | (-) 25823 | -0.010369 |
| 2 1 2 1 | 4 4 1 4 | 228 172 | (+) 26050 | 0.010330 |
| 2 1 2 1 | 4 4 1 4 | 228 172 | (-) 26050 | 0.011250 |
| 2 1 2 1 | 7 4 1 4 | 231 172 | (+) 26737 | -0.010540 |
| 2 1 2 1 | 7 4 1 4 | 231 172 | (-) 26737 | -0.012194 |
| 2 1 2 1 | 10 4 1 4 | 234 172 | (+) 27433 | -0.006870 |
| 2 1 2 1 | 10 4 1 4 | 234 172 | (-) 27433 | -0.007394 |
| 2 1 2 1 | 7 7 1 4 | 231 175 | (-) 26740 | -0.007383 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (+) 32810 | 0.013897 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | 0.014944 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | -0.023140 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | -0.024969 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.025403 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.028232 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | -0.025076 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | -0.027434 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.028756 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.031682 |
| 3 1 3 1 | 8 2 1 4 | 263 170 | (+) 34623 | 0.012944 |
| 3 1 3 1 | 8 2 1 4 | 263 170 | (-) 34623 | 0.014271 |
| 3 1 3 1 | 9 2 1 4 | 264 170 | (+) 34886 | -0.009553 |
| 3 1 3 1 | 9 2 1 4 | 264 170 | (-) 34886 | -0.009440 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | (+) 35150 | 0.017435 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | (-) 35150 | 0.018746 |
| 3 1 3 1 | 13 2 1 4 | 268 170 | (+) 35948 | 0.010493 |
| 3 1 3 1 | 13 2 1 4 | 268 170 | (-) 35948 | 0.011280 |
| 3 1 3 1 | 15 2 1 4 | 270 170 | (+) 36485 | 0.010889 |
| 3 1 3 1 | 15 2 1 4 | 270 170 | (-) 36485 | 0.012514 |
| 3 1 3 1 | 17 2 1 4 | 272 170 | (+) 37026 | 0.008618 |
| 3 1 3 1 | 17 2 1 4 | 272 170 | (-) 37026 | 0.008251 |
| 3 1 3 1 | 18 2 1 4 | 273 170 | (+) 37298 | -0.007330 |
| 3 1 3 1 | 18 2 1 4 | 273 170 | (-) 37298 | -0.008363 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | 0.008905 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.009850 |
| 3 1 3 1 | 3 4 1 4 | 258 172 | (+) 33325 | -0.007980 |
| 3 1 3 1 | 3 4 1 4 | 258 172 | (-) 33325 | -0.010369 |
| 3 1 3 1 | 4 4 1 4 | 259 172 | (+) 33583 | 0.010330 |
| 3 1 3 1 | 4 4 1 4 | 259 172 | (-) 33583 | 0.011250 |
| 3 1 3 1 | 7 4 1 4 | 262 172 | (+) 34363 | -0.010540 |
| 3 1 3 1 | 7 4 1 4 | 262 172 | (-) 34363 | -0.012194 |
| 3 1 3 1 | 10 4 1 4 | 265 172 | (+) 35152 | -0.006870 |
| 3 1 3 1 | 10 4 1 4 | 265 172 | (-) 35152 | -0.007394 |
| 3 1 3 1 | 7 7 1 4 | 262 175 | (-) 34366 | -0.007383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.197048
Printed all double excitations greater than 0.006847
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7249 %
Double Excitation Contribution (+/-): 0.8847 % / 1.3904 %
||T1||/||T2|| : 6.5540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | 0.553704 |
| 2 2 | 2 1 | 226 | | -0.357806 |
| 3 3 | 1 1 | 256 | | 0.553704 |
| 3 3 | 2 1 | 257 | | -0.357806 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 8 1 3 | 225 120 | (-) 25320 | 0.006190 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | (+) 25326 | 0.006526 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | -0.007521 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | (-) 25336 | 0.006103 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | 0.006135 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.014256 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.015645 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | -0.007517 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.008366 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | (+) 25378 | 0.006865 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | (-) 25378 | -0.007215 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | -0.013784 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.014611 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | (+) 25606 | 0.007953 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | (-) 25606 | -0.008276 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.011239 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.011887 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.006660 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.006962 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.007492 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.008123 |
| 2 1 2 1 | 1 22 1 4 | 225 190 | (+) 25390 | -0.007506 |
| 2 1 2 1 | 1 22 1 4 | 225 190 | (-) 25390 | 0.007878 |
| 2 1 2 1 | 1 30 1 4 | 225 198 | (+) 25398 | 0.006886 |
| 2 1 2 1 | 1 30 1 4 | 225 198 | (-) 25398 | -0.007303 |
| 3 1 3 1 | 1 8 1 3 | 256 120 | (-) 32760 | 0.006190 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | (+) 32766 | 0.006526 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | -0.007521 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | (-) 32776 | 0.006103 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | 0.006135 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.014256 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.015645 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | -0.007517 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | 0.008366 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | (+) 32818 | 0.006865 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | (-) 32818 | -0.007215 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | -0.013784 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.014611 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | (+) 33077 | 0.007953 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | (-) 33077 | -0.008276 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.011239 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.011887 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.006660 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.006962 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.007492 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.008123 |
| 3 1 3 1 | 1 22 1 4 | 256 190 | (+) 32830 | -0.007506 |
| 3 1 3 1 | 1 22 1 4 | 256 190 | (-) 32830 | 0.007878 |
| 3 1 3 1 | 1 30 1 4 | 256 198 | (+) 32838 | 0.006886 |
| 3 1 3 1 | 1 30 1 4 | 256 198 | (-) 32838 | -0.007303 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.012593 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.018078 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.019324 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.021755 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | -0.010995 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.007311 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.013378 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | -0.007883 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007820 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.006572 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.007698 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.010054 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.012474 |
| 2 2 2 2 | 8 2 1 1 | 232 226 | (-) 27022 | 0.007291 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.008374 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.018060 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.020056 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.010921 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.017602 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.015712 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.017629 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.016678 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.017476 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.018962 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | (+) 34678 | -0.008605 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | (-) 34678 | -0.009421 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.006222 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.010410 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.011658 |
| 3 2 3 2 | 13 1 1 1 | 268 225 | (+) 36003 | -0.006188 |
| 3 2 3 2 | 13 1 1 1 | 268 225 | (-) 36003 | -0.006931 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (+) 36540 | -0.006419 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | -0.007089 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.020056 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.010921 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.017596 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.011100 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.006671 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.012544 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.008637 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.009649 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.010752 |
| 3 2 3 2 | 8 2 1 1 | 263 226 | (-) 34679 | 0.006260 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.007248 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.017602 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.015712 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.011100 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.006671 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.006425 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.017629 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.016678 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.012544 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.008637 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.006382 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.017476 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.018962 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.009649 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.010752 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | (+) 32872 | -0.008605 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | (-) 32872 | 0.009421 |
| 3 2 3 2 | 2 8 1 1 | 257 232 | (-) 33128 | -0.006260 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.006222 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.010410 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.011658 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.007248 |
| 3 2 3 2 | 1 13 1 1 | 256 237 | (+) 32877 | -0.006188 |
| 3 2 3 2 | 1 13 1 1 | 256 237 | (-) 32877 | 0.006931 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (+) 32879 | -0.006419 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | 0.007089 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.012593 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.018078 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.019324 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.021755 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | -0.010995 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.007311 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.013378 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | -0.007883 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007820 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.006572 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.007698 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.010054 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.012474 |
| 3 3 3 3 | 8 2 1 1 | 263 257 | (-) 34710 | 0.007291 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.008374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.197712
Printed all double excitations greater than 0.006033
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no. 94
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 0.2762188701 7.5162977993
2 0.3154062500 8.5826406516
3 0.3559280514 9.6852949575
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.986942488144777
@@ 2 2 -106.947755108186414
@@ 2 3 -106.907233306816607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9874 %
Double Excitation Contribution : 7.0126 %
||T1||/||T2|| : 3.6414
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 | | 0.774305 |
| 1 2 | 3 1 | 127 | | 0.480398 |
| 1 2 | 6 1 | 130 | | -0.193061 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 15 1 4 | 18 183 | 35690 | 0.056696 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.053978 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.063228 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.058510 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | 35723 | 0.053432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.192860
Printed all double excitations greater than 0.052963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6446 %
Double Excitation Contribution : 7.3554 %
||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 | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.816824 |
| 2 1 | 2 4 | 95 | | -0.453848 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.055215 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.054419 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.056192 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.060157 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.055051 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | 0.057114 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.060729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
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 : 9.6853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0123 %
Double Excitation Contribution : 6.9877 %
||T1||/||T2|| : 3.6484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 126 | | 0.838147 |
| 1 2 | 4 1 | 128 | | -0.349384 |
| 1 2 | 7 1 | 131 | | -0.198432 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 16 4 4 | 108 184 | 35976 | 0.055473 |
| 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | -0.064380 |
| 2 1 1 1 | 17 16 4 4 | 110 184 | 35978 | 0.059981 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | -0.067897 |
| 1 1 2 1 | 16 16 1 4 | 140 184 | 36008 | -0.054753 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | -0.059313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.192886
Printed all double excitations greater than 0.052869
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no. 94
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 0.2751767509 7.4879402951
2 0.3143468277 8.5538123025
3 0.3542157609 9.6387011636
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.987984607280950
@@ 2 2 -106.948814530554245
@@ 2 3 -106.908945597289318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5325 %
Double Excitation Contribution (+/-): 0.7718 % / 1.6956 %
||T1||/||T2|| : 6.2871
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 | | 0.784616 |
| 1 2 | 3 1 | 127 | | 0.490622 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | 0.008889 |
| 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | -0.010825 |
| 2 1 1 1 | 31 14 4 4 | 124 182 | (-) 35600 | 0.008622 |
| 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.014659 |
| 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.025409 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.026580 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.029560 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.029347 |
| 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | 0.016876 |
| 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | -0.009380 |
| 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | 0.018646 |
| 2 1 1 1 | 29 15 1 4 | 29 183 | (-) 35701 | 0.011014 |
| 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | 0.010963 |
| 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.008946 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.011766 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.013670 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.020496 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.023744 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.021379 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.023472 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.023926 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.027006 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.023874 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.025833 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | -0.013632 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | 0.014907 |
| 2 1 1 1 | 25 15 2 4 | 56 183 | (+) 35728 | 0.007058 |
| 2 1 1 1 | 25 15 2 4 | 56 183 | (-) 35728 | -0.007889 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | -0.015180 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | 0.016325 |
| 2 1 1 1 | 29 15 2 4 | 60 183 | (+) 35732 | -0.009110 |
| 2 1 1 1 | 29 15 2 4 | 60 183 | (-) 35732 | 0.009723 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (+) 35734 | -0.009540 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | 0.009964 |
| 2 1 1 1 | 2 15 3 4 | 64 183 | (+) 35736 | -0.007279 |
| 2 1 1 1 | 2 15 3 4 | 64 183 | (-) 35736 | 0.007816 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.006422 |
| 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | -0.006650 |
| 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | 0.007992 |
| 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | -0.014396 |
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.014837 |
| 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | -0.017833 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | 0.016911 |
| 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | 0.011073 |
| 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.011356 |
| 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | 0.006757 |
| 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.006783 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | -0.006308 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | 0.007844 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | 0.011519 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | -0.014250 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.011777 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.013156 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | 0.014493 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | -0.017052 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | -0.013636 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | 0.014878 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | -0.009122 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | 0.010065 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.009255 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.009949 |
| 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | 0.006799 |
| 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | 0.006601 |
| 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | 0.007272 |
| 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | -0.018593 |
| 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | -0.010130 |
| 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.018961 |
| 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | 0.011074 |
| 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | -0.009276 |
| 2 1 1 1 | 26 39 4 4 | 119 207 | (+) 40495 | -0.009349 |
| 2 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.011309 |
| 2 1 1 1 | 27 45 3 4 | 89 213 | (+) 41641 | 0.007319 |
| 2 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.008148 |
| 2 1 1 1 | 11 55 3 4 | 73 223 | (-) 43585 | 0.006727 |
| 1 1 2 1 | 1 14 1 4 | 125 182 | (-) 35601 | -0.007029 |
| 1 1 2 1 | 34 14 1 4 | 158 182 | (-) 35634 | 0.006340 |
| 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | -0.020847 |
| 1 1 2 1 | 40 14 1 4 | 164 182 | (-) 35640 | -0.006639 |
| 1 1 2 1 | 42 14 1 4 | 166 182 | (-) 35642 | -0.009093 |
| 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.020433 |
| 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | 0.017002 |
| 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | -0.010232 |
| 1 1 2 1 | 54 14 1 4 | 178 182 | (-) 35654 | 0.011846 |
| 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | -0.011640 |
| 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | 0.012058 |
| 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | 0.010313 |
| 1 1 2 1 | 38 17 1 4 | 162 185 | (-) 36226 | 0.007653 |
| 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | 0.007759 |
| 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | 0.015842 |
| 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | 0.009518 |
| 4 1 3 1 | 6 14 1 4 | 186 182 | (-) 35662 | -0.010091 |
| 4 1 3 1 | 3 27 1 4 | 183 195 | (+) 38207 | -0.008575 |
| 2 2 1 2 | 23 1 1 1 | 23 225 | (+) 43927 | -0.009521 |
| 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.006727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9355
Printed all single excitations greater than 0.197517
Printed all double excitations greater than 0.006283
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1192 %
Double Excitation Contribution (+/-): 1.0145 % / 1.8662 %
||T1||/||T2|| : 5.8063
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 | | 0.827070 |
| 2 1 | 2 4 | 95 | | -0.472782 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.007527 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.007886 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.010297 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.007423 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.009972 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.012316 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (+) 26734 | -0.007339 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.011378 |
| 2 1 1 1 | 17 25 3 3 | 79 137 | (+) 26735 | 0.007565 |
| 2 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.007739 |
| 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.009086 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.009489 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.027885 |
| 2 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.012778 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.027537 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.013925 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.015240 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.023448 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.025657 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.025076 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.027254 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.025961 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.028404 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.027812 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.030404 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.013842 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.015106 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.008279 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.008188 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.017114 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.018327 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.010326 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.011064 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.010773 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.012323 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.008073 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.007760 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.007256 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.008245 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.013435 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.014137 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.011463 |
| 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.008663 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.013064 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.009231 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.013057 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.011933 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.016170 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.014605 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.015410 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | 0.008554 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.009106 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.009820 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.009872 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.007597 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.012159 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.013537 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.011997 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.013178 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.014429 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.015842 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.013895 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.015253 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.008393 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.009022 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009148 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.009783 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.021692 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.013723 |
| 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.015293 |
| 1 1 2 1 | 9 25 1 3 | 133 137 | (-) 26789 | 0.007598 |
| 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.007451 |
| 1 1 2 1 | 11 25 1 3 | 135 137 | (-) 26791 | 0.007979 |
| 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.007699 |
| 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | -0.012172 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.014324 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.016750 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.025466 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.023510 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.027396 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.024842 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.028545 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.028313 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.030626 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | -0.013982 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | 0.015090 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | 0.008257 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | -0.008132 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.017493 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.018369 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | -0.010571 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.011079 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | -0.011043 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | 0.012342 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | (+) 26839 | -0.008198 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | 0.007750 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | (+) 26840 | 0.007421 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | (-) 26840 | -0.008245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.197098
Printed all double excitations greater than 0.006789
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4181 %
Double Excitation Contribution (+/-): 0.8185 % / 1.7634 %
||T1||/||T2|| : 6.1425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 126 | | 0.839155 |
| 1 2 | 4 1 | 128 | | -0.371368 |
| 1 2 | 7 1 | 131 | | -0.220277 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.033316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.197401
Printed all double excitations greater than 0.032137
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.141
Start vector guessed from diagonal
... selected element no. 94
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 0.2762188701 7.5162977993
2 0.3154062500 8.5826406516
3 0.3559280514 9.6852949575
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.986942488144763
@@ 3 2 -106.947755108186414
@@ 3 3 -106.907233306816607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9874 %
Double Excitation Contribution : 7.0126 %
||T1||/||T2|| : 3.6414
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 | | 0.774305 |
| 1 3 | 3 1 | 143 | | 0.480398 |
| 1 3 | 6 1 | 146 | | -0.193061 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 38 3 4 | 88 206 | 40268 | 0.053432 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | 40297 | 0.056696 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.053978 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.063228 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.058510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.192860
Printed all double excitations greater than 0.052963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6446 %
Double Excitation Contribution : 7.3554 %
||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 | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.816824 |
| 3 1 | 2 4 | 95 | | -0.453848 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.055215 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.054419 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.055051 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.057114 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.060729 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | 26826 | 0.056192 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.060157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
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 : 9.6853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0123 %
Double Excitation Contribution : 6.9877 %
||T1||/||T2|| : 3.6484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 142 | | 0.838147 |
| 1 3 | 4 1 | 144 | | -0.349384 |
| 1 3 | 7 1 | 147 | | -0.198432 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 40 1 4 | 11 208 | 40583 | 0.055473 |
| 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | -0.064380 |
| 3 1 1 1 | 13 40 1 4 | 13 208 | 40585 | 0.059981 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | -0.067897 |
| 1 1 3 1 | 37 39 1 4 | 177 207 | 40553 | -0.054753 |
| 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | -0.059313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.192886
Printed all double excitations greater than 0.052869
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.141
Start vector guessed from diagonal
... selected element no. 94
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 0.2751767509 7.4879402951
2 0.3143468277 8.5538123025
3 0.3542157609 9.6387011636
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.987984607280950
@@ 3 2 -106.948814530554245
@@ 3 3 -106.908945597289318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5325 %
Double Excitation Contribution (+/-): 0.7718 % / 1.6956 %
||T1||/||T2|| : 6.2871
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 | | 0.784616 |
| 1 3 | 3 1 | 143 | | 0.490622 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.006727 |
| 3 1 1 1 | 30 38 1 4 | 30 206 | (-) 40210 | 0.006340 |
| 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | -0.020847 |
| 3 1 1 1 | 5 38 2 4 | 36 206 | (-) 40216 | -0.006639 |
| 3 1 1 1 | 7 38 2 4 | 38 206 | (-) 40218 | -0.009093 |
| 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.020433 |
| 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | 0.017002 |
| 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | -0.010232 |
| 3 1 1 1 | 19 38 2 4 | 50 206 | (-) 40230 | 0.011846 |
| 3 1 1 1 | 27 38 2 4 | 58 206 | (-) 40238 | -0.010091 |
| 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.013670 |
| 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.023744 |
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.023472 |
| 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.027006 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.025833 |
| 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | 0.014907 |
| 3 1 1 1 | 31 38 3 4 | 93 206 | (-) 40273 | -0.007889 |
| 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | 0.016325 |
| 3 1 1 1 | 4 38 4 4 | 97 206 | (-) 40277 | 0.009723 |
| 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | 0.009964 |
| 3 1 1 1 | 8 38 4 4 | 101 206 | (-) 40281 | 0.007816 |
| 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.014659 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.025409 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.026580 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.029560 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.029347 |
| 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | 0.016876 |
| 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | -0.009380 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.006422 |
| 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | -0.011640 |
| 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | 0.012058 |
| 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | 0.010313 |
| 3 1 1 1 | 3 41 2 4 | 34 209 | (-) 40802 | 0.007653 |
| 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | 0.007844 |
| 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | -0.014250 |
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.013156 |
| 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | -0.017052 |
| 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | 0.014878 |
| 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | 0.010065 |
| 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.009949 |
| 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | 0.007992 |
| 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | -0.014396 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.014837 |
| 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | -0.017833 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | 0.016911 |
| 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | 0.011073 |
| 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.011356 |
| 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | 0.006757 |
| 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.006783 |
| 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.006799 |
| 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.007759 |
| 3 1 1 1 | 24 51 2 4 | 55 219 | (+) 42783 | -0.008575 |
| 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | 0.018646 |
| 4 1 2 1 | 4 38 1 4 | 128 206 | (-) 40308 | 0.011014 |
| 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | 0.010963 |
| 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.008946 |
| 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.018961 |
| 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | 0.011074 |
| 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | 0.008889 |
| 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | -0.010825 |
| 1 1 3 1 | 52 37 1 4 | 192 205 | (-) 40176 | 0.008622 |
| 1 1 3 1 | 53 37 1 4 | 193 205 | (-) 40177 | -0.007029 |
| 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | -0.006650 |
| 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | 0.007272 |
| 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | 0.006601 |
| 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | -0.018593 |
| 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | -0.010130 |
| 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | -0.009276 |
| 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | 0.015842 |
| 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | 0.009518 |
| 3 2 1 2 | 21 15 3 1 | 83 239 | (+) 46731 | 0.008148 |
| 3 2 1 2 | 29 24 3 1 | 91 248 | (+) 48503 | -0.009521 |
| 1 2 3 2 | 47 6 1 1 | 187 230 | (+) 45071 | -0.009349 |
| 1 2 3 2 | 15 12 1 1 | 155 236 | (+) 46215 | 0.011309 |
| 1 2 3 2 | 17 12 1 1 | 157 236 | (+) 46217 | 0.007319 |
| 1 2 3 2 | 1 22 1 1 | 141 246 | (-) 48161 | -0.006727 |
| 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.020496 |
| 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | -0.011519 |
| 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.023926 |
| 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | -0.014493 |
| 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.023874 |
| 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | 0.013636 |
| 4 1 1 2 | 11 38 2 1 | 27 162 | (+) 76369 | -0.007058 |
| 4 1 1 2 | 7 44 4 1 | 55 168 | (+) 77153 | 0.009110 |
| 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | 0.013632 |
| 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | 0.009122 |
| 3 1 2 2 | 5 47 1 1 | 69 171 | (+) 77545 | 0.009540 |
| 3 1 2 2 | 19 50 1 1 | 83 174 | (+) 77937 | 0.007279 |
| 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.011766 |
| 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | 0.006308 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.021379 |
| 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.011777 |
| 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | 0.015180 |
| 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.009255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9355
Printed all single excitations greater than 0.197517
Printed all double excitations greater than 0.006283
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1192 %
Double Excitation Contribution (+/-): 1.0145 % / 1.8662 %
||T1||/||T2|| : 5.8063
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 | | 0.827070 |
| 3 1 | 2 4 | 95 | | -0.472782 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.007527 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.007886 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.010297 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.007423 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.009972 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.012316 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (+) 26734 | -0.007339 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.011378 |
| 3 1 1 1 | 17 25 3 3 | 79 137 | (+) 26735 | 0.007565 |
| 3 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.007739 |
| 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.009086 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.009489 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.027885 |
| 3 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.012778 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.027537 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.014324 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.016750 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.025466 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.023510 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.027396 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.024842 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.028545 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.028313 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.030626 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.013982 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.015090 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.008257 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.008132 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.017493 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.018369 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.010571 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.011079 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.011043 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.012342 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.008198 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.007750 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.007421 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.008245 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.013435 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.014137 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.011463 |
| 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.008663 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.007597 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.013537 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.013178 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.015842 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.015253 |
| 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.009022 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.009783 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.013064 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.009231 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.013057 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.011933 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.016170 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.014605 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.015410 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.008554 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.009106 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009820 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.009872 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.021692 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.013723 |
| 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.015293 |
| 4 1 2 1 | 9 25 1 3 | 133 137 | (-) 26789 | 0.007598 |
| 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.007451 |
| 4 1 2 1 | 11 25 1 3 | 135 137 | (-) 26791 | 0.007979 |
| 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.007699 |
| 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | -0.012172 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.015240 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.025657 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.027254 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.028404 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.030404 |
| 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | 0.015106 |
| 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | -0.008188 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.018327 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.011064 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | 0.012323 |
| 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | 0.007760 |
| 1 1 3 1 | 44 25 1 3 | 184 137 | (-) 26840 | -0.008245 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.013925 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.023448 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.025076 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.025961 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.027812 |
| 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | 0.013842 |
| 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | -0.008279 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.017114 |
| 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | 0.010326 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | 0.010773 |
| 4 2 1 1 | 6 8 4 4 | 54 101 | (+) 68710 | 0.008073 |
| 4 2 1 1 | 7 8 4 4 | 55 101 | (+) 68711 | -0.007256 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.012159 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.011997 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.014429 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.013895 |
| 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | -0.008393 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.009148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.197098
Printed all double excitations greater than 0.006789
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4181 %
Double Excitation Contribution (+/-): 0.8185 % / 1.7634 %
||T1||/||T2|| : 6.1425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 142 | | 0.839155 |
| 1 3 | 4 1 | 144 | | -0.371368 |
| 1 3 | 7 1 | 147 | | -0.220277 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.033316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.197401
Printed all double excitations greater than 0.032137
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 74578
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 65
Start vector guessed from diagonal
... selected element no. 96
Start vector guessed from diagonal
... selected element no. 66
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3455317909 9.4023983186
2 0.3467287675 9.4349697101
3 0.4127850721 11.2324531922
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.917629567321271
@@ 4 2 -106.916432590672400
@@ 4 3 -106.850376286139507
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0055 %
Double Excitation Contribution : 6.9945 %
||T1||/||T2|| : 3.6465
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 | | 0.574138 |
| 2 3 | 2 1 | 97 | | -0.327120 |
| 3 2 | 1 1 | 65 | | 0.574114 |
| 3 2 | 2 1 | 66 | | -0.327108 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.013065 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.015757 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.012734 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.025300 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.040401 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.042286 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.043533 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.045140 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.022841 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.015252 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.027341 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.016025 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.015815 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013462 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.022724 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035993 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.037505 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.038279 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.040011 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.019619 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.012863 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.023967 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.014165 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.014441 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.011806 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.014559 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.022449 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.020857 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.024571 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.022638 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.013569 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.014575 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.010770 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.032719 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.015310 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.030734 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.024920 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.017020 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.016452 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | 0.015239 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.022722 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.035995 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.037508 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.038281 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.040011 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.019620 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.012863 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.023969 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.015308 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.015572 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.013001 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.014576 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | -0.010684 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.010769 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.032716 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.015310 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.030734 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.024919 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.017019 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.013423 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.020705 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.018444 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.022453 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.020009 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.012020 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.012845 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.013066 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.015758 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.012735 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.014166 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.014442 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.011807 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.025298 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.040403 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.042289 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.043535 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.045140 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.022841 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.015253 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.027343 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.013424 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.020705 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.018445 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.022453 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.020010 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.012021 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.016450 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | 0.015238 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.015308 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.015571 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.013000 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | -0.010684 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.016026 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.015817 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013463 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.012845 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.014560 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.022450 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.020857 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.024572 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.022640 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.013570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.192879
Printed all double excitations greater than 0.010579
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2008 %
Double Excitation Contribution : 6.7992 %
||T1||/||T2|| : 3.7024
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 | | 0.577150 |
| 2 3 | 2 1 | 97 | | -0.324166 |
| 3 2 | 1 1 | 65 | | -0.577115 |
| 3 2 | 2 1 | 66 | | 0.324146 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.013139 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.015847 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.012805 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.022478 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.039136 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.042035 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.043392 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.045320 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.022900 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.015343 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.027474 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.016106 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015897 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.013533 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.022478 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.035821 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.037564 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.038420 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.040337 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.019839 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.012981 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.024192 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.014315 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.014602 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | 0.011904 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.019676 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.019761 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.023665 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.022264 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.013335 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.014392 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.010841 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.032935 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.015408 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.030919 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.025067 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.017124 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.016543 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | 0.015324 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.022482 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.035823 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.037566 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.038422 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.040340 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.019840 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.012982 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.024193 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.015162 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.015423 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.012877 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.014393 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.010758 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.010840 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.032934 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | -0.015407 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.030917 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.025065 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.017123 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.012744 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.019676 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.018079 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.021854 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.019985 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.012064 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.012838 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.013139 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.015847 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.012806 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.014315 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.014603 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.011905 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.022482 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.039138 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.042037 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.043394 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.045324 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.022902 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.015344 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.027476 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.012744 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.019678 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.018081 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.021855 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.019986 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.012064 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | 0.016543 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | -0.015323 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.015160 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.015422 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.012876 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | -0.010759 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.016107 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.015897 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013534 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.012838 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.019678 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.019763 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.023667 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.022264 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.013335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.193081
Printed all double excitations greater than 0.010430
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7708 %
Double Excitation Contribution : 7.2292 %
||T1||/||T2|| : 3.5823
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 | | 0.341139 |
| 2 3 | 2 1 | 97 | | 0.553223 |
| 3 2 | 1 1 | 65 | | 0.341429 |
| 3 2 | 2 1 | 66 | | 0.553688 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.016776 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.023753 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.028425 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.026164 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.029644 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.013357 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.017257 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.014904 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.020407 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.025229 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.022300 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.026290 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.011259 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.015114 |
| 4 1 1 1 | 14 37 4 3 | 62 149 | 57126 | -0.012390 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.015286 |
| 4 1 1 1 | 6 38 1 3 | 6 150 | 57196 | -0.016145 |
| 4 1 1 1 | 14 38 1 3 | 14 150 | 57204 | 0.014298 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.020492 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.040228 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.038612 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.042988 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.041962 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.022956 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.013837 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.026104 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | -0.015222 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.015028 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.012646 |
| 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.012453 |
| 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | 0.013578 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.022609 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.010883 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.020065 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.015966 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.011847 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.014893 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.020390 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.025207 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.022280 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.026268 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.011250 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.015101 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.030042 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.013740 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.028806 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.023653 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.015274 |
| 4 1 1 1 | 4 52 4 4 | 52 220 | 66062 | -0.016132 |
| 4 1 1 1 | 12 52 4 4 | 60 220 | 66070 | 0.014285 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.026082 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | -0.015210 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.015015 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.012634 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.022629 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.010892 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.020082 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.015979 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.011856 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | 0.015035 |
| 3 1 2 1 | 14 37 1 3 | 78 149 | 57142 | -0.012046 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.018067 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.036287 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.033924 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.038473 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.036974 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.020163 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.011496 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.022990 |
| 3 1 2 1 | 20 38 1 3 | 84 150 | 57274 | -0.013426 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | -0.013659 |
| 3 1 2 1 | 24 38 1 3 | 88 150 | 57278 | -0.011068 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.016765 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.023731 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.028400 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.026140 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.029619 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.013346 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.017243 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.018049 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.036261 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.033900 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.038441 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.036938 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.020144 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.011486 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.030064 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | 0.013752 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.028834 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.023674 |
| 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.013081 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | 0.014065 |
| 2 1 3 1 | 13 51 1 4 | 108 219 | 65992 | -0.012380 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | 0.015022 |
| 2 1 3 1 | 29 51 1 4 | 124 219 | 66008 | -0.012035 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.022971 |
| 2 1 3 1 | 4 52 1 4 | 99 220 | 66109 | -0.013415 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | -0.013647 |
| 2 1 3 1 | 8 52 1 4 | 103 220 | 66113 | -0.011058 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.020468 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.040201 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.038584 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.042953 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.041922 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.022934 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.013825 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.012442 |
| 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | 0.013566 |
| 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.013073 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | 0.014053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.192635
Printed all double excitations greater than 0.010755
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 149030
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 65
Start vector guessed from diagonal
... selected element no. 96
Start vector guessed from diagonal
... selected element no. 66
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3435720526 9.3490711264
2 0.3464511032 9.4274140786
3 0.4114866907 11.1971224368
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.919589305632783
@@ 4 2 -106.916710255027624
@@ 4 3 -106.851674667549517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5851 %
Double Excitation Contribution (+/-): 0.7225 % / 1.6924 %
||T1||/||T2|| : 6.3568
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 | | 0.576267 |
| 2 3 | 2 1 | 97 | | -0.344342 |
| 3 2 | 1 1 | 65 | | 0.576288 |
| 3 2 | 2 1 | 66 | | -0.344357 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.006538 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (+) 56846 | 0.006803 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007889 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | 0.006376 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.010966 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019221 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.020767 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.021522 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.022575 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.011457 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.007644 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013717 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.008053 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007955 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006754 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.009677 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.011066 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017018 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.015667 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.018375 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.016467 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018895 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.018697 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.020007 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.009119 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.009843 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.006444 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.011371 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.012025 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (+) 56988 | -0.006790 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.007119 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | -0.007071 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.007264 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.009922 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.010333 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.012243 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.011857 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.007102 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007671 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.015011 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.016347 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.007133 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.007651 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.014354 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.015370 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.011729 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.012468 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.007857 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.008510 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | (+) 65776 | -0.007827 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | 0.008238 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | (+) 65784 | 0.007209 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | (-) 65784 | -0.007626 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.009676 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017017 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.018375 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.018894 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.020006 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.009842 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.006444 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.012025 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.007350 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.008015 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.007581 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.008149 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006403 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.006806 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.007671 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.015011 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.016346 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.007133 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.007651 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.014355 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.015372 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.011730 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.012468 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.007858 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.008510 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.008998 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.006286 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.009062 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008175 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.011125 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.009945 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.010472 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.006290 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006630 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.006760 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.006538 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (+) 65712 | 0.006803 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007889 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | 0.006375 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | 0.007119 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.007264 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.010963 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.019221 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.020767 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.021521 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.022573 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.011456 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.007644 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013717 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.011066 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.008998 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.009062 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.011125 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.010472 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.006290 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | (+) 56910 | -0.007827 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | 0.008238 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | (+) 56918 | 0.007209 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | (-) 56918 | -0.007627 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.007350 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.008015 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.007582 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.008149 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.006404 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.006807 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.008052 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007955 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006754 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.006759 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.009922 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.010333 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.012243 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.011856 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.007102 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.015667 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.006286 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.016467 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008175 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.018696 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.009945 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.009118 |
| 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | 0.007071 |
| 3 2 2 2 | 19 21 1 1 | 83 245 | (+) 69243 | 0.006790 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.011370 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.197570
Printed all double excitations greater than 0.006216
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4610 %
Double Excitation Contribution (+/-): 0.7548 % / 1.7843 %
||T1||/||T2|| : 6.1956
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 | | -0.589168 |
| 2 3 | 2 1 | 97 | | 0.332499 |
| 3 2 | 1 1 | 65 | | 0.589203 |
| 3 2 | 2 1 | 66 | | -0.332517 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.006705 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (+) 56846 | 0.006973 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.008087 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | 0.006535 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.012792 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.020544 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.021624 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.022306 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.023219 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.011779 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.007851 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.014079 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.008261 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008158 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006925 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.010146 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.011753 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017704 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.016457 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.018992 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.017226 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.019445 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.019469 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.020494 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.009429 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.010033 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.006603 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.011736 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.012289 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (+) 56988 | -0.007004 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.007265 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | -0.007294 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.007407 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.007103 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.010970 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.010498 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.012277 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.011584 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.006970 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007462 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.015429 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.016803 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | -0.007333 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | 0.007862 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.014732 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.015777 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.012034 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.012791 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.008071 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.008737 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | (+) 65776 | 0.008021 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | -0.008442 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | (+) 65784 | -0.007391 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | (-) 65784 | 0.007820 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.010148 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017703 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.018990 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.019443 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.020494 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.010033 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.006602 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.012288 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.007120 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.007774 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.007350 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.007908 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.006602 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.007462 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.015431 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.016805 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.007333 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.007862 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.014733 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.015778 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.012034 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.012792 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.008071 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.008738 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009204 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.008907 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008363 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.011059 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.009978 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.010080 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006576 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.006500 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.006705 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (+) 65712 | -0.006972 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.008087 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | -0.006535 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | -0.007264 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.007406 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.012794 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.020543 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.021622 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.022304 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.023218 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.011779 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.007851 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.014078 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.011752 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.009204 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.008906 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.011058 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.010080 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | (+) 56910 | -0.008021 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | 0.008443 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | (+) 56918 | 0.007392 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | (-) 56918 | -0.007820 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.007121 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.007775 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.007350 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.007908 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.006602 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.008260 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008157 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.006925 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.006500 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.007103 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.010969 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.010497 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.012275 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.011583 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.006970 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.016455 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.017224 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008362 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.019468 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.009978 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.009429 |
| 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | -0.007293 |
| 3 2 2 2 | 19 21 1 1 | 83 245 | (+) 69243 | -0.007004 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.011735 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.197445
Printed all double excitations greater than 0.006374
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3299 %
Double Excitation Contribution (+/-): 0.8373 % / 1.8328 %
||T1||/||T2|| : 6.0376
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 | | 0.367554 |
| 2 3 | 2 1 | 97 | | 0.552659 |
| 2 3 | 4 1 | 99 | | 0.197992 |
| 3 2 | 1 1 | 65 | | 0.367677 |
| 3 2 | 2 1 | 66 | | 0.552850 |
| 3 2 | 4 1 | 68 | | 0.198034 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.007969 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.014453 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.015225 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.014663 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.015946 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.007255 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.009285 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.006967 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.019999 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.012671 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.012391 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.013506 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.013632 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.012601 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.013088 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.014140 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007398 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.008134 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.006957 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.007622 |
| 4 1 1 1 | 6 38 1 3 | 6 150 | (+) 57196 | -0.007607 |
| 4 1 1 1 | 6 38 1 3 | 6 150 | (-) 57196 | 0.008024 |
| 4 1 1 1 | 14 38 1 3 | 14 150 | (+) 57204 | 0.006714 |
| 4 1 1 1 | 14 38 1 3 | 14 150 | (-) 57204 | -0.007118 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.011802 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.017236 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.019246 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.020341 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.020892 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.011319 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.006895 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.012983 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | 0.007647 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.007558 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.011156 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.012142 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.010090 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.010811 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.008089 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.008600 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.006967 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.012668 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.013502 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.012596 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.014136 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.008133 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.013759 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.014935 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | -0.006850 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.013344 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.014309 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.011037 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.011773 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.006953 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.007619 |
| 4 1 1 1 | 4 52 4 4 | 52 220 | (+) 66062 | -0.007604 |
| 4 1 1 1 | 4 52 4 4 | 52 220 | (-) 66062 | 0.008021 |
| 4 1 1 1 | 12 52 4 4 | 60 220 | (+) 66070 | 0.006712 |
| 4 1 1 1 | 12 52 4 4 | 60 220 | (-) 66070 | -0.007116 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.012977 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | 0.007644 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.007555 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.011160 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.012146 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.010093 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.010815 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.008091 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.008602 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | (-) 57132 | -0.007479 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.010590 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.015262 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.015834 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.016907 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.012697 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.018086 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.017310 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.018405 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.008892 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.009928 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.010829 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.011428 |
| 3 1 2 1 | 20 38 1 3 | 84 150 | (+) 57274 | -0.006544 |
| 3 1 2 1 | 20 38 1 3 | 84 150 | (-) 57274 | 0.006750 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | (+) 57276 | -0.006814 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | (-) 57276 | 0.006873 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.007969 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.014452 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.015220 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.014656 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.015941 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.007253 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.009283 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.019987 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.010579 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.015255 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.016903 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.018083 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.018397 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.009924 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.013762 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.014938 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | -0.006852 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.013349 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.014315 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.011042 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.011779 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | (-) 65998 | -0.007477 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.011423 |
| 2 1 3 1 | 4 52 1 4 | 99 220 | (-) 66109 | 0.006747 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | (-) 66111 | 0.006871 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.011790 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.017226 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.019241 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.020337 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.020884 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.011314 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.006892 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.012386 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.015831 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.013626 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.012695 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.013084 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.017302 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.008887 |
| 4 2 1 2 | 10 26 2 1 | 26 250 | (+) 69816 | 0.006812 |
| 3 2 2 2 | 20 21 1 1 | 84 245 | (+) 69244 | 0.006542 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007396 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.010824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.197312
Printed all double excitations greater than 0.006536
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 : -107.2631613582084356
Iter. 1: Coupled cluster CCSD energy : -107.2566795276810296
Iter. 2: Coupled cluster CCSD energy : -107.2601680996793476
Iter. 3: Coupled cluster CCSD energy : -107.2617234853664314
Iter. 4: Coupled cluster CCSD energy : -107.2616162265486963
Iter. 5: Coupled cluster CCSD energy : -107.2615822646308885
Iter. 6: Coupled cluster CCSD energy : -107.2615748772116859
Iter. 7: Coupled cluster CCSD energy : -107.2615696766764728
Iter. 8: Coupled cluster CCSD energy : -107.2615675469325254
Iter. 9: Coupled cluster CCSD energy : -107.2615680830631533
Iter. 10: Coupled cluster CCSD energy : -107.2615680577492014
Iter. 11: Coupled cluster CCSD energy : -107.2615681178673839
Iter. 12: Coupled cluster CCSD energy : -107.2615681595040940
Iter. 13: Coupled cluster CCSD energy : -107.2615681502011284
CCSD energy converged to within 0.10D-07 is -107.261568150201
Final 2-norm of the CC vector function: 6.87572036D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.8899035376
Total RSTAR energy: -107.2631613582
Total CCSD energy: -107.2615681502
+--------------------------------------------+
! 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 0.2826778246 7.6920548939
2 0.3651423319 9.9360282858
3 0.3727677782 10.1435272331
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.978890325562674
@@ 1 2 -106.896425818259914
@@ 1 3 -106.888800372022573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5266 %
Double Excitation Contribution : 4.4734 %
||T1||/||T2|| : 4.6211
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 | | 0.755575 |
| 1 1 | 3 4 | 171 | | 0.504625 |
| 1 1 | 6 4 | 174 | | -0.214871 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 18 1 4 3 | 186 113 | 17318 | -0.009058 |
| 1 1 1 1 | 24 1 4 3 | 192 113 | 18449 | -0.008808 |
| 1 1 1 1 | 28 1 4 3 | 196 113 | 19223 | 0.010101 |
| 1 1 1 1 | 30 1 4 3 | 198 113 | 19616 | -0.010937 |
| 1 1 1 1 | 1 4 4 3 | 169 116 | 14312 | 0.009568 |
| 1 1 1 1 | 1 7 4 3 | 169 119 | 14315 | 0.010891 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | 14316 | -0.015410 |
| 1 1 1 1 | 3 8 4 3 | 171 120 | 14655 | -0.010389 |
| 1 1 1 1 | 1 13 4 3 | 169 125 | 14321 | -0.010710 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | 14322 | 0.019044 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | 14661 | 0.012861 |
| 1 1 1 1 | 1 15 4 3 | 169 127 | 14323 | -0.009700 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | 14332 | -0.017821 |
| 1 1 1 1 | 3 24 4 3 | 171 136 | 14671 | -0.011736 |
| 1 1 1 1 | 1 25 4 3 | 169 137 | 14333 | 0.009734 |
| 1 1 1 1 | 1 31 4 3 | 169 143 | 14339 | 0.012418 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.009383 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | 15220 | -0.008786 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.031001 |
| 1 1 1 1 | 10 1 4 4 | 178 169 | 15922 | 0.015434 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.036838 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | 17005 | -0.032034 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | 17374 | 0.019999 |
| 1 1 1 1 | 22 1 4 4 | 190 169 | 18124 | -0.024271 |
| 1 1 1 1 | 23 1 4 4 | 191 169 | 18314 | -0.012209 |
| 1 1 1 1 | 24 1 4 4 | 192 169 | 18505 | -0.012265 |
| 1 1 1 1 | 25 1 4 4 | 193 169 | 18697 | -0.013713 |
| 1 1 1 1 | 26 1 4 4 | 194 169 | 18890 | 0.010087 |
| 1 1 1 1 | 28 1 4 4 | 196 169 | 19279 | 0.013984 |
| 1 1 1 1 | 30 1 4 4 | 198 169 | 19672 | 0.019977 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.008653 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.008812 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.020032 |
| 1 1 1 1 | 10 3 4 4 | 178 171 | 15924 | 0.009522 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | 16461 | -0.024180 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | 17007 | -0.021376 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | 17376 | 0.012190 |
| 1 1 1 1 | 22 3 4 4 | 190 171 | 18126 | -0.016874 |
| 1 1 1 1 | 23 3 4 4 | 191 171 | 18316 | -0.008468 |
| 1 1 1 1 | 25 3 4 4 | 193 171 | 18699 | -0.010147 |
| 1 1 1 1 | 28 3 4 4 | 196 171 | 19281 | 0.010205 |
| 1 1 1 1 | 30 3 4 4 | 198 171 | 19674 | 0.012928 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | 16464 | 0.009366 |
| 1 1 1 1 | 16 6 4 4 | 184 174 | 17010 | 0.009075 |
| 2 1 2 1 | 16 1 1 3 | 240 113 | 28793 | 0.010319 |
| 2 1 2 1 | 17 1 1 3 | 241 113 | 29033 | 0.009824 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | 25369 | -0.014783 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | 25594 | 0.027518 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.029660 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | 0.035777 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.039647 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | 26965 | -0.023244 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | 27197 | 0.009874 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | 27430 | -0.027687 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | 28135 | -0.017274 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | 28610 | -0.019796 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | 29089 | -0.011263 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | 29330 | 0.013933 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | -0.009526 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | 25371 | -0.009724 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | 25596 | 0.018541 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | 25822 | -0.019107 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | 26049 | 0.024774 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | 26736 | -0.025689 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | 26967 | -0.016870 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | 27432 | -0.018566 |
| 2 1 2 1 | 13 3 1 4 | 237 171 | 28137 | -0.011614 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | 28612 | -0.013360 |
| 2 1 2 1 | 18 3 1 4 | 242 171 | 29332 | 0.009436 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | 26052 | -0.011777 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | 26739 | 0.010121 |
| 2 1 2 1 | 8 6 1 4 | 232 174 | 26970 | 0.008942 |
| 3 1 3 1 | 16 1 1 3 | 271 113 | 36698 | 0.010319 |
| 3 1 3 1 | 17 1 1 3 | 272 113 | 36969 | 0.009824 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | 32809 | -0.014783 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | 33065 | 0.027518 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.029660 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | 0.035777 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.039647 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | 34622 | -0.023244 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | 34885 | 0.009874 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | 35149 | -0.027687 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | 35947 | -0.017274 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | 36484 | -0.019796 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | 37025 | -0.011263 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | 37297 | 0.013933 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | -0.009526 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | 32811 | -0.009724 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | 33067 | 0.018541 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | 33324 | -0.019107 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | 33582 | 0.024774 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | 34362 | -0.025689 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | 34624 | -0.016870 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | 35151 | -0.018566 |
| 3 1 3 1 | 13 3 1 4 | 268 171 | 35949 | -0.011614 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | 36486 | -0.013360 |
| 3 1 3 1 | 18 3 1 4 | 273 171 | 37299 | 0.009436 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | 33585 | -0.011777 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | 34365 | 0.010121 |
| 3 1 3 1 | 8 6 1 4 | 263 174 | 34627 | 0.008942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.195475
Printed all double excitations greater than 0.008460
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6068 %
Double Excitation Contribution : 4.3932 %
||T1||/||T2|| : 4.6650
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 | | -0.806368 |
| 1 1 | 4 4 | 172 | | 0.375069 |
| 1 1 | 7 4 | 175 | | 0.242787 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | 0.044051 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | 0.044051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9240
Printed all single excitations greater than 0.195558
Printed all double excitations greater than 0.041920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5871 %
Double Excitation Contribution : 4.4129 %
||T1||/||T2|| : 4.6541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | 0.540731 |
| 2 2 | 2 1 | 226 | | -0.371705 |
| 3 3 | 1 1 | 256 | | -0.540731 |
| 3 3 | 2 1 | 257 | | 0.371705 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | -0.010228 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | 0.012588 |
| 2 1 2 1 | 2 14 1 3 | 226 126 | 25551 | -0.008595 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | -0.010158 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | 0.018116 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | 25600 | -0.011329 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | 25378 | 0.009603 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | -0.020081 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | 25606 | 0.012993 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.017262 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | 0.011424 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.012347 |
| 2 1 2 1 | 1 22 1 4 | 225 190 | 25390 | -0.011710 |
| 2 1 2 1 | 2 22 1 4 | 226 190 | 25615 | 0.008458 |
| 2 1 2 1 | 1 30 1 4 | 225 198 | 25398 | 0.011543 |
| 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | 0.010228 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | -0.012588 |
| 3 1 3 1 | 2 14 1 3 | 257 126 | 33022 | 0.008595 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | 0.010158 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | -0.018116 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | 33071 | 0.011329 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | 32818 | -0.009603 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | 0.020081 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | 33077 | -0.012993 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.017262 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | -0.011424 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.012347 |
| 3 1 3 1 | 1 22 1 4 | 256 190 | 32830 | 0.011710 |
| 3 1 3 1 | 2 22 1 4 | 257 190 | 33086 | -0.008458 |
| 3 1 3 1 | 1 30 1 4 | 256 198 | 32838 | -0.011543 |
| 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.013302 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.033451 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.030896 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.034312 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | -0.036530 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | 27021 | -0.020233 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | 0.012044 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.024842 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | -0.015000 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.015001 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.012625 |
| 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.017210 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | 0.024687 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | -0.029096 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | 0.025202 |
| 2 2 2 2 | 8 2 1 1 | 232 226 | 27022 | 0.016177 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | 0.017246 |
| 2 2 2 2 | 13 2 1 1 | 237 226 | 28192 | 0.010289 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | 0.010187 |
| 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | 0.014109 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | -0.012103 |
| 2 2 2 2 | 4 4 1 1 | 228 228 | 26106 | -0.009191 |
| 2 2 2 2 | 7 4 1 1 | 231 228 | 26793 | 0.009343 |
| 2 2 2 2 | 8 4 1 1 | 232 228 | 27024 | 0.008934 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | 0.012114 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | -0.018972 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.021756 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | -0.027413 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | 34678 | -0.014353 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | 0.009291 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.018696 |
| 3 2 3 2 | 13 1 1 1 | 268 225 | 36003 | -0.011371 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.011708 |
| 3 2 3 2 | 17 1 1 1 | 272 225 | 37081 | -0.009591 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | -0.012114 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | 0.009378 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | -0.012539 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | 0.017385 |
| 3 2 3 2 | 8 2 1 1 | 263 226 | 34679 | 0.010355 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | 0.012621 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.018972 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | -0.009378 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | -0.021756 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | 0.012539 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | 0.027413 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | -0.017385 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | 32872 | 0.014353 |
| 3 2 3 2 | 2 8 1 1 | 257 232 | 33128 | -0.010355 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | -0.009291 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | 0.018696 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | -0.012621 |
| 3 2 3 2 | 1 13 1 1 | 256 237 | 32877 | 0.011371 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | 0.011708 |
| 3 2 3 2 | 1 17 1 1 | 256 241 | 32881 | 0.009591 |
| 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | 0.013302 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | -0.033451 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.030896 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | -0.034312 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | 0.036530 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | 34709 | 0.020233 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | -0.012044 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | 0.024842 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.015000 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | 0.015001 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | 0.012625 |
| 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | 0.017210 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | -0.024687 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | 0.029096 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | -0.025202 |
| 3 3 3 3 | 8 2 1 1 | 263 257 | 34710 | -0.016177 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | -0.017246 |
| 3 3 3 3 | 13 2 1 1 | 268 257 | 36035 | -0.010289 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | -0.010187 |
| 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | -0.014109 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | 0.012103 |
| 3 3 3 3 | 4 4 1 1 | 259 259 | 33670 | 0.009191 |
| 3 3 3 3 | 7 4 1 1 | 262 259 | 34450 | -0.009343 |
| 3 3 3 3 | 8 4 1 1 | 263 259 | 34712 | -0.008934 |
| 1 2 2 1 | 29 1 1 3 | 153 63 | 52732 | 0.010036 |
| 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | -0.010111 |
| 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | 0.010111 |
| 1 3 3 1 | 29 1 1 3 | 169 63 | 74606 | 0.010036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.195537
Printed all double excitations greater than 0.008403
--------------------------
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 0.2805809749 7.6349967112
2 0.3597134932 9.7883020678
3 0.3633545400 9.8873799931
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.980987175257169
@@ 1 2 -106.901854657043245
@@ 1 3 -106.898213610175574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3972 %
Double Excitation Contribution (+/-): 0.4790 % / 1.1238 %
||T1||/||T2|| : 7.8353
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 | | 0.758221 |
| 1 1 | 3 4 | 171 | | 0.512028 |
| 1 1 | 6 4 | 174 | | -0.217081 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.006541 |
| 1 1 1 1 | 25 1 4 3 | 193 113 | (+) 18641 | -0.005271 |
| 1 1 1 1 | 28 1 4 3 | 196 113 | (+) 19223 | 0.005356 |
| 1 1 1 1 | 28 1 4 3 | 196 113 | (-) 19223 | 0.005079 |
| 1 1 1 1 | 30 1 4 3 | 198 113 | (-) 19616 | -0.005504 |
| 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.005188 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.007615 |
| 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | 0.005132 |
| 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.005308 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.009501 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | -0.006459 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.008908 |
| 1 1 1 1 | 3 24 4 3 | 171 136 | (-) 14671 | 0.005918 |
| 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | -0.006214 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.005840 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.014588 |
| 1 1 1 1 | 10 1 4 4 | 178 169 | (-) 15922 | 0.008073 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.018192 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.015934 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.010074 |
| 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.012104 |
| 1 1 1 1 | 23 1 4 4 | 191 169 | (-) 18314 | -0.006106 |
| 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | -0.006153 |
| 1 1 1 1 | 25 1 4 4 | 193 169 | (-) 18697 | -0.006822 |
| 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | 0.007041 |
| 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | 0.010026 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.009360 |
| 1 1 1 1 | 10 3 4 4 | 178 171 | (-) 15924 | 0.005138 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.011967 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.010647 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.006234 |
| 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | -0.008463 |
| 1 1 1 1 | 28 3 4 4 | 196 171 | (-) 19281 | 0.005205 |
| 1 1 1 1 | 30 3 4 4 | 198 171 | (-) 19674 | 0.006568 |
| 2 1 2 1 | 16 1 1 3 | 240 113 | (-) 28793 | 0.005180 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.006067 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.007556 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.011274 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.014053 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.012453 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.014953 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.014773 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.018164 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.016259 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.019948 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.009697 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.011740 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.011450 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.013921 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.007095 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.008684 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.007579 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.009948 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | -0.005230 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | -0.005658 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | (+) 29330 | 0.005215 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | 0.007000 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.005169 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.005072 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.007304 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.009655 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.007879 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.009769 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.010051 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.012785 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.010418 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.013094 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | -0.007122 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.008631 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.007701 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.009448 |
| 2 1 2 1 | 13 3 1 4 | 237 171 | (-) 28137 | -0.005909 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | (+) 28612 | -0.005169 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.006794 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.005982 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | 0.005131 |
| 3 1 3 1 | 16 1 1 3 | 271 113 | (-) 36698 | 0.005180 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.006067 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.007556 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.011274 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.014053 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.012453 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.014953 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.014773 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.018164 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.016259 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.019948 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.009697 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.011740 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.011450 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.013921 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.007095 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.008684 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.007579 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.009948 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | -0.005230 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | -0.005658 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | (+) 37297 | 0.005215 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | 0.007000 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.005169 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.005072 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.007304 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.009655 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.007879 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.009769 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.010051 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.012785 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.010418 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.013094 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | -0.007122 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.008631 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.007701 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.009448 |
| 3 1 3 1 | 13 3 1 4 | 268 171 | (-) 35949 | -0.005909 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | (+) 36486 | -0.005169 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.006794 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.005982 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | 0.005131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.198391
Printed all double excitations greater than 0.005064
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5637 %
Double Excitation Contribution (+/-): 0.4897 % / 0.9466 %
||T1||/||T2|| : 8.2840
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 | | -0.642039 |
| 1 1 | 4 4 | 172 | | 0.307427 |
| 1 1 | 7 4 | 175 | | 0.242104 |
| 2 2 | 1 1 | 225 | | -0.295301 |
| 2 2 | 2 1 | 226 | | 0.232567 |
| 3 3 | 1 1 | 256 | | -0.295301 |
| 3 3 | 2 1 | 257 | | 0.232567 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 2 4 3 | 182 114 | (+) 16585 | 0.005459 |
| 1 1 1 1 | 2 8 4 3 | 170 120 | (-) 14485 | -0.006233 |
| 1 1 1 1 | 2 13 4 3 | 170 125 | (-) 14490 | -0.004942 |
| 1 1 1 1 | 2 14 4 3 | 170 126 | (-) 14491 | 0.007820 |
| 1 1 1 1 | 2 24 4 3 | 170 136 | (-) 14501 | -0.007734 |
| 1 1 1 1 | 2 31 4 3 | 170 143 | (-) 14508 | 0.005425 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.012218 |
| 1 1 1 1 | 10 2 4 4 | 178 170 | (-) 15923 | -0.007462 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.015866 |
| 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | 0.013671 |
| 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | -0.009957 |
| 1 1 1 1 | 22 2 4 4 | 190 170 | (-) 18125 | 0.009500 |
| 1 1 1 1 | 24 2 4 4 | 192 170 | (-) 18506 | 0.005766 |
| 1 1 1 1 | 28 2 4 4 | 196 170 | (-) 19280 | -0.004920 |
| 1 1 1 1 | 30 2 4 4 | 198 170 | (-) 19673 | -0.009018 |
| 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.005726 |
| 1 1 1 1 | 13 4 4 4 | 181 172 | (-) 16462 | -0.007345 |
| 1 1 1 1 | 16 4 4 4 | 184 172 | (-) 17008 | -0.006358 |
| 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | -0.005075 |
| 1 1 1 1 | 16 7 4 4 | 184 175 | (-) 17011 | -0.004886 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (+) 25370 | 0.006488 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | 0.004806 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | -0.010343 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | -0.010017 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.011468 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.012637 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | -0.011808 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | -0.013303 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.014666 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.017436 |
| 2 1 2 1 | 8 2 1 4 | 232 170 | (+) 26966 | 0.006653 |
| 2 1 2 1 | 8 2 1 4 | 232 170 | (-) 26966 | 0.008053 |
| 2 1 2 1 | 9 2 1 4 | 233 170 | (+) 27198 | -0.005030 |
| 2 1 2 1 | 9 2 1 4 | 233 170 | (-) 27198 | -0.005586 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | (+) 27431 | 0.009598 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | (-) 27431 | 0.011570 |
| 2 1 2 1 | 13 2 1 4 | 237 170 | (+) 28136 | 0.005895 |
| 2 1 2 1 | 13 2 1 4 | 237 170 | (-) 28136 | 0.007174 |
| 2 1 2 1 | 15 2 1 4 | 239 170 | (+) 28611 | 0.006189 |
| 2 1 2 1 | 15 2 1 4 | 239 170 | (-) 28611 | 0.008148 |
| 2 1 2 1 | 17 2 1 4 | 241 170 | (+) 29090 | 0.004879 |
| 2 1 2 1 | 17 2 1 4 | 241 170 | (-) 29090 | 0.005210 |
| 2 1 2 1 | 18 2 1 4 | 242 170 | (-) 29331 | -0.005744 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | 0.005526 |
| 2 1 2 1 | 3 4 1 4 | 227 172 | (-) 25823 | -0.006075 |
| 2 1 2 1 | 4 4 1 4 | 228 172 | (+) 26050 | 0.005712 |
| 2 1 2 1 | 4 4 1 4 | 228 172 | (-) 26050 | 0.006978 |
| 2 1 2 1 | 7 4 1 4 | 231 172 | (+) 26737 | -0.006312 |
| 2 1 2 1 | 7 4 1 4 | 231 172 | (-) 26737 | -0.008253 |
| 2 1 2 1 | 10 4 1 4 | 234 172 | (-) 27433 | -0.005541 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.005737 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | 0.005914 |
| 2 1 2 1 | 3 7 1 4 | 227 175 | (+) 25826 | -0.005112 |
| 2 1 2 1 | 7 7 1 4 | 231 175 | (+) 26740 | -0.005611 |
| 2 1 2 1 | 7 7 1 4 | 231 175 | (-) 26740 | -0.006107 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | -0.005109 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (+) 32810 | 0.006488 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | 0.004806 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | -0.010343 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | -0.010017 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.011468 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.012637 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | -0.011808 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | -0.013303 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.014666 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.017436 |
| 3 1 3 1 | 8 2 1 4 | 263 170 | (+) 34623 | 0.006653 |
| 3 1 3 1 | 8 2 1 4 | 263 170 | (-) 34623 | 0.008053 |
| 3 1 3 1 | 9 2 1 4 | 264 170 | (+) 34886 | -0.005030 |
| 3 1 3 1 | 9 2 1 4 | 264 170 | (-) 34886 | -0.005586 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | (+) 35150 | 0.009598 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | (-) 35150 | 0.011570 |
| 3 1 3 1 | 13 2 1 4 | 268 170 | (+) 35948 | 0.005895 |
| 3 1 3 1 | 13 2 1 4 | 268 170 | (-) 35948 | 0.007174 |
| 3 1 3 1 | 15 2 1 4 | 270 170 | (+) 36485 | 0.006189 |
| 3 1 3 1 | 15 2 1 4 | 270 170 | (-) 36485 | 0.008148 |
| 3 1 3 1 | 17 2 1 4 | 272 170 | (+) 37026 | 0.004879 |
| 3 1 3 1 | 17 2 1 4 | 272 170 | (-) 37026 | 0.005210 |
| 3 1 3 1 | 18 2 1 4 | 273 170 | (-) 37298 | -0.005744 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.005526 |
| 3 1 3 1 | 3 4 1 4 | 258 172 | (-) 33325 | -0.006075 |
| 3 1 3 1 | 4 4 1 4 | 259 172 | (+) 33583 | 0.005712 |
| 3 1 3 1 | 4 4 1 4 | 259 172 | (-) 33583 | 0.006978 |
| 3 1 3 1 | 7 4 1 4 | 262 172 | (+) 34363 | -0.006312 |
| 3 1 3 1 | 7 4 1 4 | 262 172 | (-) 34363 | -0.008253 |
| 3 1 3 1 | 10 4 1 4 | 265 172 | (-) 35152 | -0.005541 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.005737 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | 0.005914 |
| 3 1 3 1 | 3 7 1 4 | 258 175 | (+) 33328 | -0.005112 |
| 3 1 3 1 | 7 7 1 4 | 262 175 | (+) 34366 | -0.005611 |
| 3 1 3 1 | 7 7 1 4 | 262 175 | (-) 34366 | -0.006107 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.005109 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.005953 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.007219 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.009260 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | 0.005076 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.006602 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.006598 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | -0.005039 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | 0.005167 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.006632 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.006138 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.004797 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.006516 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.005678 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.006769 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.007270 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.005030 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.006632 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | 0.007442 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.005545 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.006389 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.005318 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.005113 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.006138 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.004797 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.005545 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.006516 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.005678 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.006389 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.006769 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.007270 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.005318 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.005113 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.005030 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.005953 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.007219 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.009260 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | 0.005076 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.006602 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.006598 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.005039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9252
Printed all single excitations greater than 0.198559
Printed all double excitations greater than 0.004794
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6001 %
Double Excitation Contribution (+/-): 0.4434 % / 0.9565 %
||T1||/||T2|| : 8.3926
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 | | -0.476657 |
| 1 1 | 4 4 | 172 | | 0.238680 |
| 2 2 | 1 1 | 225 | | 0.405034 |
| 2 2 | 2 1 | 226 | | -0.321116 |
| 3 3 | 1 1 | 256 | | 0.405034 |
| 3 3 | 2 1 | 257 | | -0.321116 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 14 4 3 | 170 126 | (-) 14491 | 0.005871 |
| 1 1 1 1 | 2 24 4 3 | 170 136 | (-) 14501 | -0.005740 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.009199 |
| 1 1 1 1 | 10 2 4 4 | 178 170 | (-) 15923 | -0.005592 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.011828 |
| 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | 0.010207 |
| 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | -0.007440 |
| 1 1 1 1 | 22 2 4 4 | 190 170 | (-) 18125 | 0.007064 |
| 1 1 1 1 | 30 2 4 4 | 198 170 | (-) 19673 | -0.006781 |
| 1 1 1 1 | 13 4 4 4 | 181 172 | (-) 16462 | -0.005676 |
| 1 1 1 1 | 16 4 4 4 | 184 172 | (-) 17008 | -0.004959 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | 0.006603 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | -0.005786 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | -0.009573 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.007603 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.010602 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | -0.007963 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | -0.010599 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.010689 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.013321 |
| 2 1 2 1 | 8 2 1 4 | 232 170 | (-) 26966 | 0.006052 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | (+) 27431 | 0.007040 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | (-) 27431 | 0.008648 |
| 2 1 2 1 | 13 2 1 4 | 237 170 | (-) 28136 | 0.005331 |
| 2 1 2 1 | 15 2 1 4 | 239 170 | (-) 28611 | 0.006033 |
| 2 1 2 1 | 3 4 1 4 | 227 172 | (-) 25823 | -0.004921 |
| 2 1 2 1 | 4 4 1 4 | 228 172 | (-) 26050 | 0.005035 |
| 2 1 2 1 | 7 4 1 4 | 231 172 | (+) 26737 | -0.005051 |
| 2 1 2 1 | 7 4 1 4 | 231 172 | (-) 26737 | -0.006491 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.004954 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.008158 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.007182 |
| 2 1 2 1 | 3 7 1 4 | 227 175 | (-) 25826 | -0.005693 |
| 2 1 2 1 | 7 7 1 4 | 231 175 | (-) 26740 | -0.005082 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | -0.006579 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.007679 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | (+) 25606 | 0.004859 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | (-) 25606 | -0.005807 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.005539 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.006461 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.004903 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | 0.006603 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | -0.005786 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | -0.009573 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.007603 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.010602 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | -0.007963 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | -0.010599 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.010689 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.013321 |
| 3 1 3 1 | 8 2 1 4 | 263 170 | (-) 34623 | 0.006052 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | (+) 35150 | 0.007040 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | (-) 35150 | 0.008648 |
| 3 1 3 1 | 13 2 1 4 | 268 170 | (-) 35948 | 0.005331 |
| 3 1 3 1 | 15 2 1 4 | 270 170 | (-) 36485 | 0.006033 |
| 3 1 3 1 | 3 4 1 4 | 258 172 | (-) 33325 | -0.004921 |
| 3 1 3 1 | 4 4 1 4 | 259 172 | (-) 33583 | 0.005035 |
| 3 1 3 1 | 7 4 1 4 | 262 172 | (+) 34363 | -0.005051 |
| 3 1 3 1 | 7 4 1 4 | 262 172 | (-) 34363 | -0.006491 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.004954 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.008158 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | 0.007182 |
| 3 1 3 1 | 3 7 1 4 | 258 175 | (-) 33328 | -0.005693 |
| 3 1 3 1 | 7 7 1 4 | 262 175 | (-) 34366 | -0.005082 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | -0.006579 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.007679 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | (+) 33077 | 0.004859 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | (-) 33077 | -0.005807 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.005539 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.006461 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.004903 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.005126 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.008454 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.009906 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.012815 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | -0.006959 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.009097 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | -0.005559 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.005612 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.004794 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.006324 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.009349 |
| 2 2 2 2 | 8 2 1 1 | 232 226 | (-) 27022 | 0.005526 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.007043 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.007074 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.009098 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.008187 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.006805 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.008910 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.007800 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.009169 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.010054 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | (+) 34678 | -0.004833 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | (-) 34678 | -0.005271 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.005867 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.006927 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.009098 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.010248 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.007246 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.008757 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.004996 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.007156 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.007233 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.005332 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.008187 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.006805 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.007246 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.004822 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.008910 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.007800 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.008757 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.004996 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.006121 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.009169 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.010054 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.007156 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.007233 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | (+) 32872 | -0.004833 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | (-) 32872 | 0.005271 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.005867 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.006927 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.005332 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.005126 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.008454 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.009906 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.012815 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | -0.006959 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.009097 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | -0.005559 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.005612 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.004794 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.006324 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.009349 |
| 3 3 3 3 | 8 2 1 1 | 263 257 | (-) 34710 | 0.005526 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.007043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9089
Printed all single excitations greater than 0.198595
Printed all double excitations greater than 0.004733
*******************************************************************************
--------------------------
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 0.3046203643 8.2891417707
2 0.3529895387 9.6053339591
3 0.3862593005 10.5106502305
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.956947785916071
@@ 2 2 -106.908578611519985
@@ 2 3 -106.875308849703686
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4171 %
Double Excitation Contribution : 4.5829 %
||T1||/||T2|| : 4.5629
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 | | 0.761491 |
| 1 2 | 3 1 | 127 | | 0.498758 |
| 1 2 | 6 1 | 130 | | -0.207330 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.046227 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.049553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9361
Printed all single excitations greater than 0.195363
Printed all double excitations greater than 0.042816
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6063 %
Double Excitation Contribution : 4.3937 %
||T1||/||T2|| : 4.6648
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 | | 0.761321 |
| 2 1 | 2 4 | 95 | | -0.526856 |
| 2 1 | 3 4 | 96 | | 0.217033 |
| 2 1 | 4 4 | 97 | | -0.206316 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 36 3 2 | 82 92 | 17918 | -0.008819 |
| 2 1 1 1 | 26 36 3 2 | 88 92 | 17924 | -0.008928 |
| 2 1 1 1 | 30 36 3 2 | 92 92 | 17928 | 0.010457 |
| 2 1 1 1 | 1 36 4 2 | 94 92 | 17930 | -0.010786 |
| 2 1 1 1 | 27 25 2 3 | 58 137 | 26714 | 0.009318 |
| 2 1 1 1 | 30 25 2 3 | 61 137 | 26717 | 0.010967 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | 26718 | -0.015210 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | 26723 | -0.011286 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | 26724 | 0.018759 |
| 2 1 1 1 | 7 25 3 3 | 69 137 | 26725 | -0.009563 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | 26734 | -0.018030 |
| 2 1 1 1 | 17 25 3 3 | 79 137 | 26735 | 0.009014 |
| 2 1 1 1 | 23 25 3 3 | 85 137 | 26741 | 0.012585 |
| 2 1 1 1 | 19 25 4 3 | 112 137 | 26768 | -0.009100 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | 26772 | -0.011293 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.031486 |
| 2 1 1 1 | 27 25 4 3 | 120 137 | 26776 | 0.017015 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.037474 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | 26854 | -0.014987 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | 26855 | 0.027137 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.030701 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.034197 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.040739 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | 26861 | -0.021068 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | 26862 | 0.011342 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | 26863 | -0.027393 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | 26866 | -0.017014 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | 26868 | -0.019440 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | 26870 | -0.011604 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | 26871 | 0.013609 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.020296 |
| 2 1 1 1 | 14 27 1 3 | 14 139 | 27062 | -0.010818 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.024844 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | 27068 | 0.021558 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | 27070 | -0.013383 |
| 2 1 1 1 | 26 27 1 3 | 26 139 | 27074 | 0.016591 |
| 2 1 1 1 | 29 27 1 3 | 29 139 | 27077 | 0.009515 |
| 2 1 1 1 | 1 27 2 3 | 32 139 | 27080 | -0.009688 |
| 2 1 1 1 | 3 27 2 3 | 34 139 | 27082 | -0.013163 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | 27109 | 0.014105 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | 27110 | -0.022269 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | 27111 | 0.021811 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | 27112 | -0.026772 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | 27115 | 0.027856 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | 27116 | 0.016987 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | 27118 | 0.019271 |
| 2 1 1 1 | 11 27 3 3 | 73 139 | 27121 | 0.011934 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | 27123 | 0.013648 |
| 2 1 1 1 | 16 27 3 3 | 78 139 | 27126 | -0.009419 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | 27140 | 0.010231 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | 27141 | -0.019111 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | 27142 | 0.020175 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | 27143 | -0.024790 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | 27146 | 0.026792 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | 27147 | 0.016087 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | 27149 | 0.018639 |
| 2 1 1 1 | 11 27 4 3 | 104 139 | 27152 | 0.011593 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | 27154 | 0.013318 |
| 2 1 1 1 | 16 27 4 3 | 109 139 | 27157 | -0.009288 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.009199 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | 27351 | -0.010510 |
| 2 1 1 1 | 17 28 4 3 | 110 140 | 27354 | -0.008444 |
| 2 1 1 1 | 1 30 1 3 | 1 142 | 27637 | 0.008450 |
| 2 1 1 1 | 14 30 2 3 | 45 142 | 27681 | 0.008922 |
| 2 1 1 1 | 15 30 2 3 | 46 142 | 27682 | -0.011239 |
| 2 1 1 1 | 16 30 2 3 | 47 142 | 27683 | 0.008445 |
| 2 1 1 1 | 17 30 2 3 | 48 142 | 27684 | -0.012408 |
| 2 1 1 1 | 20 30 2 3 | 51 142 | 27687 | 0.009580 |
| 2 1 1 1 | 21 30 2 3 | 52 142 | 27688 | 0.008679 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | 27715 | -0.010120 |
| 2 1 1 1 | 20 30 3 3 | 82 142 | 27718 | 0.008670 |
| 1 1 2 1 | 12 36 1 2 | 136 92 | 17972 | 0.010535 |
| 1 1 2 1 | 13 36 1 2 | 137 92 | 17973 | 0.009690 |
| 1 1 2 1 | 43 36 1 2 | 167 92 | 18003 | 0.010527 |
| 1 1 2 1 | 44 36 1 2 | 168 92 | 18004 | 0.009673 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | 26782 | -0.032018 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | 26784 | 0.021820 |
| 1 1 2 1 | 8 25 1 3 | 132 137 | 26788 | -0.023224 |
| 1 1 2 1 | 9 25 1 3 | 133 137 | 26789 | -0.011730 |
| 1 1 2 1 | 10 25 1 3 | 134 137 | 26790 | -0.012969 |
| 1 1 2 1 | 11 25 1 3 | 135 137 | 26791 | -0.012215 |
| 1 1 2 1 | 12 25 1 3 | 136 137 | 26792 | 0.009373 |
| 1 1 2 1 | 14 25 1 3 | 138 137 | 26794 | 0.012679 |
| 1 1 2 1 | 16 25 1 3 | 140 137 | 26796 | 0.020423 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | 26823 | -0.017069 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | 26824 | 0.028888 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.031739 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | 0.035284 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.041505 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | 26830 | -0.021503 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | 26831 | 0.011316 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | 26832 | -0.027770 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | 26835 | -0.017229 |
| 1 1 2 1 | 28 26 1 3 | 152 138 | 27004 | 0.010469 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | 27010 | -0.012910 |
| 1 1 2 1 | 44 26 1 3 | 168 138 | 27020 | 0.012004 |
| 1 1 2 1 | 28 28 1 3 | 152 140 | 27396 | 0.010121 |
| 1 1 2 1 | 29 28 1 3 | 153 140 | 27397 | -0.010335 |
| 1 1 2 1 | 30 28 1 3 | 154 140 | 27398 | 0.009907 |
| 1 1 2 1 | 33 28 1 3 | 157 140 | 27401 | -0.012591 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | 26837 | -0.019675 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | 26839 | -0.011662 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | 26840 | 0.013700 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | 27428 | -0.008492 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | 27432 | -0.011320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.195557
Printed all double excitations greater than 0.008384
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6019 %
Double Excitation Contribution : 4.3981 %
||T1||/||T2|| : 4.6623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 126 | | 0.811851 |
| 1 2 | 4 1 | 128 | | -0.382141 |
| 1 2 | 7 1 | 131 | | -0.238442 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | -0.042030 |
| 2 1 1 1 | 17 16 4 4 | 110 184 | 35978 | 0.044029 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | -0.054466 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | -0.042827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9330
Printed all single excitations greater than 0.195552
Printed all double excitations greater than 0.041943
*******************************************************************************
--------------------------
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 0.3011271910 8.1940876916
2 0.3507406149 9.5441376306
3 0.3834522099 10.4342654095
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.960440959155719
@@ 2 2 -106.910827535281243
@@ 2 3 -106.878115940310835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5222 %
Double Excitation Contribution (+/-): 0.3681 % / 1.1097 %
||T1||/||T2|| : 8.1650
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 | | 0.757766 |
| 1 2 | 3 1 | 127 | | 0.505583 |
| 1 2 | 6 1 | 130 | | -0.212578 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 47 2 3 | 33 159 | (-) 31001 | 0.004998 |
| 2 1 1 1 | 30 48 4 3 | 123 160 | (-) 31287 | 0.004899 |
| 2 1 1 1 | 14 14 4 4 | 107 182 | (-) 35583 | -0.004994 |
| 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | 0.007239 |
| 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | -0.008998 |
| 2 1 1 1 | 22 14 4 4 | 115 182 | (-) 35591 | 0.005169 |
| 2 1 1 1 | 31 14 4 4 | 124 182 | (-) 35600 | 0.007105 |
| 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.008801 |
| 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.016393 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.018191 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.021695 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.024148 |
| 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | 0.014556 |
| 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | -0.007711 |
| 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | 0.017322 |
| 2 1 1 1 | 29 15 1 4 | 29 183 | (-) 35701 | 0.010580 |
| 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | 0.010689 |
| 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.008618 |
| 2 1 1 1 | 3 15 2 4 | 34 183 | (-) 35706 | -0.005947 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.006166 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.007628 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.011437 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.014135 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.012442 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.014922 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.014862 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.018153 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.015901 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.019248 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | -0.009595 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | 0.011650 |
| 2 1 1 1 | 25 15 2 4 | 56 183 | (-) 35728 | -0.005767 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | -0.010978 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | 0.013458 |
| 2 1 1 1 | 29 15 2 4 | 60 183 | (+) 35732 | -0.006679 |
| 2 1 1 1 | 29 15 2 4 | 60 183 | (-) 35732 | 0.008197 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (+) 35734 | -0.007049 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | 0.008472 |
| 2 1 1 1 | 2 15 3 4 | 64 183 | (+) 35736 | -0.005227 |
| 2 1 1 1 | 2 15 3 4 | 64 183 | (-) 35736 | 0.006509 |
| 2 1 1 1 | 3 15 3 4 | 65 183 | (-) 35737 | -0.005040 |
| 2 1 1 1 | 17 16 4 4 | 110 184 | (-) 35978 | -0.005023 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.006275 |
| 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | -0.006058 |
| 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | 0.005636 |
| 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | -0.010677 |
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.011679 |
| 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | -0.014544 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | 0.015604 |
| 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | 0.010237 |
| 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.011533 |
| 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | 0.007075 |
| 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.007186 |
| 2 1 1 1 | 17 18 1 4 | 17 186 | (-) 36277 | 0.005502 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | 0.005056 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | 0.007327 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | -0.009598 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.007755 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.009623 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | 0.010016 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | -0.012650 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | -0.010036 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | 0.012462 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | -0.007012 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | 0.008514 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.007308 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.009047 |
| 2 1 1 1 | 13 18 2 4 | 44 186 | (-) 36304 | 0.005531 |
| 2 1 1 1 | 15 18 2 4 | 46 186 | (-) 36306 | 0.005744 |
| 2 1 1 1 | 4 19 4 4 | 97 187 | (-) 36553 | -0.005166 |
| 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | 0.006169 |
| 2 1 1 1 | 19 22 3 4 | 81 190 | (-) 37125 | -0.006041 |
| 2 1 1 1 | 20 22 3 4 | 82 190 | (-) 37126 | -0.004963 |
| 2 1 1 1 | 22 22 3 4 | 84 190 | (-) 37128 | -0.004867 |
| 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | 0.005995 |
| 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | -0.009957 |
| 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | -0.006092 |
| 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.011693 |
| 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | 0.007494 |
| 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | -0.006525 |
| 2 1 1 1 | 26 39 4 4 | 119 207 | (+) 40495 | -0.006141 |
| 2 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.007769 |
| 2 1 1 1 | 27 45 3 4 | 89 213 | (+) 41641 | 0.005527 |
| 2 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.005647 |
| 2 1 1 1 | 11 55 3 4 | 73 223 | (-) 43585 | 0.007056 |
| 1 1 2 1 | 1 14 1 4 | 125 182 | (-) 35601 | -0.006106 |
| 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | -0.012080 |
| 1 1 2 1 | 42 14 1 4 | 166 182 | (-) 35642 | -0.006119 |
| 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.013809 |
| 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | 0.012191 |
| 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | -0.007740 |
| 1 1 2 1 | 54 14 1 4 | 178 182 | (-) 35654 | 0.008865 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | (-) 36012 | 0.005227 |
| 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | -0.007604 |
| 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | 0.008946 |
| 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | 0.008076 |
| 1 1 2 1 | 38 17 1 4 | 162 185 | (-) 36226 | 0.006269 |
| 1 1 2 1 | 46 17 1 4 | 170 185 | (-) 36234 | -0.005003 |
| 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | 0.005368 |
| 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | 0.010291 |
| 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | 0.006757 |
| 4 1 3 1 | 6 14 1 4 | 186 182 | (-) 35662 | -0.007863 |
| 4 1 3 1 | 3 27 1 4 | 183 195 | (+) 38207 | -0.005144 |
| 2 2 1 2 | 23 1 1 1 | 23 225 | (+) 43927 | -0.006485 |
| 2 2 1 2 | 9 11 1 1 | 9 235 | (-) 45873 | 0.004883 |
| 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.007056 |
| 1 3 2 3 | 37 23 1 1 | 161 278 | (-) 54453 | -0.004883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.198517
Printed all double excitations greater than 0.004863
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4742 %
Double Excitation Contribution (+/-): 0.4414 % / 1.0844 %
||T1||/||T2|| : 8.0337
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 | | 0.756922 |
| 2 1 | 2 4 | 95 | | -0.543366 |
| 2 1 | 3 4 | 96 | | 0.230410 |
| 2 1 | 4 4 | 97 | | -0.223832 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 30 36 3 2 | 92 92 | (-) 17928 | -0.005145 |
| 2 1 1 1 | 1 36 4 2 | 94 92 | (-) 17930 | 0.005337 |
| 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.005451 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.005072 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.007566 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.005605 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.006483 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.009326 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.008958 |
| 2 1 1 1 | 17 25 3 3 | 79 137 | (+) 26735 | 0.005066 |
| 2 1 1 1 | 20 25 3 3 | 82 137 | (+) 26738 | -0.005116 |
| 2 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.006253 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.005587 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.015634 |
| 2 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.008454 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.018633 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.006487 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.007476 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.011665 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.013536 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.013160 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.015292 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.014462 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.017053 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.016943 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.020277 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.008687 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.010509 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.005235 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.005627 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.011333 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.013635 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.006971 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.008467 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.007379 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.009674 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.005451 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.005764 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.005006 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.006769 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.010578 |
| 2 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | 0.005504 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.012854 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.011158 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.006921 |
| 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.008539 |
| 2 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.005009 |
| 2 1 1 1 | 3 27 2 3 | 34 139 | (-) 27082 | 0.006870 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.009074 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.005916 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.010129 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.007830 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.012845 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.011155 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.013975 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | 0.006563 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.008455 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.008142 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.009755 |
| 2 1 1 1 | 11 27 3 3 | 73 139 | (+) 27121 | 0.005123 |
| 2 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.006052 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (+) 27123 | 0.005499 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.006932 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.005325 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.008454 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.009939 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.008833 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.010472 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.010930 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.012873 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.011429 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.013881 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.007074 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.008346 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.008015 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.009652 |
| 2 1 1 1 | 11 27 4 3 | 104 139 | (+) 27152 | 0.004958 |
| 2 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.006000 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | 0.005286 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.006890 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | 0.005557 |
| 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.005415 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.005600 |
| 1 1 2 1 | 12 36 1 2 | 136 92 | (-) 17972 | -0.005234 |
| 1 1 2 1 | 43 36 1 2 | 167 92 | (-) 18003 | -0.005234 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.015951 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.010857 |
| 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.011560 |
| 1 1 2 1 | 9 25 1 3 | 133 137 | (-) 26789 | 0.005847 |
| 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.006471 |
| 1 1 2 1 | 11 25 1 3 | 135 137 | (-) 26791 | 0.006097 |
| 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.006329 |
| 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | -0.010187 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.006696 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.007185 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.013113 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.011532 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.015210 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.012968 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.017025 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.016835 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.020423 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | -0.008481 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | 0.010526 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | 0.005157 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | -0.005585 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.011420 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.013700 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | -0.007065 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.008508 |
| 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | -0.005404 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | 0.006659 |
| 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | -0.006187 |
| 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | 0.006234 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | -0.007507 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | 0.009723 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | (+) 26839 | -0.005502 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | 0.005760 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | (+) 26840 | 0.005105 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | (-) 26840 | -0.006778 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | -0.004980 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | 0.006083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198468
Printed all double excitations greater than 0.004941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5392 %
Double Excitation Contribution (+/-): 0.3680 % / 1.0928 %
||T1||/||T2|| : 8.2130
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 | | -0.217214 |
| 1 2 | 2 1 | 126 | | 0.794560 |
| 1 2 | 4 1 | 128 | | -0.403065 |
| 1 2 | 7 1 | 131 | | -0.260193 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.026058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.198534
Printed all double excitations greater than 0.024173
*******************************************************************************
--------------------------
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 0.3046203643 8.2891417707
2 0.3529895387 9.6053339591
3 0.3862593005 10.5106502305
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.956947785916086
@@ 3 2 -106.908578611519999
@@ 3 3 -106.875308849703700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4171 %
Double Excitation Contribution : 4.5829 %
||T1||/||T2|| : 4.5629
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 | | 0.761491 |
| 1 3 | 3 1 | 143 | | 0.498758 |
| 1 3 | 6 1 | 146 | | -0.207330 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.046227 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.049553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9361
Printed all single excitations greater than 0.195363
Printed all double excitations greater than 0.042816
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6063 %
Double Excitation Contribution : 4.3937 %
||T1||/||T2|| : 4.6648
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 | | 0.761321 |
| 3 1 | 2 4 | 95 | | -0.526856 |
| 3 1 | 3 4 | 96 | | 0.217033 |
| 3 1 | 4 4 | 97 | | -0.206316 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 36 3 2 | 82 92 | 17918 | -0.008819 |
| 3 1 1 1 | 26 36 3 2 | 88 92 | 17924 | -0.008928 |
| 3 1 1 1 | 30 36 3 2 | 92 92 | 17928 | 0.010457 |
| 3 1 1 1 | 1 36 4 2 | 94 92 | 17930 | -0.010786 |
| 3 1 1 1 | 27 25 2 3 | 58 137 | 26714 | 0.009318 |
| 3 1 1 1 | 30 25 2 3 | 61 137 | 26717 | 0.010967 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | 26718 | -0.015210 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | 26723 | -0.011286 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | 26724 | 0.018759 |
| 3 1 1 1 | 7 25 3 3 | 69 137 | 26725 | -0.009563 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | 26734 | -0.018030 |
| 3 1 1 1 | 17 25 3 3 | 79 137 | 26735 | 0.009014 |
| 3 1 1 1 | 23 25 3 3 | 85 137 | 26741 | 0.012585 |
| 3 1 1 1 | 19 25 4 3 | 112 137 | 26768 | -0.009100 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | 26772 | -0.011293 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.031486 |
| 3 1 1 1 | 27 25 4 3 | 120 137 | 26776 | 0.017015 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.037474 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | 26854 | -0.017069 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | 26855 | 0.028888 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.031739 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.035284 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.041505 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | 26861 | -0.021503 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | 26862 | 0.011316 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | 26863 | -0.027770 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | 26866 | -0.017229 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | 26868 | -0.019675 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | 26870 | -0.011662 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | 26871 | 0.013700 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.020296 |
| 3 1 1 1 | 14 27 1 3 | 14 139 | 27062 | -0.010818 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.024844 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | 27068 | 0.021558 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | 27070 | -0.013383 |
| 3 1 1 1 | 26 27 1 3 | 26 139 | 27074 | 0.016591 |
| 3 1 1 1 | 29 27 1 3 | 29 139 | 27077 | 0.009515 |
| 3 1 1 1 | 1 27 2 3 | 32 139 | 27080 | -0.009688 |
| 3 1 1 1 | 3 27 2 3 | 34 139 | 27082 | -0.013163 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | 27109 | 0.010231 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | 27110 | -0.019111 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | 27111 | 0.020175 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | 27112 | -0.024790 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | 27115 | 0.026792 |
| 3 1 1 1 | 6 27 3 3 | 68 139 | 27116 | 0.016087 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | 27118 | 0.018639 |
| 3 1 1 1 | 11 27 3 3 | 73 139 | 27121 | 0.011593 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | 27123 | 0.013318 |
| 3 1 1 1 | 16 27 3 3 | 78 139 | 27126 | -0.009288 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | 27140 | 0.014105 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | 27141 | -0.022269 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | 27142 | 0.021811 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | 27143 | -0.026772 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | 27146 | 0.027856 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | 27147 | 0.016987 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | 27149 | 0.019271 |
| 3 1 1 1 | 11 27 4 3 | 104 139 | 27152 | 0.011934 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | 27154 | 0.013648 |
| 3 1 1 1 | 16 27 4 3 | 109 139 | 27157 | -0.009419 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.009199 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | 27351 | -0.010510 |
| 3 1 1 1 | 17 28 4 3 | 110 140 | 27354 | -0.008444 |
| 3 1 1 1 | 1 30 1 3 | 1 142 | 27637 | 0.008450 |
| 3 1 1 1 | 17 30 2 3 | 48 142 | 27684 | -0.010120 |
| 3 1 1 1 | 20 30 2 3 | 51 142 | 27687 | 0.008670 |
| 3 1 1 1 | 14 30 3 3 | 76 142 | 27712 | 0.008922 |
| 3 1 1 1 | 15 30 3 3 | 77 142 | 27713 | -0.011239 |
| 3 1 1 1 | 16 30 3 3 | 78 142 | 27714 | 0.008445 |
| 3 1 1 1 | 17 30 3 3 | 79 142 | 27715 | -0.012408 |
| 3 1 1 1 | 20 30 3 3 | 82 142 | 27718 | 0.009580 |
| 3 1 1 1 | 21 30 3 3 | 83 142 | 27719 | 0.008679 |
| 4 1 2 1 | 12 36 1 2 | 136 92 | 17972 | 0.010527 |
| 4 1 2 1 | 13 36 1 2 | 137 92 | 17973 | 0.009673 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | 26782 | -0.032018 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | 26784 | 0.021820 |
| 4 1 2 1 | 8 25 1 3 | 132 137 | 26788 | -0.023224 |
| 4 1 2 1 | 9 25 1 3 | 133 137 | 26789 | -0.011730 |
| 4 1 2 1 | 10 25 1 3 | 134 137 | 26790 | -0.012969 |
| 4 1 2 1 | 11 25 1 3 | 135 137 | 26791 | -0.012215 |
| 4 1 2 1 | 12 25 1 3 | 136 137 | 26792 | 0.009373 |
| 4 1 2 1 | 14 25 1 3 | 138 137 | 26794 | 0.012679 |
| 4 1 2 1 | 16 25 1 3 | 140 137 | 26796 | 0.020423 |
| 1 1 3 1 | 27 36 1 2 | 167 92 | 18003 | 0.010535 |
| 1 1 3 1 | 28 36 1 2 | 168 92 | 18004 | 0.009690 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | 26823 | -0.014987 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | 26824 | 0.027137 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.030701 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | 26826 | 0.034197 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.040739 |
| 1 1 3 1 | 34 25 1 3 | 174 137 | 26830 | -0.021068 |
| 1 1 3 1 | 35 25 1 3 | 175 137 | 26831 | 0.011342 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | 26832 | -0.027393 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | 26835 | -0.017014 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | 26837 | -0.019440 |
| 1 1 3 1 | 43 25 1 3 | 183 137 | 26839 | -0.011604 |
| 1 1 3 1 | 44 25 1 3 | 184 137 | 26840 | 0.013609 |
| 1 1 3 1 | 12 26 1 3 | 152 138 | 27004 | 0.010469 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | 27010 | -0.012910 |
| 1 1 3 1 | 28 26 1 3 | 168 138 | 27020 | 0.012004 |
| 1 1 3 1 | 13 28 1 3 | 153 140 | 27397 | -0.008492 |
| 1 1 3 1 | 17 28 1 3 | 157 140 | 27401 | -0.011320 |
| 1 1 3 1 | 43 28 1 3 | 183 140 | 27427 | 0.010121 |
| 1 1 3 1 | 44 28 1 3 | 184 140 | 27428 | -0.010335 |
| 1 1 3 1 | 45 28 1 3 | 185 140 | 27429 | 0.009907 |
| 1 1 3 1 | 48 28 1 3 | 188 140 | 27432 | -0.012591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.195557
Printed all double excitations greater than 0.008384
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6019 %
Double Excitation Contribution : 4.3981 %
||T1||/||T2|| : 4.6623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 142 | | 0.811851 |
| 1 3 | 4 1 | 144 | | -0.382141 |
| 1 3 | 7 1 | 147 | | -0.238442 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | -0.042030 |
| 3 1 1 1 | 13 40 1 4 | 13 208 | 40585 | 0.044029 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | -0.054466 |
| 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | -0.042827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9330
Printed all single excitations greater than 0.195552
Printed all double excitations greater than 0.041943
*******************************************************************************
--------------------------
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 0.3011271910 8.1940876916
2 0.3507406149 9.5441376306
3 0.3834522099 10.4342654095
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.960440959155719
@@ 3 2 -106.910827535281243
@@ 3 3 -106.878115940310835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5222 %
Double Excitation Contribution (+/-): 0.3681 % / 1.1097 %
||T1||/||T2|| : 8.1650
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 | | 0.757766 |
| 1 3 | 3 1 | 143 | | 0.505583 |
| 1 3 | 6 1 | 146 | | -0.212578 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 47 2 3 | 33 159 | (-) 31001 | 0.004998 |
| 3 1 1 1 | 30 48 4 3 | 123 160 | (-) 31287 | 0.004899 |
| 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.007056 |
| 3 1 1 1 | 21 29 1 4 | 21 197 | (-) 38437 | -0.004883 |
| 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | -0.012080 |
| 3 1 1 1 | 7 38 2 4 | 38 206 | (-) 40218 | -0.006119 |
| 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.013809 |
| 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | 0.012191 |
| 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | -0.007740 |
| 3 1 1 1 | 19 38 2 4 | 50 206 | (-) 40230 | 0.008865 |
| 3 1 1 1 | 27 38 2 4 | 58 206 | (-) 40238 | -0.007863 |
| 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.007628 |
| 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.014135 |
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.014922 |
| 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.018153 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.019248 |
| 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | 0.011650 |
| 3 1 1 1 | 31 38 3 4 | 93 206 | (-) 40273 | -0.005767 |
| 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | 0.013458 |
| 3 1 1 1 | 4 38 4 4 | 97 206 | (-) 40277 | 0.008197 |
| 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | 0.008472 |
| 3 1 1 1 | 8 38 4 4 | 101 206 | (-) 40281 | 0.006509 |
| 3 1 1 1 | 9 38 4 4 | 102 206 | (-) 40282 | -0.005040 |
| 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.008801 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.016393 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.018191 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.021695 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.024148 |
| 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | 0.014556 |
| 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | -0.007711 |
| 3 1 1 1 | 13 40 1 4 | 13 208 | (-) 40585 | -0.005023 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.006275 |
| 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | -0.007604 |
| 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | 0.008946 |
| 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | 0.008076 |
| 3 1 1 1 | 3 41 2 4 | 34 209 | (-) 40802 | 0.006269 |
| 3 1 1 1 | 11 41 2 4 | 42 209 | (-) 40810 | -0.005003 |
| 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | 0.005056 |
| 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | -0.009598 |
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.009623 |
| 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | -0.012650 |
| 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | 0.012462 |
| 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | 0.008514 |
| 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.009047 |
| 3 1 1 1 | 19 41 3 4 | 81 209 | (-) 40849 | 0.005531 |
| 3 1 1 1 | 21 41 3 4 | 83 209 | (-) 40851 | 0.005744 |
| 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | 0.005636 |
| 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | -0.010677 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.011679 |
| 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | -0.014544 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | 0.015604 |
| 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | 0.010237 |
| 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.011533 |
| 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | 0.007075 |
| 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.007186 |
| 3 1 1 1 | 23 41 4 4 | 116 209 | (-) 40884 | 0.005502 |
| 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.005368 |
| 3 1 1 1 | 24 51 2 4 | 55 219 | (+) 42783 | -0.005144 |
| 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | 0.017322 |
| 4 1 2 1 | 4 38 1 4 | 128 206 | (-) 40308 | 0.010580 |
| 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | 0.010689 |
| 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.008618 |
| 4 1 2 1 | 9 38 1 4 | 133 206 | (-) 40313 | -0.005947 |
| 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.011693 |
| 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | 0.007494 |
| 1 1 3 1 | 35 37 1 4 | 175 205 | (-) 40159 | -0.004994 |
| 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | 0.007239 |
| 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | -0.008998 |
| 1 1 3 1 | 43 37 1 4 | 183 205 | (-) 40167 | 0.005169 |
| 1 1 3 1 | 52 37 1 4 | 192 205 | (-) 40176 | 0.007105 |
| 1 1 3 1 | 53 37 1 4 | 193 205 | (-) 40177 | -0.006106 |
| 1 1 3 1 | 41 39 1 4 | 181 207 | (-) 40557 | 0.005227 |
| 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | -0.006058 |
| 1 1 3 1 | 56 42 1 4 | 196 210 | (-) 41160 | -0.005166 |
| 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | 0.005995 |
| 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | 0.006169 |
| 1 1 3 1 | 40 45 1 4 | 180 213 | (-) 41732 | -0.006041 |
| 1 1 3 1 | 41 45 1 4 | 181 213 | (-) 41733 | -0.004963 |
| 1 1 3 1 | 43 45 1 4 | 183 213 | (-) 41735 | -0.004867 |
| 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | -0.009957 |
| 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | -0.006092 |
| 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | -0.006525 |
| 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | 0.010291 |
| 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | 0.006757 |
| 3 2 1 2 | 21 15 3 1 | 83 239 | (+) 46731 | 0.005647 |
| 3 2 1 2 | 29 24 3 1 | 91 248 | (+) 48503 | -0.006485 |
| 1 2 3 2 | 47 6 1 1 | 187 230 | (+) 45071 | -0.006141 |
| 1 2 3 2 | 15 12 1 1 | 155 236 | (+) 46215 | 0.007769 |
| 1 2 3 2 | 17 12 1 1 | 157 236 | (+) 46217 | 0.005527 |
| 1 2 3 2 | 1 22 1 1 | 141 246 | (-) 48161 | -0.007056 |
| 3 3 1 3 | 15 3 3 1 | 77 258 | (-) 50449 | -0.004883 |
| 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.011437 |
| 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | -0.007327 |
| 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.014862 |
| 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | -0.010016 |
| 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.015901 |
| 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | 0.010036 |
| 4 1 1 2 | 7 44 4 1 | 55 168 | (+) 77153 | 0.006679 |
| 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | 0.009595 |
| 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | 0.007012 |
| 3 1 2 2 | 5 47 1 1 | 69 171 | (+) 77545 | 0.007049 |
| 3 1 2 2 | 19 50 1 1 | 83 174 | (+) 77937 | 0.005227 |
| 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.006166 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.012442 |
| 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.007755 |
| 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | 0.010978 |
| 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.007308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.198517
Printed all double excitations greater than 0.004863
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4742 %
Double Excitation Contribution (+/-): 0.4414 % / 1.0844 %
||T1||/||T2|| : 8.0337
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 | | 0.756922 |
| 3 1 | 2 4 | 95 | | -0.543366 |
| 3 1 | 3 4 | 96 | | 0.230410 |
| 3 1 | 4 4 | 97 | | -0.223832 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 30 36 3 2 | 92 92 | (-) 17928 | -0.005145 |
| 3 1 1 1 | 1 36 4 2 | 94 92 | (-) 17930 | 0.005337 |
| 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.005451 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.005072 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.007566 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.005605 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.006483 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.009326 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.008958 |
| 3 1 1 1 | 17 25 3 3 | 79 137 | (+) 26735 | 0.005066 |
| 3 1 1 1 | 20 25 3 3 | 82 137 | (+) 26738 | -0.005116 |
| 3 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.006253 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.005587 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.015634 |
| 3 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.008454 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.018633 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.006696 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.007185 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.013113 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.011532 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.015210 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.012968 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.017025 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.016835 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.020423 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.008481 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.010526 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.005157 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.005585 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.011420 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.013700 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.007065 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.008508 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.007507 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.009723 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.005502 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.005760 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.005105 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.006778 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.010578 |
| 3 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | 0.005504 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.012854 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.011158 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.006921 |
| 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.008539 |
| 3 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.005009 |
| 3 1 1 1 | 3 27 2 3 | 34 139 | (-) 27082 | 0.006870 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.005325 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.009939 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.010472 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.012873 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.013881 |
| 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.008346 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.009652 |
| 3 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.006000 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.006890 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.009074 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.005916 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.010129 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.007830 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.012845 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.011155 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.013975 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.006563 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.008455 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.008142 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.009755 |
| 3 1 1 1 | 11 27 4 3 | 104 139 | (+) 27152 | 0.005123 |
| 3 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.006052 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | 0.005499 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.006932 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | 0.005557 |
| 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.005600 |
| 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.005415 |
| 4 1 2 1 | 12 36 1 2 | 136 92 | (-) 17972 | -0.005234 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.015951 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.010857 |
| 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.011560 |
| 4 1 2 1 | 9 25 1 3 | 133 137 | (-) 26789 | 0.005847 |
| 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.006471 |
| 4 1 2 1 | 11 25 1 3 | 135 137 | (-) 26791 | 0.006097 |
| 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.006329 |
| 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | -0.010187 |
| 1 1 3 1 | 27 36 1 2 | 167 92 | (-) 18003 | -0.005234 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.007476 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.013536 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.015292 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.017053 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.020277 |
| 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | 0.010509 |
| 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | -0.005627 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.013635 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.008467 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | 0.009674 |
| 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | 0.005764 |
| 1 1 3 1 | 44 25 1 3 | 184 137 | (-) 26840 | -0.006769 |
| 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | -0.005404 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | 0.006659 |
| 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | -0.006187 |
| 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | 0.006083 |
| 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | 0.006234 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.006487 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.011665 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.013160 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.014462 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.016943 |
| 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | 0.008687 |
| 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | -0.005235 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.011333 |
| 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | 0.006971 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | 0.007379 |
| 4 2 1 1 | 6 8 4 4 | 54 101 | (+) 68710 | 0.005451 |
| 4 2 1 1 | 7 8 4 4 | 55 101 | (+) 68711 | -0.005006 |
| 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | 0.004980 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.008454 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.008833 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.010930 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.011429 |
| 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | -0.007074 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.008015 |
| 2 2 3 1 | 25 9 1 4 | 120 102 | (+) 68902 | -0.004958 |
| 2 2 3 1 | 27 9 1 4 | 122 102 | (+) 68904 | -0.005286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198468
Printed all double excitations greater than 0.004941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5392 %
Double Excitation Contribution (+/-): 0.3680 % / 1.0928 %
||T1||/||T2|| : 8.2130
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 | | -0.217214 |
| 1 3 | 2 1 | 142 | | 0.794560 |
| 1 3 | 4 1 | 144 | | -0.403065 |
| 1 3 | 7 1 | 147 | | -0.260193 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.026058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.198534
Printed all double excitations greater than 0.024173
*******************************************************************************
--------------------------
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 0.3727682157 10.1435391382
2 0.3741292010 10.1805734338
3 0.4453766662 12.1193155825
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.888799934519497
@@ 4 2 -106.887438949156206
@@ 4 3 -106.816191483985406
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4601 %
Double Excitation Contribution : 4.5399 %
||T1||/||T2|| : 4.5855
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 | | 0.540375 |
| 2 3 | 2 1 | 97 | | -0.371451 |
| 3 2 | 1 1 | 65 | | 0.540379 |
| 3 2 | 2 1 | 66 | | -0.371453 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | 0.010104 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | -0.010029 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | -0.010029 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | -0.010104 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.010221 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.012580 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.010151 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.014259 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.024768 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.027291 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.030957 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.035442 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.019510 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.012064 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.024525 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.014874 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.014902 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012623 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.012329 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.020765 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.022546 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.025075 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.028459 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.015053 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.009256 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.018984 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.011480 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.011788 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.009577 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.011126 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.018327 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.018598 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.022537 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.023614 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.014594 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.016732 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.010141 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.010153 |
| 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | -0.008791 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.018104 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.009596 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.020068 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.017250 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.012339 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.011702 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | 0.011535 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.012329 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.020765 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.022546 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.025075 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.028459 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.015053 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.009256 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.018984 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.011321 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.012984 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.011416 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.016732 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.010141 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.010153 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.008606 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.010087 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.018104 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.009596 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.020068 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.017250 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.012339 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | -0.008589 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.010195 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.016072 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.015445 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.019072 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.018946 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.011921 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013115 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.010087 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.010221 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.012580 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.010151 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.011479 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.011788 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.009577 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.014259 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.024768 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.027291 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.030957 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.035442 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.019510 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.012064 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.024525 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.010195 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.016072 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.015445 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.019072 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.018946 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.011921 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.011702 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | 0.011535 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.011321 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.012984 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.011416 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.008606 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.009580 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.014873 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.014902 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012623 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | -0.008589 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.013115 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.011126 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.018327 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.018598 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.022537 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.023614 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.014594 |
| 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | -0.008791 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.009580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.195407
Printed all double excitations greater than 0.008523
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6759 %
Double Excitation Contribution : 4.3241 %
||T1||/||T2|| : 4.7038
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 | | 0.542931 |
| 2 3 | 2 1 | 97 | | -0.369742 |
| 3 2 | 1 1 | 65 | | -0.542928 |
| 3 2 | 2 1 | 66 | | 0.369739 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | -0.010169 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | 0.010169 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | -0.010169 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | -0.010169 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.010237 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.012622 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.010193 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.012211 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.023410 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.026759 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.030484 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.035353 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.019401 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.012108 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.024509 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.014868 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.014898 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012641 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.012211 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.020627 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.022489 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.025043 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.028545 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.015109 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.009332 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.019081 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.011551 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.011878 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | 0.009644 |
| 4 1 1 1 | 6 38 1 3 | 6 150 | 57196 | -0.008427 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.015513 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.017254 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.021355 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.023032 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.014205 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.016432 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | -0.009966 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.009979 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.018206 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.009645 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.020171 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.017333 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.012399 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.011759 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | 0.011588 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.012211 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.020627 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.022489 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.025043 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.028545 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.015109 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.009332 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.019081 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.011298 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.012940 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.011370 |
| 4 1 1 1 | 4 52 4 4 | 52 220 | 66062 | 0.008427 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.016432 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.009966 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.009979 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.008357 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.009484 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.018206 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | -0.009645 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.020171 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.017333 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.012399 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | 0.008522 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.009849 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.015513 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.015116 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.018630 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.018791 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.011818 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.013060 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.009484 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.010237 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.012622 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.010193 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.011551 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.011879 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.009644 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.012211 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.023410 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.026759 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.030484 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.035353 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.019401 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.012108 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.024509 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.009849 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.015513 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.015116 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.018630 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.018791 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.011819 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | 0.011758 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | -0.011588 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.011298 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.012940 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.011370 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.008357 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.014868 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.014898 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012641 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | -0.008522 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.013060 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.015513 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.017255 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.021355 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.023032 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.014205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.195628
Printed all double excitations greater than 0.008318
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5554 %
Double Excitation Contribution : 4.4446 %
||T1||/||T2|| : 4.6367
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 | | 0.406002 |
| 2 3 | 2 1 | 97 | | 0.514574 |
| 2 3 | 4 1 | 99 | | 0.206271 |
| 3 2 | 1 1 | 65 | | 0.406006 |
| 3 2 | 2 1 | 66 | | 0.514578 |
| 3 2 | 4 1 | 68 | | 0.206272 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 2 1 3 | 153 64 | 12501 | 0.009659 |
| 1 2 3 1 | 49 2 1 3 | 189 64 | 12537 | -0.009552 |
| 3 1 1 2 | 2 9 3 1 | 64 133 | 25936 | -0.009552 |
| 3 1 1 2 | 2 45 3 1 | 64 169 | 32992 | -0.009659 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.009523 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.010676 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.016636 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.020782 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.021808 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.027245 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.013624 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.010131 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.018571 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.011276 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.011312 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.010062 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.009136 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.012974 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.017118 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.016760 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.021812 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.009914 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.014225 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.008626 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.008874 |
| 4 1 1 1 | 14 37 4 3 | 62 149 | 57126 | -0.009697 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.011065 |
| 4 1 1 1 | 6 38 1 3 | 6 150 | 57196 | -0.011475 |
| 4 1 1 1 | 14 38 1 3 | 14 150 | 57204 | 0.010729 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.010965 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.024988 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.025150 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.030581 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.033192 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.019461 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.010831 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.023387 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | -0.014166 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.014166 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.011761 |
| 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.011482 |
| 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | 0.012469 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | -0.009546 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.014638 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.015826 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.013405 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.010433 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.008526 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | 0.009301 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.009136 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.012974 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.017118 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.016760 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.021812 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.009913 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.014225 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.016647 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.008709 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.018702 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.016326 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.011065 |
| 4 1 1 1 | 4 52 4 4 | 52 220 | 66062 | -0.011474 |
| 4 1 1 1 | 12 52 4 4 | 60 220 | 66070 | 0.010729 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.023386 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | -0.014166 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.014165 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.011761 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.014638 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.015826 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.013405 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.010433 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | 0.011982 |
| 3 1 2 1 | 14 37 1 3 | 78 149 | 57142 | -0.009520 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.008505 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.021567 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.020400 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.025363 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.026423 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.015535 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.018201 |
| 3 1 2 1 | 20 38 1 3 | 84 150 | 57274 | -0.010968 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | -0.011212 |
| 3 1 2 1 | 24 38 1 3 | 88 150 | 57278 | -0.008874 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.009523 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.008626 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.008874 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.010676 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.016635 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.020781 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.021808 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.027245 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.013624 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.010131 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.018571 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.008505 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.021567 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.020399 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.025363 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.026422 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.015535 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.008526 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | 0.009301 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.016648 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | 0.008709 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.018703 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.016326 |
| 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.012090 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | -0.009119 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | 0.013822 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.012150 |
| 2 1 3 1 | 21 42 1 3 | 116 154 | 57810 | -0.009253 |
| 2 1 3 1 | 23 42 1 3 | 118 154 | 57812 | -0.009190 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.011276 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.011312 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.010062 |
| 2 1 3 1 | 13 51 1 4 | 108 219 | 65992 | -0.009697 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | 0.011982 |
| 2 1 3 1 | 29 51 1 4 | 124 219 | 66008 | -0.009520 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.018201 |
| 2 1 3 1 | 4 52 1 4 | 99 220 | 66109 | -0.010968 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | -0.011212 |
| 2 1 3 1 | 8 52 1 4 | 103 220 | 66113 | -0.008874 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.010965 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.024988 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.025150 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.030581 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.033192 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.019461 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.010831 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.011482 |
| 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | 0.012468 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | -0.009546 |
| 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.012090 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | -0.009119 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | 0.013822 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | -0.012150 |
| 3 2 2 2 | 3 1 1 1 | 67 225 | 66707 | -0.009253 |
| 3 2 2 2 | 5 1 1 1 | 69 225 | 66709 | -0.009190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.195505
Printed all double excitations greater than 0.008433
*******************************************************************************
--------------------------
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 0.3689016254 10.0383238643
2 0.3736198394 10.1667129982
3 0.4436694955 12.0728611040
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.892666524804724
@@ 4 2 -106.887948310806593
@@ 4 3 -106.817898654712636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6209 %
Double Excitation Contribution (+/-): 0.3192 % / 1.0599 %
||T1||/||T2|| : 8.4563
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 | | 0.530663 |
| 2 3 | 2 1 | 97 | | -0.387404 |
| 3 2 | 1 1 | 65 | | 0.530652 |
| 3 2 | 2 1 | 66 | | -0.387374 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | (-) 12305 | -0.004895 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | 0.004962 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | -0.004962 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | (-) 32991 | -0.004895 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.005009 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.006174 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | 0.004985 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.005902 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.011340 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.013008 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.014855 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.017279 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.009511 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.005926 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.012013 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.007298 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007325 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006197 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.004720 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.004996 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.009211 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.007964 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.010602 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.009015 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.011901 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.011427 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.013818 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.005803 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.007299 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007600 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.009273 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.005619 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | -0.004848 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.005781 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.007927 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.008961 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.011027 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.012100 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.007437 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008667 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.005286 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.005325 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.007657 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.008912 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.004716 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.008449 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.009874 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.007226 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.008483 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.004972 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.006056 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | (+) 65776 | -0.005005 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | 0.005764 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | (+) 65784 | 0.004711 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | (-) 65784 | -0.005662 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.004720 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.009212 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.010602 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.011901 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.013818 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.007299 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.009273 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.005078 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.005964 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.005794 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.006825 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.005065 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.005993 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.008667 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.005287 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.005326 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.005325 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.007657 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.008912 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.004716 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.008449 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.009874 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.007226 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.008483 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.004972 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.006056 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.006424 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.007146 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.005512 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.009096 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.007609 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.009593 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.006004 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.005473 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.006740 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.005323 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.005008 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.006174 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | 0.004985 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | 0.005619 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.005781 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.005902 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.011340 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.013009 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.014855 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.017279 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.009511 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.005926 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.012013 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.004996 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.006425 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.007147 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.009097 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.009594 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.006004 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | (+) 56910 | -0.005005 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | 0.005764 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | (+) 56918 | 0.004712 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | (-) 56918 | -0.005662 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.005077 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.005963 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.005793 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.006825 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.005064 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.005992 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.007298 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007324 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006197 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.006741 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.007928 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.008963 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.011029 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.012101 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.007438 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.007964 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.009015 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.005512 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.011427 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.007610 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.005803 |
| 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | 0.004848 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007600 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.005474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9340
Printed all single excitations greater than 0.198616
Printed all double excitations greater than 0.004697
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5448 %
Double Excitation Contribution (+/-): 0.3335 % / 1.1217 %
||T1||/||T2|| : 8.2292
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 | | -0.549032 |
| 2 3 | 2 1 | 97 | | 0.376435 |
| 3 2 | 1 1 | 65 | | 0.549101 |
| 3 2 | 2 1 | 66 | | -0.376478 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | (-) 12305 | -0.005090 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | 0.005090 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | 0.005090 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | (-) 32991 | 0.005090 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.005195 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.006389 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | 0.005153 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.007173 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.012488 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.013808 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.015677 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.018000 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.009916 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.006147 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.012479 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.007575 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007599 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006430 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.004964 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.005429 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.009651 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.008510 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.011054 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.009608 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.012366 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.012110 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.014303 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.006126 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.007522 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008002 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.009562 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (+) 56988 | -0.004860 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.005785 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | -0.005111 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.005941 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | 0.004838 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.005505 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.009082 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.009332 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.011272 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.011964 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.007384 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008505 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.005177 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.005208 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.007905 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.009207 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | 0.004876 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.008721 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.010201 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.007464 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.008765 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.005152 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.006267 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | (+) 65776 | 0.005160 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | -0.005947 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | (+) 65784 | -0.004875 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | (-) 65784 | 0.005858 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.004963 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.009650 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.011053 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.012364 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.014301 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.007521 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.009561 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.004872 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.005750 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.005575 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.006594 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.004891 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.005794 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.008504 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | 0.005177 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.005208 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.005087 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.007906 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.009208 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.004877 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.008722 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.010203 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.007465 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.008766 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.005152 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.006268 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.006476 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.007046 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.005692 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.009027 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.007733 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.009313 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.005847 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.005532 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.006511 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.005087 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.005194 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.006388 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | -0.005152 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | -0.005784 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.005940 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | -0.004837 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.007173 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.012487 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.013806 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.015675 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.017998 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.009915 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.006146 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.012477 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.005429 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.006475 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.007045 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.009026 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.009312 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.005846 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | (+) 56910 | -0.005161 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | 0.005947 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | (+) 56918 | 0.004876 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | (-) 56918 | -0.005859 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.004873 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.005751 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.005576 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.006595 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.004892 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.005794 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.007574 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007598 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.006429 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.006511 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.005505 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.009082 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.009331 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.011271 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.011963 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.007383 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.008509 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.009607 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.005691 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.012109 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.007732 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.006125 |
| 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | -0.005110 |
| 3 2 2 2 | 19 21 1 1 | 83 245 | (+) 69243 | -0.004859 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.008001 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.005532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.198539
Printed all double excitations greater than 0.004825
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5297 %
Double Excitation Contribution (+/-): 0.3666 % / 1.1037 %
||T1||/||T2|| : 8.1862
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 | | 0.435892 |
| 2 3 | 2 1 | 97 | | 0.499394 |
| 2 3 | 4 1 | 99 | | 0.214265 |
| 3 2 | 1 1 | 65 | | 0.436364 |
| 3 2 | 2 1 | 66 | | 0.500121 |
| 3 2 | 4 1 | 68 | | 0.214513 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.005122 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.004888 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.010053 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.011117 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.012263 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.014676 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.007477 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.005382 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.010011 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.006066 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.006072 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.005390 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.011096 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.008329 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.007981 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.009144 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.009720 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.009669 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.010212 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.011775 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.005526 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.006374 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.007695 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.005388 |
| 4 1 1 1 | 6 38 1 3 | 6 150 | (+) 57196 | -0.004851 |
| 4 1 1 1 | 6 38 1 3 | 6 150 | (-) 57196 | 0.005587 |
| 4 1 1 1 | 14 38 1 3 | 14 150 | (-) 57204 | -0.005218 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.006858 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.010141 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.012268 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.013899 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016021 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.009208 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.005316 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.011284 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | 0.006869 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.006898 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | (-) 57247 | 0.005709 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.006781 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.007801 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.007275 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.008457 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.006145 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.007177 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.005556 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | (-) 65784 | -0.004971 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.008319 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.009133 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.009660 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.011763 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.005520 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.007686 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.006980 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.008123 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.007761 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.009103 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006713 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007936 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.005381 |
| 4 1 1 1 | 4 52 4 4 | 52 220 | (-) 66062 | 0.005579 |
| 4 1 1 1 | 12 52 4 4 | 60 220 | (-) 66070 | -0.005211 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.011268 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | 0.006859 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.006888 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | (-) 66144 | 0.005701 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.006788 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.007810 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.007283 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.008466 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.006153 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.007185 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.005563 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | (-) 57132 | -0.005815 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.006056 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.008041 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.008558 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.009978 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.006504 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.011195 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.010470 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.012701 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.005427 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.007259 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.007091 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.008744 |
| 3 1 2 1 | 20 38 1 3 | 84 150 | (-) 57274 | 0.005300 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | (-) 57276 | 0.005445 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.005116 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.004883 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.010038 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.011107 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.012253 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.014659 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.007469 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.005376 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.010001 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.011081 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.006047 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.008028 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.009961 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.011177 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.012680 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.007247 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | (-) 56918 | -0.004977 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.006990 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.008135 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.007773 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.009116 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006723 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007948 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | (-) 57806 | -0.005790 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | 0.006185 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.006060 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.006066 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.005384 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | (-) 65998 | -0.005806 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.008731 |
| 2 1 3 1 | 4 52 1 4 | 99 220 | (-) 66109 | 0.005292 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | (-) 66111 | 0.005437 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.006853 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.010120 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.012250 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.013877 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.015997 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.009193 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.005309 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.007974 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.008542 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.009710 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.006493 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | (-) 66703 | -0.005782 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.010201 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.010453 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.005418 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | 0.006179 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.006367 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.007080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198524
Printed all double excitations greater than 0.004850
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 : -107.2615681502011284
Iter. 1: Coupled cluster CC3 energy : -107.2718598338957463
Iter. 2: Coupled cluster CC3 energy : -107.2713698230771087
Iter. 3: Coupled cluster CC3 energy : -107.2714680606782025
Iter. 4: Coupled cluster CC3 energy : -107.2715266073782487
Iter. 5: Coupled cluster CC3 energy : -107.2715291861665889
Iter. 6: Coupled cluster CC3 energy : -107.2715244206334120
Iter. 7: Coupled cluster CC3 energy : -107.2715248625505069
Iter. 8: Coupled cluster CC3 energy : -107.2715252330900171
Iter. 9: Coupled cluster CC3 energy : -107.2715251119434328
Iter. 10: Coupled cluster CC3 energy : -107.2715251527891382
Iter. 11: Coupled cluster CC3 energy : -107.2715251544712487
CC3 energy converged to within 0.10D-07 is -107.271525154471
Final 2-norm of the CC vector function: 7.35245725D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.8899035376
Total RSTAR energy: -107.2615681502
Total CC3 energy: -107.2715251545
+--------------------------------------------+
! 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= 0.372768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2788171115 7.5869995460
2 0.3622508921 9.8573482049
3 0.3724353823 10.1344822798
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.992708042948038
@@ 1 2 -106.909274262386177
@@ 1 3 -106.899089772219384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7096 %
Double Excitation Contribution : 8.2904 %
||T1||/||T2|| : 3.3260
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 | | 0.740607 |
| 1 1 | 3 4 | 171 | | 0.497132 |
| 1 1 | 6 4 | 174 | | -0.213559 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | 0.058736 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | 0.058736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9209
Printed all single excitations greater than 0.191530
Printed all double excitations greater than 0.057586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0572 %
Double Excitation Contribution : 7.9428 %
||T1||/||T2|| : 3.4044
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 | | -0.793819 |
| 1 1 | 4 4 | 172 | | 0.373433 |
| 1 1 | 7 4 | 175 | | 0.236035 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.061407 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.056438 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | 0.061503 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | 0.061503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9164
Printed all single excitations greater than 0.191893
Printed all double excitations greater than 0.056366
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9176 %
Double Excitation Contribution : 7.0824 %
||T1||/||T2|| : 3.6221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | 0.532286 |
| 2 2 | 2 1 | 226 | | -0.367322 |
| 3 3 | 1 1 | 256 | | -0.532286 |
| 3 3 | 2 1 | 257 | | 0.367322 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | -0.012242 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | 0.014140 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | 0.030364 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | 25600 | -0.018537 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | 25378 | 0.014098 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | -0.028033 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | 25606 | 0.017772 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.021585 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | 0.014108 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.014984 |
| 2 1 2 1 | 1 22 1 4 | 225 190 | 25390 | -0.013516 |
| 2 1 2 1 | 1 30 1 4 | 225 198 | 25398 | 0.011382 |
| 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | 0.012242 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | -0.014140 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | -0.030364 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | 33071 | 0.018537 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | 32818 | -0.014098 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | 0.028033 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | 33077 | -0.017772 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.021585 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | -0.014108 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.014984 |
| 3 1 3 1 | 1 22 1 4 | 256 190 | 32830 | 0.013516 |
| 3 1 3 1 | 1 30 1 4 | 256 198 | 32838 | -0.011382 |
| 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.020718 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.049982 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.043874 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.047263 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | -0.045418 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | 27021 | -0.025168 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | 0.013878 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.027736 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | -0.016091 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.015584 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.012286 |
| 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.024621 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | 0.033772 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | -0.038533 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | 0.030422 |
| 2 2 2 2 | 8 2 1 1 | 232 226 | 27022 | 0.019777 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | 0.019024 |
| 2 2 2 2 | 13 2 1 1 | 237 226 | 28192 | 0.010990 |
| 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | 0.017692 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | -0.013568 |
| 2 2 2 2 | 4 4 1 1 | 228 228 | 26106 | -0.011187 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | 0.020146 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | -0.029977 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.032894 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | -0.036885 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | 34678 | -0.019103 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | 0.011170 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.021827 |
| 3 2 3 2 | 13 1 1 1 | 268 225 | 36003 | -0.012609 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.012499 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | -0.020146 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | 0.014564 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | -0.018369 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | 0.023175 |
| 3 2 3 2 | 8 2 1 1 | 263 226 | 34679 | 0.013636 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | 0.014795 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.029977 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | -0.014564 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | -0.032894 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | 0.018369 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | 0.036885 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | -0.023175 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | 32872 | 0.019103 |
| 3 2 3 2 | 2 8 1 1 | 257 232 | 33128 | -0.013636 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | -0.011170 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | 0.021827 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | -0.014795 |
| 3 2 3 2 | 1 13 1 1 | 256 237 | 32877 | 0.012609 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | 0.012499 |
| 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | 0.020718 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | -0.049982 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.043874 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | -0.047263 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | 0.045418 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | 34709 | 0.025168 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | -0.013878 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | 0.027736 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.016091 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | 0.015584 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | 0.012286 |
| 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | 0.024621 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | -0.033772 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | 0.038533 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | -0.030422 |
| 3 3 3 3 | 8 2 1 1 | 263 257 | 34710 | -0.019777 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | -0.019024 |
| 3 3 3 3 | 13 2 1 1 | 268 257 | 36035 | -0.010990 |
| 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | -0.017692 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | 0.013568 |
| 3 3 3 3 | 4 4 1 1 | 259 259 | 33670 | 0.011187 |
| 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | -0.010710 |
| 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | 0.010710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.192788
Printed all double excitations greater than 0.010645
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= 0.372435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278816 7.586976
2 0.362250 9.857321
3 0.372435 10.134463
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.899090498995008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7096 %
Double Excitation Contribution : 8.2904 %
||T1||/||T2|| : 3.3260
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 | | 0.740607 |
| 1 1 | 3 4 | 171 | | 0.497132 |
| 1 1 | 6 4 | 174 | | -0.213559 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | 0.058736 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | 0.058736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9209
Printed all single excitations greater than 0.191530
Printed all double excitations greater than 0.057586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0572 %
Double Excitation Contribution : 7.9428 %
||T1||/||T2|| : 3.4044
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 | | -0.793819 |
| 1 1 | 4 4 | 172 | | 0.373433 |
| 1 1 | 7 4 | 175 | | 0.236035 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.061407 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.056438 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | 0.061503 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | 0.061503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9164
Printed all single excitations greater than 0.191893
Printed all double excitations greater than 0.056366
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9176 %
Double Excitation Contribution : 7.0824 %
||T1||/||T2|| : 3.6221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | 0.532286 |
| 2 2 | 2 1 | 226 | | -0.367322 |
| 3 3 | 1 1 | 256 | | -0.532286 |
| 3 3 | 2 1 | 257 | | 0.367322 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | -0.012242 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | 0.014140 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | 0.030364 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | 25600 | -0.018537 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | 25378 | 0.014098 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | -0.028033 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | 25606 | 0.017772 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.021585 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | 0.014108 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.014984 |
| 2 1 2 1 | 1 22 1 4 | 225 190 | 25390 | -0.013516 |
| 2 1 2 1 | 1 30 1 4 | 225 198 | 25398 | 0.011382 |
| 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | 0.012242 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | -0.014140 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | -0.030364 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | 33071 | 0.018537 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | 32818 | -0.014098 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | 0.028033 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | 33077 | -0.017772 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.021585 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | -0.014108 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.014984 |
| 3 1 3 1 | 1 22 1 4 | 256 190 | 32830 | 0.013516 |
| 3 1 3 1 | 1 30 1 4 | 256 198 | 32838 | -0.011382 |
| 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.020718 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.049982 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.043874 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.047263 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | -0.045418 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | 27021 | -0.025168 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | 0.013878 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.027736 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | -0.016091 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.015584 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.012286 |
| 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.024621 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | 0.033772 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | -0.038533 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | 0.030422 |
| 2 2 2 2 | 8 2 1 1 | 232 226 | 27022 | 0.019777 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | 0.019024 |
| 2 2 2 2 | 13 2 1 1 | 237 226 | 28192 | 0.010990 |
| 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | 0.017692 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | -0.013568 |
| 2 2 2 2 | 4 4 1 1 | 228 228 | 26106 | -0.011187 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | 0.020146 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | -0.029977 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.032894 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | -0.036885 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | 34678 | -0.019103 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | 0.011170 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.021827 |
| 3 2 3 2 | 13 1 1 1 | 268 225 | 36003 | -0.012609 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.012499 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | -0.020146 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | 0.014564 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | -0.018369 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | 0.023175 |
| 3 2 3 2 | 8 2 1 1 | 263 226 | 34679 | 0.013636 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | 0.014795 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.029977 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | -0.014564 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | -0.032894 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | 0.018369 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | 0.036885 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | -0.023175 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | 32872 | 0.019103 |
| 3 2 3 2 | 2 8 1 1 | 257 232 | 33128 | -0.013636 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | -0.011170 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | 0.021827 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | -0.014795 |
| 3 2 3 2 | 1 13 1 1 | 256 237 | 32877 | 0.012609 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | 0.012499 |
| 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | 0.020718 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | -0.049982 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.043874 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | -0.047263 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | 0.045418 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | 34709 | 0.025168 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | -0.013878 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | 0.027736 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.016091 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | 0.015584 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | 0.012286 |
| 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | 0.024621 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | -0.033772 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | 0.038533 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | -0.030422 |
| 3 3 3 3 | 8 2 1 1 | 263 257 | 34710 | -0.019777 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | -0.019024 |
| 3 3 3 3 | 13 2 1 1 | 268 257 | 36035 | -0.010990 |
| 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | -0.017692 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | 0.013568 |
| 3 3 3 3 | 4 4 1 1 | 259 259 | 33670 | 0.011187 |
| 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | -0.010710 |
| 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | 0.010710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.192788
Printed all double excitations greater than 0.010645
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= 0.362250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278829 7.587332
2 0.362257 9.857525
Converged root to diff. -0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.909267764011375
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7406 %
Double Excitation Contribution : 8.2594 %
||T1||/||T2|| : 3.3328
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 | | 0.740731 |
| 1 1 | 3 4 | 171 | | 0.497200 |
| 1 1 | 6 4 | 174 | | -0.213561 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | 0.058574 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | 0.058574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9211
Printed all single excitations greater than 0.191563
Printed all double excitations greater than 0.057479
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0849 %
Double Excitation Contribution : 7.9151 %
||T1||/||T2|| : 3.4109
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 | | -0.793943 |
| 1 1 | 4 4 | 172 | | 0.373463 |
| 1 1 | 7 4 | 175 | | 0.236042 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.061233 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.056351 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | 0.061404 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | 0.061404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9165
Printed all single excitations greater than 0.191922
Printed all double excitations greater than 0.056268
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.278829
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278939 7.590306
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.278939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278939 7.590314
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.992586234318168
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9669 %
Double Excitation Contribution : 8.0331 %
||T1||/||T2|| : 3.3836
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 | | 0.741540 |
| 1 1 | 3 4 | 171 | | 0.497743 |
| 1 1 | 6 4 | 174 | | -0.213782 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | 0.057347 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | 0.057347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9219
Printed all single excitations greater than 0.191799
Printed all double excitations greater than 0.056685
--------------------------
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= 0.363355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2772465056 7.5442611859
2 0.3584499135 9.7539183173
3 0.3638041758 9.8996152055
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.994278648829493
@@ 1 2 -106.913075240932258
@@ 1 3 -106.907720978647674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7540 %
Double Excitation Contribution (+/-): 1.1084 % / 2.1376 %
||T1||/||T2|| : 5.4596
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 | | 0.753542 |
| 1 1 | 3 4 | 171 | | 0.510241 |
| 1 1 | 6 4 | 174 | | -0.218361 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007894 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009578 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.011049 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | -0.007511 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.009317 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.010094 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.024546 |
| 1 1 1 1 | 10 1 4 4 | 178 169 | (-) 15922 | 0.011850 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.025544 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.020007 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.011952 |
| 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.014245 |
| 1 1 1 1 | 25 1 4 4 | 193 169 | (-) 18697 | -0.007737 |
| 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | 0.007307 |
| 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | 0.009833 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.015697 |
| 1 1 1 1 | 10 3 4 4 | 178 171 | (-) 15924 | 0.007506 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.016734 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.013328 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.007325 |
| 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | -0.009991 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | -0.007722 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.013232 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.014960 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.022936 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.026160 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.023176 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.025939 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.026222 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.030061 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.024211 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.028348 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.014576 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.016810 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.014171 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.016774 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.008184 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.009853 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.008296 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.010906 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | -0.008323 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.009896 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.014763 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.017622 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.014614 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.016783 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.017598 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.020736 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.015421 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.018446 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | -0.010585 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.012215 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.009534 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.011373 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.007473 |
| 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | -0.007546 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | -0.007582 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.009432 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.013232 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.014960 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.022936 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.026160 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.023176 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.025939 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.026222 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.030061 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.024211 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.028348 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.014576 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.016810 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.014171 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.016774 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.008184 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.009853 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.008296 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.010906 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | -0.008323 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.009896 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.014763 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.017622 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.014614 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.016783 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.017598 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.020736 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.015421 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.018446 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | -0.010585 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.012215 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.009534 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.011373 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.007473 |
| 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | -0.007546 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | -0.007582 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.009432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.196727
Printed all double excitations greater than 0.007207
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0660 %
Double Excitation Contribution (+/-): 1.0742 % / 1.8598 %
||T1||/||T2|| : 5.7518
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 | | -0.760327 |
| 1 1 | 4 4 | 172 | | 0.370064 |
| 1 1 | 7 4 | 175 | | 0.270435 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 2 4 3 | 182 114 | (+) 16585 | 0.007758 |
| 1 1 1 1 | 2 8 4 3 | 170 120 | (-) 14485 | -0.009317 |
| 1 1 1 1 | 2 14 4 3 | 170 126 | (-) 14491 | 0.010800 |
| 1 1 1 1 | 2 24 4 3 | 170 136 | (-) 14501 | -0.009646 |
| 1 1 1 1 | 6 2 4 4 | 174 170 | (-) 15221 | 0.007999 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.023760 |
| 1 1 1 1 | 10 2 4 4 | 178 170 | (-) 15923 | -0.012757 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.026089 |
| 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | 0.020261 |
| 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | -0.014190 |
| 1 1 1 1 | 22 2 4 4 | 190 170 | (-) 18125 | 0.013151 |
| 1 1 1 1 | 24 2 4 4 | 192 170 | (-) 18506 | 0.007603 |
| 1 1 1 1 | 30 2 4 4 | 198 170 | (-) 19673 | -0.010672 |
| 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.011289 |
| 1 1 1 1 | 13 4 4 4 | 181 172 | (-) 16462 | -0.012086 |
| 1 1 1 1 | 16 4 4 4 | 184 172 | (-) 17008 | -0.009492 |
| 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | -0.007507 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.007102 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (+) 25370 | 0.014254 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | 0.012974 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | -0.022911 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | -0.023193 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.023937 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.026048 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | -0.023990 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | -0.026381 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.025413 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.029324 |
| 2 1 2 1 | 8 2 1 4 | 232 170 | (+) 26966 | 0.011503 |
| 2 1 2 1 | 8 2 1 4 | 232 170 | (-) 26966 | 0.013512 |
| 2 1 2 1 | 9 2 1 4 | 233 170 | (+) 27198 | -0.007724 |
| 2 1 2 1 | 9 2 1 4 | 233 170 | (-) 27198 | -0.008103 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | (+) 27431 | 0.013938 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | (-) 27431 | 0.016475 |
| 2 1 2 1 | 13 2 1 4 | 237 170 | (+) 28136 | 0.007993 |
| 2 1 2 1 | 13 2 1 4 | 237 170 | (-) 28136 | 0.009637 |
| 2 1 2 1 | 15 2 1 4 | 239 170 | (+) 28611 | 0.007959 |
| 2 1 2 1 | 15 2 1 4 | 239 170 | (-) 28611 | 0.010574 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | 0.010272 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | 0.011512 |
| 2 1 2 1 | 3 4 1 4 | 227 172 | (+) 25823 | -0.009472 |
| 2 1 2 1 | 3 4 1 4 | 227 172 | (-) 25823 | -0.012196 |
| 2 1 2 1 | 4 4 1 4 | 228 172 | (+) 26050 | 0.011621 |
| 2 1 2 1 | 4 4 1 4 | 228 172 | (-) 26050 | 0.013128 |
| 2 1 2 1 | 7 4 1 4 | 231 172 | (+) 26737 | -0.011072 |
| 2 1 2 1 | 7 4 1 4 | 231 172 | (-) 26737 | -0.013744 |
| 2 1 2 1 | 8 4 1 4 | 232 172 | (-) 26968 | -0.007085 |
| 2 1 2 1 | 10 4 1 4 | 234 172 | (-) 27433 | -0.007954 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | 0.008123 |
| 2 1 2 1 | 3 7 1 4 | 227 175 | (+) 25826 | -0.007432 |
| 2 1 2 1 | 3 7 1 4 | 227 175 | (-) 25826 | -0.006879 |
| 2 1 2 1 | 7 7 1 4 | 231 175 | (+) 26740 | -0.008031 |
| 2 1 2 1 | 7 7 1 4 | 231 175 | (-) 26740 | -0.009455 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.007102 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (+) 32810 | 0.014254 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | 0.012974 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | -0.022911 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | -0.023193 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.023937 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.026048 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | -0.023990 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | -0.026381 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.025413 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.029324 |
| 3 1 3 1 | 8 2 1 4 | 263 170 | (+) 34623 | 0.011503 |
| 3 1 3 1 | 8 2 1 4 | 263 170 | (-) 34623 | 0.013512 |
| 3 1 3 1 | 9 2 1 4 | 264 170 | (+) 34886 | -0.007724 |
| 3 1 3 1 | 9 2 1 4 | 264 170 | (-) 34886 | -0.008103 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | (+) 35150 | 0.013938 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | (-) 35150 | 0.016475 |
| 3 1 3 1 | 13 2 1 4 | 268 170 | (+) 35948 | 0.007993 |
| 3 1 3 1 | 13 2 1 4 | 268 170 | (-) 35948 | 0.009637 |
| 3 1 3 1 | 15 2 1 4 | 270 170 | (+) 36485 | 0.007959 |
| 3 1 3 1 | 15 2 1 4 | 270 170 | (-) 36485 | 0.010574 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | 0.010272 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.011512 |
| 3 1 3 1 | 3 4 1 4 | 258 172 | (+) 33325 | -0.009472 |
| 3 1 3 1 | 3 4 1 4 | 258 172 | (-) 33325 | -0.012196 |
| 3 1 3 1 | 4 4 1 4 | 259 172 | (+) 33583 | 0.011621 |
| 3 1 3 1 | 4 4 1 4 | 259 172 | (-) 33583 | 0.013128 |
| 3 1 3 1 | 7 4 1 4 | 262 172 | (+) 34363 | -0.011072 |
| 3 1 3 1 | 7 4 1 4 | 262 172 | (-) 34363 | -0.013744 |
| 3 1 3 1 | 8 4 1 4 | 263 172 | (-) 34625 | -0.007085 |
| 3 1 3 1 | 10 4 1 4 | 265 172 | (-) 35152 | -0.007954 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | 0.008123 |
| 3 1 3 1 | 3 7 1 4 | 258 175 | (+) 33328 | -0.007432 |
| 3 1 3 1 | 3 7 1 4 | 258 175 | (-) 33328 | -0.006879 |
| 3 1 3 1 | 7 7 1 4 | 262 175 | (+) 34366 | -0.008031 |
| 3 1 3 1 | 7 7 1 4 | 262 175 | (-) 34366 | -0.009455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8989
Printed all single excitations greater than 0.197044
Printed all double excitations greater than 0.006852
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7201 %
Double Excitation Contribution (+/-): 0.8864 % / 1.3935 %
||T1||/||T2|| : 6.5468
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 | | -0.229322 |
| 2 2 | 1 1 | 225 | | 0.484419 |
| 2 2 | 2 1 | 226 | | -0.378662 |
| 3 3 | 1 1 | 256 | | 0.484419 |
| 3 3 | 2 1 | 257 | | -0.378662 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.007371 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.007967 |
| 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | 0.006177 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | -0.006305 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | 0.008796 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | -0.010271 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.009479 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | -0.006085 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | -0.008942 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.007527 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.009238 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.011757 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.014652 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | -0.007261 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.010960 |
| 2 1 2 1 | 3 7 1 4 | 227 175 | (-) 25826 | -0.006360 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | (-) 25378 | -0.006296 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | -0.011483 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.012681 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | (+) 25606 | 0.008223 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | (-) 25606 | -0.009033 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.008659 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.009716 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.006484 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.007106 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.006728 |
| 2 1 2 1 | 1 22 1 4 | 225 190 | (-) 25390 | 0.006105 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | -0.006305 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | 0.008796 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | -0.010271 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.009479 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | -0.006085 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | -0.008942 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.007527 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.009238 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.011757 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.014652 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | -0.007261 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | 0.010960 |
| 3 1 3 1 | 3 7 1 4 | 258 175 | (-) 33328 | -0.006360 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | (-) 32818 | -0.006296 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | -0.011483 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.012681 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | (+) 33077 | 0.008223 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | (-) 33077 | -0.009033 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.008659 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.009716 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.006484 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.007106 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.006728 |
| 3 1 3 1 | 1 22 1 4 | 256 190 | (-) 32830 | 0.006105 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.009398 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.014671 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.016635 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.019501 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | -0.010500 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.006330 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.012387 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | -0.007273 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007113 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.007912 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.010167 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.013779 |
| 2 2 2 2 | 8 2 1 1 | 232 226 | (-) 27022 | 0.008114 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.009403 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.015921 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.019319 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.008380 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.016360 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.012958 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.017037 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.014293 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.015329 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.016340 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | (+) 34678 | -0.008063 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | (-) 34678 | -0.008473 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.008413 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.009770 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.019319 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.008380 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.020357 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.013668 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.006904 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.015671 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.008709 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.011326 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.011351 |
| 3 2 3 2 | 8 2 1 1 | 263 226 | (+) 34679 | 0.007441 |
| 3 2 3 2 | 8 2 1 1 | 263 226 | (-) 34679 | 0.006640 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.006491 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.007364 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.016360 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.012958 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.013668 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.006904 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.008517 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | 0.007287 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.017037 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.014293 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.015671 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.008709 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | 0.007287 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.009842 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.015329 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.016340 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.011326 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.011351 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | (+) 32872 | -0.008063 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | (-) 32872 | 0.008473 |
| 3 2 3 2 | 2 8 1 1 | 257 232 | (+) 33128 | 0.007441 |
| 3 2 3 2 | 2 8 1 1 | 257 232 | (-) 33128 | -0.006640 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.008413 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.009770 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | 0.006491 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.007364 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.009398 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.014671 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.016635 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.019501 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | -0.010500 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.006330 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.012387 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | -0.007273 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007113 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.007912 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.010167 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.013779 |
| 3 3 3 3 | 8 2 1 1 | 263 257 | (-) 34710 | 0.008114 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.009403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9077
Printed all single excitations greater than 0.197707
Printed all double excitations greater than 0.006040
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= 0.363804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277252 7.544406
2 0.358455 9.754051
3 0.363808 9.899714
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.907717353947575
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7540 %
Double Excitation Contribution (+/-): 1.1084 % / 2.1376 %
||T1||/||T2|| : 5.4596
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 | | 0.753542 |
| 1 1 | 3 4 | 171 | | 0.510240 |
| 1 1 | 6 4 | 174 | | -0.218361 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007894 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009578 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.011049 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | -0.007511 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.009317 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.010093 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.024546 |
| 1 1 1 1 | 10 1 4 4 | 178 169 | (-) 15922 | 0.011850 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.025544 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.020007 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.011952 |
| 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.014245 |
| 1 1 1 1 | 25 1 4 4 | 193 169 | (-) 18697 | -0.007737 |
| 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | 0.007307 |
| 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | 0.009833 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.015697 |
| 1 1 1 1 | 10 3 4 4 | 178 171 | (-) 15924 | 0.007506 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.016734 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.013328 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.007325 |
| 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | -0.009991 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | -0.007722 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.013231 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.014960 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.022936 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.026160 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.023176 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.025939 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.026222 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.030061 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.024211 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.028348 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.014576 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.016810 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.014171 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.016774 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.008184 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.009853 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.008296 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.010906 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | -0.008323 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.009896 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.014763 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.017622 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.014614 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.016783 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.017598 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.020736 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.015421 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.018446 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | -0.010585 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.012215 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.009534 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.011373 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.007473 |
| 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | -0.007546 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | -0.007582 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.009432 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.013231 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.014960 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.022936 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.026160 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.023176 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.025939 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.026222 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.030061 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.024211 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.028348 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.014576 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.016810 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.014171 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.016774 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.008184 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.009853 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.008296 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.010906 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | -0.008323 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.009896 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.014763 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.017622 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.014614 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.016783 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.017598 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.020736 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.015421 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.018446 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | -0.010585 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.012215 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.009534 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.011373 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.007473 |
| 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | -0.007546 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | -0.007582 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.009432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.196727
Printed all double excitations greater than 0.007207
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0660 %
Double Excitation Contribution (+/-): 1.0742 % / 1.8597 %
||T1||/||T2|| : 5.7518
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 | | -0.760307 |
| 1 1 | 4 4 | 172 | | 0.370053 |
| 1 1 | 7 4 | 175 | | 0.270429 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 2 4 3 | 182 114 | (+) 16585 | 0.007758 |
| 1 1 1 1 | 2 8 4 3 | 170 120 | (-) 14485 | -0.009317 |
| 1 1 1 1 | 2 14 4 3 | 170 126 | (-) 14491 | 0.010800 |
| 1 1 1 1 | 2 24 4 3 | 170 136 | (-) 14501 | -0.009646 |
| 1 1 1 1 | 6 2 4 4 | 174 170 | (-) 15221 | 0.007999 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.023759 |
| 1 1 1 1 | 10 2 4 4 | 178 170 | (-) 15923 | -0.012756 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.026088 |
| 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | 0.020260 |
| 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | -0.014190 |
| 1 1 1 1 | 22 2 4 4 | 190 170 | (-) 18125 | 0.013151 |
| 1 1 1 1 | 24 2 4 4 | 192 170 | (-) 18506 | 0.007602 |
| 1 1 1 1 | 30 2 4 4 | 198 170 | (-) 19673 | -0.010672 |
| 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.011289 |
| 1 1 1 1 | 13 4 4 4 | 181 172 | (-) 16462 | -0.012085 |
| 1 1 1 1 | 16 4 4 4 | 184 172 | (-) 17008 | -0.009492 |
| 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | -0.007506 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.007102 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (+) 25370 | 0.014254 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | 0.012973 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | -0.022910 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | -0.023192 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.023937 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.026047 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | -0.023990 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | -0.026380 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.025413 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.029323 |
| 2 1 2 1 | 8 2 1 4 | 232 170 | (+) 26966 | 0.011503 |
| 2 1 2 1 | 8 2 1 4 | 232 170 | (-) 26966 | 0.013512 |
| 2 1 2 1 | 9 2 1 4 | 233 170 | (+) 27198 | -0.007724 |
| 2 1 2 1 | 9 2 1 4 | 233 170 | (-) 27198 | -0.008103 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | (+) 27431 | 0.013937 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | (-) 27431 | 0.016475 |
| 2 1 2 1 | 13 2 1 4 | 237 170 | (+) 28136 | 0.007993 |
| 2 1 2 1 | 13 2 1 4 | 237 170 | (-) 28136 | 0.009637 |
| 2 1 2 1 | 15 2 1 4 | 239 170 | (+) 28611 | 0.007959 |
| 2 1 2 1 | 15 2 1 4 | 239 170 | (-) 28611 | 0.010573 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | 0.010272 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | 0.011511 |
| 2 1 2 1 | 3 4 1 4 | 227 172 | (+) 25823 | -0.009472 |
| 2 1 2 1 | 3 4 1 4 | 227 172 | (-) 25823 | -0.012196 |
| 2 1 2 1 | 4 4 1 4 | 228 172 | (+) 26050 | 0.011621 |
| 2 1 2 1 | 4 4 1 4 | 228 172 | (-) 26050 | 0.013127 |
| 2 1 2 1 | 7 4 1 4 | 231 172 | (+) 26737 | -0.011072 |
| 2 1 2 1 | 7 4 1 4 | 231 172 | (-) 26737 | -0.013743 |
| 2 1 2 1 | 8 4 1 4 | 232 172 | (-) 26968 | -0.007085 |
| 2 1 2 1 | 10 4 1 4 | 234 172 | (-) 27433 | -0.007954 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | 0.008124 |
| 2 1 2 1 | 3 7 1 4 | 227 175 | (+) 25826 | -0.007433 |
| 2 1 2 1 | 3 7 1 4 | 227 175 | (-) 25826 | -0.006878 |
| 2 1 2 1 | 7 7 1 4 | 231 175 | (+) 26740 | -0.008031 |
| 2 1 2 1 | 7 7 1 4 | 231 175 | (-) 26740 | -0.009455 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.007102 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (+) 32810 | 0.014254 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | 0.012973 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | -0.022910 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | -0.023192 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.023937 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.026047 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | -0.023990 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | -0.026380 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.025413 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.029323 |
| 3 1 3 1 | 8 2 1 4 | 263 170 | (+) 34623 | 0.011503 |
| 3 1 3 1 | 8 2 1 4 | 263 170 | (-) 34623 | 0.013512 |
| 3 1 3 1 | 9 2 1 4 | 264 170 | (+) 34886 | -0.007724 |
| 3 1 3 1 | 9 2 1 4 | 264 170 | (-) 34886 | -0.008103 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | (+) 35150 | 0.013937 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | (-) 35150 | 0.016475 |
| 3 1 3 1 | 13 2 1 4 | 268 170 | (+) 35948 | 0.007993 |
| 3 1 3 1 | 13 2 1 4 | 268 170 | (-) 35948 | 0.009637 |
| 3 1 3 1 | 15 2 1 4 | 270 170 | (+) 36485 | 0.007959 |
| 3 1 3 1 | 15 2 1 4 | 270 170 | (-) 36485 | 0.010573 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | 0.010272 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.011511 |
| 3 1 3 1 | 3 4 1 4 | 258 172 | (+) 33325 | -0.009472 |
| 3 1 3 1 | 3 4 1 4 | 258 172 | (-) 33325 | -0.012196 |
| 3 1 3 1 | 4 4 1 4 | 259 172 | (+) 33583 | 0.011621 |
| 3 1 3 1 | 4 4 1 4 | 259 172 | (-) 33583 | 0.013127 |
| 3 1 3 1 | 7 4 1 4 | 262 172 | (+) 34363 | -0.011072 |
| 3 1 3 1 | 7 4 1 4 | 262 172 | (-) 34363 | -0.013743 |
| 3 1 3 1 | 8 4 1 4 | 263 172 | (-) 34625 | -0.007085 |
| 3 1 3 1 | 10 4 1 4 | 265 172 | (-) 35152 | -0.007954 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | 0.008124 |
| 3 1 3 1 | 3 7 1 4 | 258 175 | (+) 33328 | -0.007433 |
| 3 1 3 1 | 3 7 1 4 | 258 175 | (-) 33328 | -0.006878 |
| 3 1 3 1 | 7 7 1 4 | 262 175 | (+) 34366 | -0.008031 |
| 3 1 3 1 | 7 7 1 4 | 262 175 | (-) 34366 | -0.009455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8988
Printed all single excitations greater than 0.197044
Printed all double excitations greater than 0.006852
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7200 %
Double Excitation Contribution (+/-): 0.8864 % / 1.3936 %
||T1||/||T2|| : 6.5467
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 | | -0.229383 |
| 2 2 | 1 1 | 225 | | 0.484407 |
| 2 2 | 2 1 | 226 | | -0.378653 |
| 3 3 | 1 1 | 256 | | 0.484407 |
| 3 3 | 2 1 | 257 | | -0.378653 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.007373 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.007969 |
| 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | 0.006179 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | -0.006305 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | 0.008797 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | -0.010273 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.009482 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | -0.006087 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | -0.008944 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.007529 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.009240 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.011757 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.014652 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | -0.007261 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.010961 |
| 2 1 2 1 | 3 7 1 4 | 227 175 | (-) 25826 | -0.006361 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | (-) 25378 | -0.006296 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | -0.011483 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.012681 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | (+) 25606 | 0.008223 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | (-) 25606 | -0.009033 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.008658 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.009716 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.006484 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.007106 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.006727 |
| 2 1 2 1 | 1 22 1 4 | 225 190 | (-) 25390 | 0.006105 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | -0.006305 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | 0.008797 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | -0.010273 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.009482 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | -0.006087 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | -0.008944 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.007529 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.009240 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.011757 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.014652 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | -0.007261 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | 0.010961 |
| 3 1 3 1 | 3 7 1 4 | 258 175 | (-) 33328 | -0.006361 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | (-) 32818 | -0.006296 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | -0.011483 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.012681 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | (+) 33077 | 0.008223 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | (-) 33077 | -0.009033 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.008658 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.009716 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.006484 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.007106 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.006727 |
| 3 1 3 1 | 1 22 1 4 | 256 190 | (-) 32830 | 0.006105 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.009397 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.014671 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.016635 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.019501 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | -0.010500 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.006330 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.012387 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | -0.007273 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007113 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.007912 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.010167 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.013779 |
| 2 2 2 2 | 8 2 1 1 | 232 226 | (-) 27022 | 0.008114 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.009403 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.015921 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.019319 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.008380 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.016360 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.012957 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.017037 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.014293 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.015329 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.016340 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | (+) 34678 | -0.008063 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | (-) 34678 | -0.008473 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.008413 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.009770 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.019319 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.008380 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.020356 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.013667 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.006904 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.015671 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.008709 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.011326 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.011350 |
| 3 2 3 2 | 8 2 1 1 | 263 226 | (+) 34679 | 0.007440 |
| 3 2 3 2 | 8 2 1 1 | 263 226 | (-) 34679 | 0.006640 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.006491 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.007363 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.016360 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.012957 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.013667 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.006904 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.008516 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | 0.007287 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.017037 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.014293 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.015671 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.008709 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | 0.007287 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.009842 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.015329 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.016340 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.011326 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.011350 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | (+) 32872 | -0.008063 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | (-) 32872 | 0.008473 |
| 3 2 3 2 | 2 8 1 1 | 257 232 | (+) 33128 | 0.007440 |
| 3 2 3 2 | 2 8 1 1 | 257 232 | (-) 33128 | -0.006640 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.008413 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.009770 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | 0.006491 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.007363 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.009397 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.014671 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.016635 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.019501 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | -0.010500 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.006330 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.012387 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | -0.007273 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007113 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.007912 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.010167 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.013779 |
| 3 3 3 3 | 8 2 1 1 | 263 257 | (-) 34710 | 0.008114 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.009403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9077
Printed all single excitations greater than 0.197707
Printed all double excitations greater than 0.006040
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= 0.358455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277262 7.544692
2 0.358458 9.754149
Converged root to diff. -0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.913066754091972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7604 %
Double Excitation Contribution (+/-): 1.1059 % / 2.1337 %
||T1||/||T2|| : 5.4652
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 | | 0.753572 |
| 1 1 | 3 4 | 171 | | 0.510247 |
| 1 1 | 6 4 | 174 | | -0.218349 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007891 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009573 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.011045 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | -0.007509 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.009316 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.010076 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.024506 |
| 1 1 1 1 | 10 1 4 4 | 178 169 | (-) 15922 | 0.011837 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.025522 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.019995 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.011945 |
| 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.014239 |
| 1 1 1 1 | 25 1 4 4 | 193 169 | (-) 18697 | -0.007734 |
| 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | 0.007305 |
| 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | 0.009832 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.015675 |
| 1 1 1 1 | 10 3 4 4 | 178 171 | (-) 15924 | 0.007498 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.016720 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.013320 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.007322 |
| 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | -0.009987 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | -0.007712 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.013204 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.014930 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.022893 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.026113 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.023137 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.025899 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.026185 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.030022 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.024188 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.028324 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.014564 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.016797 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.014166 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.016769 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.008182 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.009851 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.008295 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.010905 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | -0.008309 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.009879 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.014739 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.017595 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.014592 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.016761 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.017576 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.020713 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.015407 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.018433 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | -0.010577 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.012207 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.009531 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.011370 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.007472 |
| 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | -0.007536 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | -0.007573 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.009423 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.013204 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.014930 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.022893 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.026113 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.023137 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.025899 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.026185 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.030022 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.024188 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.028324 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.014564 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.016797 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.014166 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.016769 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.008182 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.009851 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.008295 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.010905 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | -0.008309 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.009879 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.014739 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.017595 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.014592 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.016761 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.017576 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.020713 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.015407 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.018433 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | -0.010577 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.012207 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.009531 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.011370 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.007472 |
| 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | -0.007536 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | -0.007573 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.009423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.196734
Printed all double excitations greater than 0.007200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0713 %
Double Excitation Contribution (+/-): 1.0720 % / 1.8567 %
||T1||/||T2|| : 5.7571
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 | | -0.760330 |
| 1 1 | 4 4 | 172 | | 0.370066 |
| 1 1 | 7 4 | 175 | | 0.270402 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 2 4 3 | 182 114 | (+) 16585 | 0.007755 |
| 1 1 1 1 | 2 8 4 3 | 170 120 | (-) 14485 | -0.009313 |
| 1 1 1 1 | 2 14 4 3 | 170 126 | (-) 14491 | 0.010796 |
| 1 1 1 1 | 2 24 4 3 | 170 136 | (-) 14501 | -0.009643 |
| 1 1 1 1 | 6 2 4 4 | 174 170 | (-) 15221 | 0.007986 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.023726 |
| 1 1 1 1 | 10 2 4 4 | 178 170 | (-) 15923 | -0.012744 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.026066 |
| 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | 0.020249 |
| 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | -0.014184 |
| 1 1 1 1 | 22 2 4 4 | 190 170 | (-) 18125 | 0.013145 |
| 1 1 1 1 | 24 2 4 4 | 192 170 | (-) 18506 | 0.007601 |
| 1 1 1 1 | 30 2 4 4 | 198 170 | (-) 19673 | -0.010670 |
| 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.011275 |
| 1 1 1 1 | 13 4 4 4 | 181 172 | (-) 16462 | -0.012077 |
| 1 1 1 1 | 16 4 4 4 | 184 172 | (-) 17008 | -0.009487 |
| 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | -0.007500 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.007093 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (+) 25370 | 0.014224 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | 0.012949 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | -0.022870 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | -0.023154 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.023901 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.026012 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | -0.023959 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | -0.026348 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.025392 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.029301 |
| 2 1 2 1 | 8 2 1 4 | 232 170 | (+) 26966 | 0.011494 |
| 2 1 2 1 | 8 2 1 4 | 232 170 | (-) 26966 | 0.013502 |
| 2 1 2 1 | 9 2 1 4 | 233 170 | (+) 27198 | -0.007719 |
| 2 1 2 1 | 9 2 1 4 | 233 170 | (-) 27198 | -0.008099 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | (+) 27431 | 0.013932 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | (-) 27431 | 0.016468 |
| 2 1 2 1 | 13 2 1 4 | 237 170 | (+) 28136 | 0.007991 |
| 2 1 2 1 | 13 2 1 4 | 237 170 | (-) 28136 | 0.009634 |
| 2 1 2 1 | 15 2 1 4 | 239 170 | (+) 28611 | 0.007957 |
| 2 1 2 1 | 15 2 1 4 | 239 170 | (-) 28611 | 0.010571 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | 0.010256 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | 0.011495 |
| 2 1 2 1 | 3 4 1 4 | 227 172 | (+) 25823 | -0.009458 |
| 2 1 2 1 | 3 4 1 4 | 227 172 | (-) 25823 | -0.012182 |
| 2 1 2 1 | 4 4 1 4 | 228 172 | (+) 26050 | 0.011608 |
| 2 1 2 1 | 4 4 1 4 | 228 172 | (-) 26050 | 0.013114 |
| 2 1 2 1 | 7 4 1 4 | 231 172 | (+) 26737 | -0.011063 |
| 2 1 2 1 | 7 4 1 4 | 231 172 | (-) 26737 | -0.013734 |
| 2 1 2 1 | 8 4 1 4 | 232 172 | (-) 26968 | -0.007080 |
| 2 1 2 1 | 10 4 1 4 | 234 172 | (-) 27433 | -0.007951 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | 0.008114 |
| 2 1 2 1 | 3 7 1 4 | 227 175 | (+) 25826 | -0.007425 |
| 2 1 2 1 | 3 7 1 4 | 227 175 | (-) 25826 | -0.006872 |
| 2 1 2 1 | 7 7 1 4 | 231 175 | (+) 26740 | -0.008025 |
| 2 1 2 1 | 7 7 1 4 | 231 175 | (-) 26740 | -0.009449 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.007093 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (+) 32810 | 0.014224 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | 0.012949 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | -0.022870 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | -0.023154 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.023901 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.026012 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | -0.023959 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | -0.026348 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.025392 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.029301 |
| 3 1 3 1 | 8 2 1 4 | 263 170 | (+) 34623 | 0.011494 |
| 3 1 3 1 | 8 2 1 4 | 263 170 | (-) 34623 | 0.013502 |
| 3 1 3 1 | 9 2 1 4 | 264 170 | (+) 34886 | -0.007719 |
| 3 1 3 1 | 9 2 1 4 | 264 170 | (-) 34886 | -0.008099 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | (+) 35150 | 0.013932 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | (-) 35150 | 0.016468 |
| 3 1 3 1 | 13 2 1 4 | 268 170 | (+) 35948 | 0.007991 |
| 3 1 3 1 | 13 2 1 4 | 268 170 | (-) 35948 | 0.009634 |
| 3 1 3 1 | 15 2 1 4 | 270 170 | (+) 36485 | 0.007957 |
| 3 1 3 1 | 15 2 1 4 | 270 170 | (-) 36485 | 0.010571 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | 0.010256 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.011495 |
| 3 1 3 1 | 3 4 1 4 | 258 172 | (+) 33325 | -0.009458 |
| 3 1 3 1 | 3 4 1 4 | 258 172 | (-) 33325 | -0.012182 |
| 3 1 3 1 | 4 4 1 4 | 259 172 | (+) 33583 | 0.011608 |
| 3 1 3 1 | 4 4 1 4 | 259 172 | (-) 33583 | 0.013114 |
| 3 1 3 1 | 7 4 1 4 | 262 172 | (+) 34363 | -0.011063 |
| 3 1 3 1 | 7 4 1 4 | 262 172 | (-) 34363 | -0.013734 |
| 3 1 3 1 | 8 4 1 4 | 263 172 | (-) 34625 | -0.007080 |
| 3 1 3 1 | 10 4 1 4 | 265 172 | (-) 35152 | -0.007951 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | 0.008114 |
| 3 1 3 1 | 3 7 1 4 | 258 175 | (+) 33328 | -0.007425 |
| 3 1 3 1 | 3 7 1 4 | 258 175 | (-) 33328 | -0.006872 |
| 3 1 3 1 | 7 7 1 4 | 262 175 | (+) 34366 | -0.008025 |
| 3 1 3 1 | 7 7 1 4 | 262 175 | (-) 34366 | -0.009449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8988
Printed all single excitations greater than 0.197050
Printed all double excitations greater than 0.006845
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.277262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277336 7.546685
Converged root to diff. -0.000073 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.994189577349701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8627 %
Double Excitation Contribution (+/-): 1.0632 % / 2.0741 %
||T1||/||T2|| : 5.5565
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 | | 0.753820 |
| 1 1 | 3 4 | 171 | | 0.510472 |
| 1 1 | 6 4 | 174 | | -0.218405 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007858 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009507 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.011008 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | -0.007486 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.009325 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.009826 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.023930 |
| 1 1 1 1 | 10 1 4 4 | 178 169 | (-) 15922 | 0.011652 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.025193 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.019851 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.011884 |
| 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.014183 |
| 1 1 1 1 | 25 1 4 4 | 193 169 | (-) 18697 | -0.007719 |
| 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | 0.007315 |
| 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | 0.009865 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.015322 |
| 1 1 1 1 | 10 3 4 4 | 178 171 | (-) 15924 | 0.007386 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.016518 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.013232 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.007289 |
| 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | -0.009950 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | -0.007547 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.012697 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.014443 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.022131 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.025379 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.022484 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.025267 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.025544 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.029400 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.023815 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.027955 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.014345 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.016584 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.014080 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.016686 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.008160 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.009830 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.008292 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.010899 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | -0.007998 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.009575 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.014268 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.017137 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.014193 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.016373 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.017174 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.020325 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.015181 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.018210 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | -0.010432 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.012068 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.009476 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.011318 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.007468 |
| 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | -0.007357 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | -0.007411 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.009273 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | 0.007113 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.012697 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.014443 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.022131 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.025379 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.022484 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.025267 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.025544 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.029400 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.023815 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.027955 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.014345 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.016584 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.014080 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.016686 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.008160 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.009830 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.008292 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.010899 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | -0.007998 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.009575 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.014268 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.017137 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.014193 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.016373 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.017174 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.020325 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.015181 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.018210 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | -0.010432 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.012068 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.009476 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.011318 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.007468 |
| 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | -0.007357 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | -0.007411 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.009273 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | 0.007113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
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.
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= 0.386259
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3032112735 8.2507984588
2 0.3504396762 9.5359486706
3 0.3856748178 10.4947456466
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.968313881015007
@@ 2 2 -106.921085478302615
@@ 2 3 -106.885850336695825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2166 %
Double Excitation Contribution : 7.7834 %
||T1||/||T2|| : 3.4421
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 | | 0.746834 |
| 1 2 | 3 1 | 127 | | 0.492344 |
| 1 2 | 6 1 | 130 | | -0.206567 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.064616 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.062441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9224
Printed all single excitations greater than 0.192059
Printed all double excitations greater than 0.055798
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1321 %
Double Excitation Contribution : 7.8679 %
||T1||/||T2|| : 3.4220
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 | | 0.748541 |
| 2 1 | 2 4 | 95 | | -0.517584 |
| 2 1 | 3 4 | 96 | | 0.208386 |
| 2 1 | 4 4 | 97 | | -0.202437 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.056953 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | 0.056718 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.057718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.191971
Printed all double excitations greater than 0.056100
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6524 %
Double Excitation Contribution : 7.3476 %
||T1||/||T2|| : 3.5510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 126 | | 0.798138 |
| 1 2 | 4 1 | 128 | | -0.379989 |
| 1 2 | 7 1 | 131 | | -0.234188 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | -0.060315 |
| 2 1 1 1 | 17 16 4 4 | 110 184 | 35978 | 0.061329 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | -0.068345 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | -0.057420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9228
Printed all single excitations greater than 0.192512
Printed all double excitations greater than 0.054213
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= 0.385675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303210 8.250768
2 0.350438 9.535912
3 0.385673 10.494708
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.885851713991372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2166 %
Double Excitation Contribution : 7.7834 %
||T1||/||T2|| : 3.4421
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 | | 0.746834 |
| 1 2 | 3 1 | 127 | | 0.492344 |
| 1 2 | 6 1 | 130 | | -0.206567 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.064616 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.062441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9224
Printed all single excitations greater than 0.192059
Printed all double excitations greater than 0.055798
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1321 %
Double Excitation Contribution : 7.8679 %
||T1||/||T2|| : 3.4220
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 | | 0.748541 |
| 2 1 | 2 4 | 95 | | -0.517584 |
| 2 1 | 3 4 | 96 | | 0.208386 |
| 2 1 | 4 4 | 97 | | -0.202437 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.056953 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | 0.056718 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.057718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.191971
Printed all double excitations greater than 0.056100
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6524 %
Double Excitation Contribution : 7.3476 %
||T1||/||T2|| : 3.5510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 126 | | 0.798139 |
| 1 2 | 4 1 | 128 | | -0.379989 |
| 1 2 | 7 1 | 131 | | -0.234188 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | -0.060315 |
| 2 1 1 1 | 17 16 4 4 | 110 184 | 35978 | 0.061329 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | -0.068345 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | -0.057420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9228
Printed all single excitations greater than 0.192512
Printed all double excitations greater than 0.054213
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= 0.350438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303213 8.250838
2 0.350468 9.536726
Converged root to diff. -0.000030 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.921056912022237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2958 %
Double Excitation Contribution : 7.7042 %
||T1||/||T2|| : 3.4612
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 | | 0.747187 |
| 1 2 | 3 1 | 127 | | 0.492537 |
| 1 2 | 6 1 | 130 | | -0.206624 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.064227 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.062206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9228
Printed all single excitations greater than 0.192141
Printed all double excitations greater than 0.055513
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2204 %
Double Excitation Contribution : 7.7796 %
||T1||/||T2|| : 3.4430
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 | | 0.748996 |
| 2 1 | 2 4 | 95 | | -0.517747 |
| 2 1 | 3 4 | 96 | | 0.208483 |
| 2 1 | 4 4 | 97 | | -0.202419 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.056650 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | 0.056225 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.057418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.192063
Printed all double excitations greater than 0.055784
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.303213
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303215 8.250906
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.968309932737640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3941 %
Double Excitation Contribution : 7.6059 %
||T1||/||T2|| : 3.4853
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 | | 0.747616 |
| 1 2 | 3 1 | 127 | | 0.492771 |
| 1 2 | 6 1 | 130 | | -0.206697 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.063739 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.061910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9232
Printed all single excitations greater than 0.192244
Printed all double excitations greater than 0.055158
*******************************************************************************
--------------------------
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= 0.383452
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3007780140 8.1845861014
2 0.3486729994 9.4878749511
3 0.3832546239 10.4288888211
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.970747140450257
@@ 2 2 -106.922852155043415
@@ 2 3 -106.888270530574829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3315 %
Double Excitation Contribution (+/-): 0.7458 % / 1.9227 %
||T1||/||T2|| : 6.0394
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 | | 0.754428 |
| 1 2 | 3 1 | 127 | | 0.504111 |
| 1 2 | 6 1 | 130 | | -0.212878 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | 0.008835 |
| 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | -0.010261 |
| 2 1 1 1 | 31 14 4 4 | 124 182 | (-) 35600 | 0.007309 |
| 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.014497 |
| 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.025717 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.027041 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.031030 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.030934 |
| 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | 0.018638 |
| 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | -0.008962 |
| 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | 0.019765 |
| 2 1 1 1 | 29 15 1 4 | 29 183 | (-) 35701 | 0.011566 |
| 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | 0.011299 |
| 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.008457 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.012307 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.013926 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.021403 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.024365 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.021684 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.024314 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.024613 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.028152 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.022744 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.026274 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | -0.013700 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | 0.015894 |
| 2 1 1 1 | 25 15 2 4 | 56 183 | (-) 35728 | -0.006816 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | -0.013297 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | 0.015905 |
| 2 1 1 1 | 29 15 2 4 | 60 183 | (+) 35732 | -0.007599 |
| 2 1 1 1 | 29 15 2 4 | 60 183 | (-) 35732 | 0.009175 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (+) 35734 | -0.007661 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | 0.009115 |
| 2 1 1 1 | 17 16 4 4 | 110 184 | (-) 35978 | -0.006869 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.007731 |
| 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | -0.006896 |
| 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | 0.009230 |
| 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | -0.016636 |
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.017248 |
| 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | -0.020646 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | 0.019878 |
| 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | 0.013069 |
| 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.013160 |
| 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | 0.007751 |
| 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.007626 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | -0.007613 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | 0.009100 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | 0.013590 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | -0.016244 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.013429 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.015505 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | 0.016358 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | -0.019264 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | -0.014238 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | 0.016837 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | -0.009912 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | 0.011504 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.008841 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.010669 |
| 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | 0.007259 |
| 2 1 1 1 | 14 22 3 4 | 76 190 | (-) 37120 | 0.006569 |
| 2 1 1 1 | 15 22 3 4 | 77 190 | (-) 37121 | -0.006597 |
| 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | 0.008742 |
| 2 1 1 1 | 19 22 3 4 | 81 190 | (-) 37125 | -0.007657 |
| 2 1 1 1 | 14 22 4 4 | 107 190 | (-) 37151 | 0.007028 |
| 2 1 1 1 | 16 22 4 4 | 109 190 | (+) 37153 | -0.006935 |
| 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | 0.008852 |
| 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | -0.018518 |
| 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | -0.011289 |
| 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.017500 |
| 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | 0.011108 |
| 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | -0.007769 |
| 2 1 1 1 | 26 39 4 4 | 119 207 | (+) 40495 | -0.007746 |
| 2 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.009332 |
| 2 1 1 1 | 27 45 3 4 | 89 213 | (+) 41641 | 0.006652 |
| 2 1 1 1 | 11 55 3 4 | 73 223 | (-) 43585 | 0.007577 |
| 1 1 2 1 | 34 14 1 4 | 158 182 | (-) 35634 | 0.006748 |
| 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | -0.021084 |
| 1 1 2 1 | 42 14 1 4 | 166 182 | (-) 35642 | -0.009226 |
| 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.019723 |
| 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | 0.015462 |
| 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | -0.009438 |
| 1 1 2 1 | 54 14 1 4 | 178 182 | (-) 35654 | 0.010459 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | (-) 36012 | 0.006778 |
| 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | -0.013150 |
| 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | 0.012643 |
| 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | 0.010156 |
| 1 1 2 1 | 38 17 1 4 | 162 185 | (-) 36226 | 0.007413 |
| 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | 0.006984 |
| 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | 0.013538 |
| 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | 0.008822 |
| 4 1 3 1 | 6 14 1 4 | 186 182 | (-) 35662 | -0.007779 |
| 4 1 3 1 | 3 27 1 4 | 183 195 | (+) 38207 | -0.008352 |
| 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.007577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.197313
Printed all double excitations greater than 0.006534
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0816 %
Double Excitation Contribution (+/-): 0.9326 % / 1.9858 %
||T1||/||T2|| : 5.7676
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 | | 0.754887 |
| 2 1 | 2 4 | 95 | | -0.538399 |
| 2 1 | 3 4 | 96 | | 0.222751 |
| 2 1 | 4 4 | 97 | | -0.220655 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.006961 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.009477 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.007809 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.010836 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.009414 |
| 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.008337 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.009205 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.025767 |
| 2 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.012196 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.025915 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.013566 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.014485 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.023002 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024884 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.023854 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.026047 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.025256 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.028062 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.024986 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.028680 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.012931 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.014934 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.013969 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.016401 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.008026 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.009614 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.008070 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.010623 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.016810 |
| 2 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | 0.007695 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.017360 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.013644 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.008046 |
| 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.009892 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.007956 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.016053 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.010430 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.016496 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.012863 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.019844 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.016104 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.018974 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | 0.009410 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.011581 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.009964 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011512 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007590 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.008935 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.009697 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.015670 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.017122 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.015324 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.017027 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.018025 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.020029 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.016278 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.018968 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.010152 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.011480 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009720 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011420 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007524 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | 0.006851 |
| 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007315 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007701 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.019944 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.012963 |
| 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.013535 |
| 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.007224 |
| 1 1 2 1 | 11 25 1 3 | 135 137 | (-) 26791 | 0.006835 |
| 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | -0.010080 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.013676 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.014115 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.024365 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.020947 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.025879 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.022554 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.027954 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.024921 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.028807 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | -0.012587 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | 0.014944 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.014114 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.016473 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | -0.008164 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.009665 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | 0.007609 |
| 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | 0.007644 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | -0.008247 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | 0.010691 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | 0.007579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197060
Printed all double excitations greater than 0.006833
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3997 %
Double Excitation Contribution (+/-): 0.7350 % / 1.8653 %
||T1||/||T2|| : 6.1203
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 | | -0.206029 |
| 1 2 | 2 1 | 126 | | 0.792618 |
| 1 2 | 4 1 | 128 | | -0.403040 |
| 1 2 | 7 1 | 131 | | -0.257187 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.033212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.197383
Printed all double excitations greater than 0.032251
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= 0.383255
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.300776 8.184536
2 0.348671 9.487819
3 0.383253 10.428841
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.888272304646833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3315 %
Double Excitation Contribution (+/-): 0.7459 % / 1.9227 %
||T1||/||T2|| : 6.0394
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 | | 0.754428 |
| 1 2 | 3 1 | 127 | | 0.504112 |
| 1 2 | 6 1 | 130 | | -0.212878 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | 0.008835 |
| 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | -0.010261 |
| 2 1 1 1 | 31 14 4 4 | 124 182 | (-) 35600 | 0.007309 |
| 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.014497 |
| 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.025717 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.027041 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.031030 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.030934 |
| 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | 0.018638 |
| 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | -0.008962 |
| 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | 0.019765 |
| 2 1 1 1 | 29 15 1 4 | 29 183 | (-) 35701 | 0.011566 |
| 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | 0.011299 |
| 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.008457 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.012307 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.013926 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.021403 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.024365 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.021684 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.024314 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.024613 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.028152 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.022744 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.026274 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | -0.013700 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | 0.015894 |
| 2 1 1 1 | 25 15 2 4 | 56 183 | (-) 35728 | -0.006816 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | -0.013297 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | 0.015905 |
| 2 1 1 1 | 29 15 2 4 | 60 183 | (+) 35732 | -0.007599 |
| 2 1 1 1 | 29 15 2 4 | 60 183 | (-) 35732 | 0.009175 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (+) 35734 | -0.007661 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | 0.009115 |
| 2 1 1 1 | 17 16 4 4 | 110 184 | (-) 35978 | -0.006869 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.007731 |
| 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | -0.006896 |
| 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | 0.009230 |
| 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | -0.016636 |
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.017248 |
| 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | -0.020646 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | 0.019878 |
| 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | 0.013069 |
| 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.013160 |
| 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | 0.007751 |
| 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.007626 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | -0.007613 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | 0.009100 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | 0.013590 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | -0.016244 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.013429 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.015505 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | 0.016358 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | -0.019264 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | -0.014238 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | 0.016837 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | -0.009912 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | 0.011504 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.008841 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.010669 |
| 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | 0.007259 |
| 2 1 1 1 | 14 22 3 4 | 76 190 | (-) 37120 | 0.006569 |
| 2 1 1 1 | 15 22 3 4 | 77 190 | (-) 37121 | -0.006597 |
| 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | 0.008742 |
| 2 1 1 1 | 19 22 3 4 | 81 190 | (-) 37125 | -0.007657 |
| 2 1 1 1 | 14 22 4 4 | 107 190 | (-) 37151 | 0.007028 |
| 2 1 1 1 | 16 22 4 4 | 109 190 | (+) 37153 | -0.006935 |
| 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | 0.008852 |
| 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | -0.018518 |
| 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | -0.011289 |
| 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.017500 |
| 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | 0.011108 |
| 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | -0.007769 |
| 2 1 1 1 | 26 39 4 4 | 119 207 | (+) 40495 | -0.007746 |
| 2 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.009332 |
| 2 1 1 1 | 27 45 3 4 | 89 213 | (+) 41641 | 0.006652 |
| 2 1 1 1 | 11 55 3 4 | 73 223 | (-) 43585 | 0.007577 |
| 1 1 2 1 | 34 14 1 4 | 158 182 | (-) 35634 | 0.006748 |
| 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | -0.021084 |
| 1 1 2 1 | 42 14 1 4 | 166 182 | (-) 35642 | -0.009226 |
| 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.019723 |
| 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | 0.015462 |
| 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | -0.009438 |
| 1 1 2 1 | 54 14 1 4 | 178 182 | (-) 35654 | 0.010459 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | (-) 36012 | 0.006778 |
| 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | -0.013150 |
| 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | 0.012643 |
| 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | 0.010156 |
| 1 1 2 1 | 38 17 1 4 | 162 185 | (-) 36226 | 0.007413 |
| 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | 0.006984 |
| 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | 0.013538 |
| 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | 0.008822 |
| 4 1 3 1 | 6 14 1 4 | 186 182 | (-) 35662 | -0.007779 |
| 4 1 3 1 | 3 27 1 4 | 183 195 | (+) 38207 | -0.008352 |
| 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.007577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.197313
Printed all double excitations greater than 0.006534
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0816 %
Double Excitation Contribution (+/-): 0.9326 % / 1.9858 %
||T1||/||T2|| : 5.7676
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 | | 0.754887 |
| 2 1 | 2 4 | 95 | | -0.538399 |
| 2 1 | 3 4 | 96 | | 0.222751 |
| 2 1 | 4 4 | 97 | | -0.220655 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.006961 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.009477 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.007809 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.010836 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.009414 |
| 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.008337 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.009205 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.025767 |
| 2 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.012196 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.025915 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.013566 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.014485 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.023002 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024884 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.023854 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.026047 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.025256 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.028062 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.024986 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.028680 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.012931 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.014934 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.013969 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.016401 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.008026 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.009614 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.008070 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.010623 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.016810 |
| 2 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | 0.007695 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.017360 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.013644 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.008046 |
| 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.009892 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.007956 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.016053 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.010430 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.016496 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.012863 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.019844 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.016104 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.018974 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | 0.009410 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.011581 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.009964 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011512 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007590 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.008935 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.009697 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.015670 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.017122 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.015324 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.017027 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.018025 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.020029 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.016278 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.018968 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.010152 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.011480 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009720 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011420 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007524 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | 0.006851 |
| 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007315 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007701 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.019944 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.012963 |
| 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.013535 |
| 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.007224 |
| 1 1 2 1 | 11 25 1 3 | 135 137 | (-) 26791 | 0.006835 |
| 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | -0.010080 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.013676 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.014115 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.024365 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.020947 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.025879 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.022554 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.027954 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.024921 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.028807 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | -0.012587 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | 0.014944 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.014114 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.016473 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | -0.008164 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.009665 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | 0.007609 |
| 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | 0.007644 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | -0.008247 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | 0.010691 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | 0.007579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197060
Printed all double excitations greater than 0.006833
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3997 %
Double Excitation Contribution (+/-): 0.7350 % / 1.8653 %
||T1||/||T2|| : 6.1203
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 | | -0.206028 |
| 1 2 | 2 1 | 126 | | 0.792618 |
| 1 2 | 4 1 | 128 | | -0.403040 |
| 1 2 | 7 1 | 131 | | -0.257188 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.033212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.197383
Printed all double excitations greater than 0.032251
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= 0.348671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.300760 8.184089
2 0.348686 9.488219
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.922839523103960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3616 %
Double Excitation Contribution (+/-): 0.7356 % / 1.9027 %
||T1||/||T2|| : 6.0747
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 | | 0.754567 |
| 1 2 | 3 1 | 127 | | 0.504184 |
| 1 2 | 6 1 | 130 | | -0.212887 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | 0.008812 |
| 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | -0.010248 |
| 2 1 1 1 | 31 14 4 4 | 124 182 | (-) 35600 | 0.007314 |
| 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.014345 |
| 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.025487 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.026835 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.030834 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.030812 |
| 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | 0.018570 |
| 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | -0.008947 |
| 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | 0.019737 |
| 2 1 1 1 | 29 15 1 4 | 29 183 | (-) 35701 | 0.011559 |
| 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | 0.011299 |
| 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.008469 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.012127 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.013751 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.021134 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.024103 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.021448 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.024084 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.024389 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.027934 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.022611 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.026143 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | -0.013627 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | 0.015821 |
| 2 1 1 1 | 25 15 2 4 | 56 183 | (-) 35728 | -0.006804 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | -0.013270 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | 0.015877 |
| 2 1 1 1 | 29 15 2 4 | 60 183 | (+) 35732 | -0.007594 |
| 2 1 1 1 | 29 15 2 4 | 60 183 | (-) 35732 | 0.009170 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (+) 35734 | -0.007663 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | 0.009117 |
| 2 1 1 1 | 17 16 4 4 | 110 184 | (-) 35978 | -0.006829 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.007704 |
| 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | -0.006887 |
| 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | 0.009137 |
| 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | -0.016493 |
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.017121 |
| 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | -0.020522 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | 0.019802 |
| 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | 0.013025 |
| 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.013141 |
| 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | 0.007746 |
| 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.007625 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | -0.007508 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | 0.008993 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | 0.013429 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | -0.016083 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.013289 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.015366 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | 0.016219 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | -0.019128 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | -0.014158 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | 0.016758 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | -0.009863 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | 0.011456 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.008822 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.010649 |
| 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | 0.007161 |
| 2 1 1 1 | 14 22 3 4 | 76 190 | (-) 37120 | 0.006514 |
| 2 1 1 1 | 15 22 3 4 | 77 190 | (-) 37121 | -0.006549 |
| 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | 0.008692 |
| 2 1 1 1 | 19 22 3 4 | 81 190 | (-) 37125 | -0.007630 |
| 2 1 1 1 | 14 22 4 4 | 107 190 | (-) 37151 | 0.006966 |
| 2 1 1 1 | 16 22 4 4 | 109 190 | (+) 37153 | -0.006881 |
| 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | 0.008800 |
| 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | -0.018288 |
| 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | -0.011154 |
| 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.017381 |
| 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | 0.011035 |
| 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | -0.007757 |
| 2 1 1 1 | 26 39 4 4 | 119 207 | (+) 40495 | -0.007722 |
| 2 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.009315 |
| 2 1 1 1 | 27 45 3 4 | 89 213 | (+) 41641 | 0.006638 |
| 2 1 1 1 | 11 55 3 4 | 73 223 | (-) 43585 | 0.007573 |
| 1 1 2 1 | 34 14 1 4 | 158 182 | (-) 35634 | 0.006645 |
| 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | -0.020853 |
| 1 1 2 1 | 42 14 1 4 | 166 182 | (-) 35642 | -0.009156 |
| 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.019607 |
| 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | 0.015413 |
| 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | -0.009413 |
| 1 1 2 1 | 54 14 1 4 | 178 182 | (-) 35654 | 0.010441 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | (-) 36012 | 0.006749 |
| 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | -0.013012 |
| 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | 0.012573 |
| 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | 0.010125 |
| 1 1 2 1 | 38 17 1 4 | 162 185 | (-) 36226 | 0.007399 |
| 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | 0.006961 |
| 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | 0.013487 |
| 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | 0.008789 |
| 4 1 3 1 | 6 14 1 4 | 186 182 | (-) 35662 | -0.007791 |
| 4 1 3 1 | 3 27 1 4 | 183 195 | (+) 38207 | -0.008278 |
| 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.007573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.197344
Printed all double excitations greater than 0.006497
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1178 %
Double Excitation Contribution (+/-): 0.9191 % / 1.9631 %
||T1||/||T2|| : 5.8048
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 | | 0.755081 |
| 2 1 | 2 4 | 95 | | -0.538460 |
| 2 1 | 3 4 | 96 | | 0.222829 |
| 2 1 | 4 4 | 97 | | -0.220586 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.006938 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.009452 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.007799 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.010823 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.009420 |
| 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.008225 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.009118 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.025518 |
| 2 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.012121 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.025780 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.013352 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.014286 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.022685 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024583 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.023577 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.025783 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.024995 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.027809 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.024828 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.028524 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.012848 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.014852 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.013936 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.016368 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.008018 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.009605 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.008070 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.010620 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.016664 |
| 2 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | 0.007651 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.017279 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.013610 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.008032 |
| 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.009878 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.007831 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.015879 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.010320 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.016346 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.012757 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.019698 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.016013 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.018885 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | 0.009363 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.011527 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.009943 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011491 |
| 2 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.006804 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007586 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.008808 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.009581 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.015482 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.016947 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.015162 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.016873 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.017867 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.019879 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.016186 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.018878 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.010096 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.011426 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009699 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011399 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007521 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | 0.006832 |
| 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007281 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007662 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.019887 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.012935 |
| 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.013516 |
| 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.007218 |
| 1 1 2 1 | 11 25 1 3 | 135 137 | (-) 26791 | 0.006832 |
| 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | -0.010093 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.013470 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.013923 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.024065 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.020705 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.025618 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.022328 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.027703 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.024765 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.028651 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | -0.012511 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | 0.014860 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.014082 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.016439 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | -0.008157 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.009656 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | 0.007600 |
| 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | 0.007625 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | -0.008248 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | 0.010687 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | 0.007557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.197097
Printed all double excitations greater than 0.006791
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.300760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.300733 8.183353
Converged root to diff. 0.000027 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.970792468377127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4009 %
Double Excitation Contribution (+/-): 0.7221 % / 1.8771 %
||T1||/||T2|| : 6.1217
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 | | 0.754704 |
| 1 2 | 3 1 | 127 | | 0.504257 |
| 1 2 | 6 1 | 130 | | -0.212909 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | 0.008783 |
| 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | -0.010232 |
| 2 1 1 1 | 31 14 4 4 | 124 182 | (-) 35600 | 0.007320 |
| 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.014149 |
| 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.025188 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.026568 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.030575 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.030652 |
| 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | 0.018479 |
| 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | -0.008926 |
| 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | 0.019696 |
| 2 1 1 1 | 29 15 1 4 | 29 183 | (-) 35701 | 0.011547 |
| 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | 0.011296 |
| 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.008480 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.011886 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.013527 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.020772 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.023766 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.021134 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.023788 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.024085 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.027648 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.022429 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.025969 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | -0.013522 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | 0.015721 |
| 2 1 1 1 | 25 15 2 4 | 56 183 | (-) 35728 | -0.006788 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | -0.013226 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | 0.015834 |
| 2 1 1 1 | 29 15 2 4 | 60 183 | (+) 35732 | -0.007581 |
| 2 1 1 1 | 29 15 2 4 | 60 183 | (-) 35732 | 0.009157 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (+) 35734 | -0.007659 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | 0.009113 |
| 2 1 1 1 | 17 16 4 4 | 110 184 | (-) 35978 | -0.006776 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.007670 |
| 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | -0.006877 |
| 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | 0.009017 |
| 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | -0.016309 |
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.016958 |
| 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | -0.020360 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | 0.019705 |
| 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | 0.012965 |
| 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.013116 |
| 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | 0.007738 |
| 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.007623 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | -0.007358 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | 0.008852 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | 0.013205 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | -0.015872 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.013097 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.015184 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | 0.016029 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | -0.018949 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | -0.014049 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | 0.016654 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | -0.009795 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | 0.011392 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.008795 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.010624 |
| 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | 0.007031 |
| 2 1 1 1 | 15 22 3 4 | 77 190 | (-) 37121 | -0.006488 |
| 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | 0.008629 |
| 2 1 1 1 | 19 22 3 4 | 81 190 | (-) 37125 | -0.007595 |
| 2 1 1 1 | 14 22 4 4 | 107 190 | (-) 37151 | 0.006882 |
| 2 1 1 1 | 16 22 4 4 | 109 190 | (+) 37153 | -0.006806 |
| 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | 0.008731 |
| 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | -0.017986 |
| 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | -0.010970 |
| 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.017226 |
| 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | 0.010942 |
| 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | -0.007742 |
| 2 1 1 1 | 26 39 4 4 | 119 207 | (+) 40495 | -0.007688 |
| 2 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.009293 |
| 2 1 1 1 | 27 45 3 4 | 89 213 | (+) 41641 | 0.006624 |
| 2 1 1 1 | 11 55 3 4 | 73 223 | (-) 43585 | 0.007565 |
| 1 1 2 1 | 34 14 1 4 | 158 182 | (-) 35634 | 0.006504 |
| 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | -0.020549 |
| 1 1 2 1 | 42 14 1 4 | 166 182 | (-) 35642 | -0.009071 |
| 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.019456 |
| 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | 0.015350 |
| 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | -0.009381 |
| 1 1 2 1 | 54 14 1 4 | 178 182 | (-) 35654 | 0.010420 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | (-) 36012 | 0.006713 |
| 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | -0.012827 |
| 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | 0.012481 |
| 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | 0.010087 |
| 1 1 2 1 | 38 17 1 4 | 162 185 | (-) 36226 | 0.007385 |
| 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | 0.006932 |
| 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | 0.013420 |
| 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | 0.008749 |
| 4 1 3 1 | 6 14 1 4 | 186 182 | (-) 35662 | -0.007804 |
| 4 1 3 1 | 3 27 1 4 | 183 195 | (+) 38207 | -0.008180 |
| 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.007565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.197384
Printed all double excitations greater than 0.006449
*******************************************************************************
--------------------------
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= 0.386259
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3032112735 8.2507984588
2 0.3504396762 9.5359486706
3 0.3856748178 10.4947456466
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.968313881014993
@@ 3 2 -106.921085478302615
@@ 3 3 -106.885850336695810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2166 %
Double Excitation Contribution : 7.7834 %
||T1||/||T2|| : 3.4421
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 | | 0.746834 |
| 1 3 | 3 1 | 143 | | 0.492344 |
| 1 3 | 6 1 | 146 | | -0.206567 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.064616 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.062441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9224
Printed all single excitations greater than 0.192059
Printed all double excitations greater than 0.055798
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1321 %
Double Excitation Contribution : 7.8679 %
||T1||/||T2|| : 3.4220
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 | | 0.748541 |
| 3 1 | 2 4 | 95 | | -0.517584 |
| 3 1 | 3 4 | 96 | | 0.208386 |
| 3 1 | 4 4 | 97 | | -0.202437 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.056718 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.057718 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.056953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.191971
Printed all double excitations greater than 0.056100
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6524 %
Double Excitation Contribution : 7.3476 %
||T1||/||T2|| : 3.5510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 142 | | 0.798138 |
| 1 3 | 4 1 | 144 | | -0.379989 |
| 1 3 | 7 1 | 147 | | -0.234188 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | -0.060315 |
| 3 1 1 1 | 13 40 1 4 | 13 208 | 40585 | 0.061329 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | -0.068345 |
| 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | -0.057420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9228
Printed all single excitations greater than 0.192512
Printed all double excitations greater than 0.054213
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= 0.385675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303210 8.250768
2 0.350438 9.535912
3 0.385673 10.494708
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.885851713991372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2166 %
Double Excitation Contribution : 7.7834 %
||T1||/||T2|| : 3.4421
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 | | 0.746834 |
| 1 3 | 3 1 | 143 | | 0.492344 |
| 1 3 | 6 1 | 146 | | -0.206567 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.064616 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.062441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9224
Printed all single excitations greater than 0.192059
Printed all double excitations greater than 0.055798
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1321 %
Double Excitation Contribution : 7.8679 %
||T1||/||T2|| : 3.4220
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 | | 0.748541 |
| 3 1 | 2 4 | 95 | | -0.517584 |
| 3 1 | 3 4 | 96 | | 0.208386 |
| 3 1 | 4 4 | 97 | | -0.202437 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.056718 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.057718 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.056953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.191971
Printed all double excitations greater than 0.056100
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6524 %
Double Excitation Contribution : 7.3476 %
||T1||/||T2|| : 3.5510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 142 | | 0.798139 |
| 1 3 | 4 1 | 144 | | -0.379989 |
| 1 3 | 7 1 | 147 | | -0.234188 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | -0.060315 |
| 3 1 1 1 | 13 40 1 4 | 13 208 | 40585 | 0.061329 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | -0.068345 |
| 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | -0.057420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9228
Printed all single excitations greater than 0.192512
Printed all double excitations greater than 0.054213
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= 0.350438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303213 8.250838
2 0.350468 9.536726
Converged root to diff. -0.000030 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.921056912022237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2958 %
Double Excitation Contribution : 7.7042 %
||T1||/||T2|| : 3.4612
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 | | 0.747187 |
| 1 3 | 3 1 | 143 | | 0.492537 |
| 1 3 | 6 1 | 146 | | -0.206624 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.064227 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.062206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9228
Printed all single excitations greater than 0.192141
Printed all double excitations greater than 0.055513
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2204 %
Double Excitation Contribution : 7.7796 %
||T1||/||T2|| : 3.4430
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 | | 0.748996 |
| 3 1 | 2 4 | 95 | | -0.517747 |
| 3 1 | 3 4 | 96 | | 0.208483 |
| 3 1 | 4 4 | 97 | | -0.202419 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.056225 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.057418 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.056650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.192063
Printed all double excitations greater than 0.055784
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.303213
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303215 8.250906
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.968309932737625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3941 %
Double Excitation Contribution : 7.6059 %
||T1||/||T2|| : 3.4853
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 | | 0.747616 |
| 1 3 | 3 1 | 143 | | 0.492771 |
| 1 3 | 6 1 | 146 | | -0.206697 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.063739 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.061910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9232
Printed all single excitations greater than 0.192244
Printed all double excitations greater than 0.055158
*******************************************************************************
--------------------------
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= 0.383452
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3007780140 8.1845861014
2 0.3486729994 9.4878749511
3 0.3832546239 10.4288888211
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.970747140450243
@@ 3 2 -106.922852155043415
@@ 3 3 -106.888270530574815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3315 %
Double Excitation Contribution (+/-): 0.7458 % / 1.9227 %
||T1||/||T2|| : 6.0394
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 | | 0.754428 |
| 1 3 | 3 1 | 143 | | 0.504111 |
| 1 3 | 6 1 | 146 | | -0.212878 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.007577 |
| 3 1 1 1 | 30 38 1 4 | 30 206 | (-) 40210 | 0.006748 |
| 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | -0.021084 |
| 3 1 1 1 | 7 38 2 4 | 38 206 | (-) 40218 | -0.009226 |
| 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.019723 |
| 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | 0.015462 |
| 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | -0.009438 |
| 3 1 1 1 | 19 38 2 4 | 50 206 | (-) 40230 | 0.010459 |
| 3 1 1 1 | 27 38 2 4 | 58 206 | (-) 40238 | -0.007779 |
| 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.013926 |
| 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.024365 |
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.024314 |
| 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.028152 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.026274 |
| 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | 0.015894 |
| 3 1 1 1 | 31 38 3 4 | 93 206 | (-) 40273 | -0.006816 |
| 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | 0.015905 |
| 3 1 1 1 | 4 38 4 4 | 97 206 | (-) 40277 | 0.009175 |
| 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | 0.009115 |
| 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.014497 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.025717 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.027041 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.031030 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.030934 |
| 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | 0.018638 |
| 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | -0.008962 |
| 3 1 1 1 | 13 40 1 4 | 13 208 | (-) 40585 | -0.006869 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.007731 |
| 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | -0.013150 |
| 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | 0.012643 |
| 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | 0.010156 |
| 3 1 1 1 | 3 41 2 4 | 34 209 | (-) 40802 | 0.007413 |
| 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | 0.009100 |
| 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | -0.016244 |
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.015505 |
| 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | -0.019264 |
| 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | 0.016837 |
| 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | 0.011504 |
| 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.010669 |
| 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | 0.009230 |
| 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | -0.016636 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.017248 |
| 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | -0.020646 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | 0.019878 |
| 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | 0.013069 |
| 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.013160 |
| 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | 0.007751 |
| 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.007626 |
| 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.007259 |
| 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.006984 |
| 3 1 1 1 | 24 51 2 4 | 55 219 | (+) 42783 | -0.008352 |
| 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | 0.019765 |
| 4 1 2 1 | 4 38 1 4 | 128 206 | (-) 40308 | 0.011566 |
| 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | 0.011299 |
| 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.008457 |
| 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.017500 |
| 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | 0.011108 |
| 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | 0.008835 |
| 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | -0.010261 |
| 1 1 3 1 | 52 37 1 4 | 192 205 | (-) 40176 | 0.007309 |
| 1 1 3 1 | 41 39 1 4 | 181 207 | (-) 40557 | 0.006778 |
| 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | -0.006896 |
| 1 1 3 1 | 4 45 1 4 | 144 213 | (-) 41696 | 0.007028 |
| 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | 0.008852 |
| 1 1 3 1 | 35 45 1 4 | 175 213 | (-) 41727 | 0.006569 |
| 1 1 3 1 | 36 45 1 4 | 176 213 | (-) 41728 | -0.006597 |
| 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | 0.008742 |
| 1 1 3 1 | 40 45 1 4 | 180 213 | (-) 41732 | -0.007657 |
| 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | -0.018518 |
| 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | -0.011289 |
| 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | -0.007769 |
| 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | 0.013538 |
| 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | 0.008822 |
| 1 2 3 2 | 47 6 1 1 | 187 230 | (+) 45071 | -0.007746 |
| 1 2 3 2 | 15 12 1 1 | 155 236 | (+) 46215 | 0.009332 |
| 1 2 3 2 | 17 12 1 1 | 157 236 | (+) 46217 | 0.006652 |
| 1 2 3 2 | 1 22 1 1 | 141 246 | (-) 48161 | -0.007577 |
| 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.021403 |
| 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | -0.013590 |
| 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.024613 |
| 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | -0.016358 |
| 4 1 1 2 | 12 30 4 1 | 60 154 | (+) 75394 | 0.006935 |
| 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.022744 |
| 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | 0.014238 |
| 4 1 1 2 | 7 44 4 1 | 55 168 | (+) 77153 | 0.007599 |
| 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | 0.013700 |
| 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | 0.009912 |
| 3 1 2 2 | 5 47 1 1 | 69 171 | (+) 77545 | 0.007661 |
| 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.012307 |
| 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | 0.007613 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.021684 |
| 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.013429 |
| 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | 0.013297 |
| 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.008841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.197313
Printed all double excitations greater than 0.006534
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0816 %
Double Excitation Contribution (+/-): 0.9326 % / 1.9858 %
||T1||/||T2|| : 5.7676
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 | | 0.754887 |
| 3 1 | 2 4 | 95 | | -0.538399 |
| 3 1 | 3 4 | 96 | | 0.222751 |
| 3 1 | 4 4 | 97 | | -0.220655 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.006961 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.009477 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.007809 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.010836 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.009414 |
| 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.008337 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.009205 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.025767 |
| 3 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.012196 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.025915 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.013676 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.014115 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024365 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.020947 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.025879 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.022554 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.027954 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.024921 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.028807 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.012587 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.014944 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.014114 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.016473 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.008164 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.009665 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.008247 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.010691 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.016810 |
| 3 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | 0.007695 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.017360 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.013644 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.008046 |
| 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.009892 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.009697 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.017122 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.017027 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.020029 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.018968 |
| 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.011480 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011420 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007524 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.007956 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.016053 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.010430 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.016496 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.012863 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.019844 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.016104 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.018974 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.009410 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.011581 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009964 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011512 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007590 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | 0.006851 |
| 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007701 |
| 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007315 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.019944 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.012963 |
| 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.013535 |
| 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.007224 |
| 4 1 2 1 | 11 25 1 3 | 135 137 | (-) 26791 | 0.006835 |
| 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | -0.010080 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.014485 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.024884 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.026047 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.028062 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.028680 |
| 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | 0.014934 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.016401 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.009614 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | 0.010623 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | 0.007609 |
| 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | 0.007579 |
| 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | 0.007644 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.013566 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.023002 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.023854 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.025256 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.024986 |
| 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | 0.012931 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.013969 |
| 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | 0.008026 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | 0.008070 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.008935 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.015670 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.015324 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.018025 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.016278 |
| 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | -0.010152 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.009720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197060
Printed all double excitations greater than 0.006833
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3997 %
Double Excitation Contribution (+/-): 0.7350 % / 1.8653 %
||T1||/||T2|| : 6.1203
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 | | -0.206029 |
| 1 3 | 2 1 | 142 | | 0.792618 |
| 1 3 | 4 1 | 144 | | -0.403040 |
| 1 3 | 7 1 | 147 | | -0.257187 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.033212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.197383
Printed all double excitations greater than 0.032251
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= 0.383255
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.300776 8.184536
2 0.348671 9.487819
3 0.383253 10.428841
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.888272304646833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3315 %
Double Excitation Contribution (+/-): 0.7459 % / 1.9227 %
||T1||/||T2|| : 6.0394
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 | | 0.754428 |
| 1 3 | 3 1 | 143 | | 0.504112 |
| 1 3 | 6 1 | 146 | | -0.212878 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.007577 |
| 3 1 1 1 | 30 38 1 4 | 30 206 | (-) 40210 | 0.006748 |
| 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | -0.021084 |
| 3 1 1 1 | 7 38 2 4 | 38 206 | (-) 40218 | -0.009226 |
| 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.019723 |
| 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | 0.015462 |
| 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | -0.009438 |
| 3 1 1 1 | 19 38 2 4 | 50 206 | (-) 40230 | 0.010459 |
| 3 1 1 1 | 27 38 2 4 | 58 206 | (-) 40238 | -0.007779 |
| 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.013926 |
| 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.024365 |
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.024314 |
| 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.028152 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.026274 |
| 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | 0.015894 |
| 3 1 1 1 | 31 38 3 4 | 93 206 | (-) 40273 | -0.006816 |
| 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | 0.015905 |
| 3 1 1 1 | 4 38 4 4 | 97 206 | (-) 40277 | 0.009175 |
| 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | 0.009115 |
| 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.014497 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.025717 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.027041 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.031030 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.030934 |
| 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | 0.018638 |
| 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | -0.008962 |
| 3 1 1 1 | 13 40 1 4 | 13 208 | (-) 40585 | -0.006869 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.007731 |
| 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | -0.013150 |
| 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | 0.012643 |
| 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | 0.010156 |
| 3 1 1 1 | 3 41 2 4 | 34 209 | (-) 40802 | 0.007413 |
| 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | 0.009100 |
| 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | -0.016244 |
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.015505 |
| 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | -0.019264 |
| 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | 0.016837 |
| 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | 0.011504 |
| 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.010669 |
| 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | 0.009230 |
| 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | -0.016636 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.017248 |
| 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | -0.020646 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | 0.019878 |
| 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | 0.013069 |
| 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.013160 |
| 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | 0.007751 |
| 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.007626 |
| 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.007259 |
| 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.006984 |
| 3 1 1 1 | 24 51 2 4 | 55 219 | (+) 42783 | -0.008352 |
| 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | 0.019765 |
| 4 1 2 1 | 4 38 1 4 | 128 206 | (-) 40308 | 0.011566 |
| 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | 0.011299 |
| 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.008457 |
| 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.017500 |
| 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | 0.011108 |
| 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | 0.008835 |
| 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | -0.010261 |
| 1 1 3 1 | 52 37 1 4 | 192 205 | (-) 40176 | 0.007309 |
| 1 1 3 1 | 41 39 1 4 | 181 207 | (-) 40557 | 0.006778 |
| 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | -0.006896 |
| 1 1 3 1 | 4 45 1 4 | 144 213 | (-) 41696 | 0.007028 |
| 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | 0.008852 |
| 1 1 3 1 | 35 45 1 4 | 175 213 | (-) 41727 | 0.006569 |
| 1 1 3 1 | 36 45 1 4 | 176 213 | (-) 41728 | -0.006597 |
| 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | 0.008742 |
| 1 1 3 1 | 40 45 1 4 | 180 213 | (-) 41732 | -0.007657 |
| 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | -0.018518 |
| 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | -0.011289 |
| 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | -0.007769 |
| 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | 0.013538 |
| 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | 0.008822 |
| 1 2 3 2 | 47 6 1 1 | 187 230 | (+) 45071 | -0.007746 |
| 1 2 3 2 | 15 12 1 1 | 155 236 | (+) 46215 | 0.009332 |
| 1 2 3 2 | 17 12 1 1 | 157 236 | (+) 46217 | 0.006652 |
| 1 2 3 2 | 1 22 1 1 | 141 246 | (-) 48161 | -0.007577 |
| 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.021403 |
| 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | -0.013590 |
| 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.024613 |
| 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | -0.016358 |
| 4 1 1 2 | 12 30 4 1 | 60 154 | (+) 75394 | 0.006935 |
| 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.022744 |
| 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | 0.014238 |
| 4 1 1 2 | 7 44 4 1 | 55 168 | (+) 77153 | 0.007599 |
| 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | 0.013700 |
| 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | 0.009912 |
| 3 1 2 2 | 5 47 1 1 | 69 171 | (+) 77545 | 0.007661 |
| 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.012307 |
| 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | 0.007613 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.021684 |
| 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.013429 |
| 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | 0.013297 |
| 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.008841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.197313
Printed all double excitations greater than 0.006534
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0816 %
Double Excitation Contribution (+/-): 0.9326 % / 1.9858 %
||T1||/||T2|| : 5.7676
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 | | 0.754887 |
| 3 1 | 2 4 | 95 | | -0.538399 |
| 3 1 | 3 4 | 96 | | 0.222751 |
| 3 1 | 4 4 | 97 | | -0.220655 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.006961 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.009477 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.007809 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.010836 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.009414 |
| 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.008337 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.009205 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.025767 |
| 3 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.012196 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.025915 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.013676 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.014115 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024365 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.020947 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.025879 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.022554 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.027954 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.024921 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.028807 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.012587 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.014944 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.014114 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.016473 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.008164 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.009665 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.008247 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.010691 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.016810 |
| 3 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | 0.007695 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.017360 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.013644 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.008046 |
| 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.009892 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.009697 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.017122 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.017027 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.020029 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.018968 |
| 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.011480 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011420 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007524 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.007956 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.016053 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.010430 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.016496 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.012863 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.019844 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.016104 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.018974 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.009410 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.011581 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009964 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011512 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007590 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | 0.006851 |
| 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007701 |
| 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007315 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.019944 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.012963 |
| 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.013535 |
| 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.007224 |
| 4 1 2 1 | 11 25 1 3 | 135 137 | (-) 26791 | 0.006835 |
| 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | -0.010080 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.014485 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.024884 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.026047 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.028062 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.028680 |
| 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | 0.014934 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.016401 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.009614 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | 0.010623 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | 0.007609 |
| 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | 0.007579 |
| 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | 0.007644 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.013566 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.023002 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.023854 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.025256 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.024986 |
| 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | 0.012931 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.013969 |
| 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | 0.008026 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | 0.008070 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.008935 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.015670 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.015324 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.018025 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.016278 |
| 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | -0.010152 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.009720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197060
Printed all double excitations greater than 0.006833
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3997 %
Double Excitation Contribution (+/-): 0.7350 % / 1.8653 %
||T1||/||T2|| : 6.1203
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 | | -0.206028 |
| 1 3 | 2 1 | 142 | | 0.792618 |
| 1 3 | 4 1 | 144 | | -0.403040 |
| 1 3 | 7 1 | 147 | | -0.257188 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.033212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.197383
Printed all double excitations greater than 0.032251
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= 0.348671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.300760 8.184089
2 0.348686 9.488219
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.922839523103960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3616 %
Double Excitation Contribution (+/-): 0.7356 % / 1.9027 %
||T1||/||T2|| : 6.0747
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 | | 0.754567 |
| 1 3 | 3 1 | 143 | | 0.504184 |
| 1 3 | 6 1 | 146 | | -0.212887 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.007573 |
| 3 1 1 1 | 30 38 1 4 | 30 206 | (-) 40210 | 0.006645 |
| 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | -0.020853 |
| 3 1 1 1 | 7 38 2 4 | 38 206 | (-) 40218 | -0.009156 |
| 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.019607 |
| 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | 0.015413 |
| 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | -0.009413 |
| 3 1 1 1 | 19 38 2 4 | 50 206 | (-) 40230 | 0.010441 |
| 3 1 1 1 | 27 38 2 4 | 58 206 | (-) 40238 | -0.007791 |
| 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.013751 |
| 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.024103 |
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.024084 |
| 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.027934 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.026143 |
| 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | 0.015821 |
| 3 1 1 1 | 31 38 3 4 | 93 206 | (-) 40273 | -0.006804 |
| 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | 0.015877 |
| 3 1 1 1 | 4 38 4 4 | 97 206 | (-) 40277 | 0.009170 |
| 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | 0.009117 |
| 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.014345 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.025487 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.026835 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.030834 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.030812 |
| 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | 0.018570 |
| 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | -0.008947 |
| 3 1 1 1 | 13 40 1 4 | 13 208 | (-) 40585 | -0.006829 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.007704 |
| 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | -0.013012 |
| 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | 0.012573 |
| 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | 0.010125 |
| 3 1 1 1 | 3 41 2 4 | 34 209 | (-) 40802 | 0.007399 |
| 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | 0.008993 |
| 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | -0.016083 |
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.015366 |
| 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | -0.019128 |
| 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | 0.016758 |
| 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | 0.011456 |
| 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.010649 |
| 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | 0.009137 |
| 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | -0.016493 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.017121 |
| 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | -0.020522 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | 0.019802 |
| 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | 0.013025 |
| 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.013141 |
| 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | 0.007746 |
| 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.007625 |
| 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.007161 |
| 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.006961 |
| 3 1 1 1 | 24 51 2 4 | 55 219 | (+) 42783 | -0.008278 |
| 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | 0.019737 |
| 4 1 2 1 | 4 38 1 4 | 128 206 | (-) 40308 | 0.011559 |
| 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | 0.011299 |
| 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.008469 |
| 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.017381 |
| 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | 0.011035 |
| 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | 0.008812 |
| 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | -0.010248 |
| 1 1 3 1 | 52 37 1 4 | 192 205 | (-) 40176 | 0.007314 |
| 1 1 3 1 | 41 39 1 4 | 181 207 | (-) 40557 | 0.006749 |
| 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | -0.006887 |
| 1 1 3 1 | 4 45 1 4 | 144 213 | (-) 41696 | 0.006966 |
| 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | 0.008800 |
| 1 1 3 1 | 35 45 1 4 | 175 213 | (-) 41727 | 0.006514 |
| 1 1 3 1 | 36 45 1 4 | 176 213 | (-) 41728 | -0.006549 |
| 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | 0.008692 |
| 1 1 3 1 | 40 45 1 4 | 180 213 | (-) 41732 | -0.007630 |
| 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | -0.018288 |
| 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | -0.011154 |
| 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | -0.007757 |
| 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | 0.013487 |
| 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | 0.008789 |
| 1 2 3 2 | 47 6 1 1 | 187 230 | (+) 45071 | -0.007722 |
| 1 2 3 2 | 15 12 1 1 | 155 236 | (+) 46215 | 0.009315 |
| 1 2 3 2 | 17 12 1 1 | 157 236 | (+) 46217 | 0.006638 |
| 1 2 3 2 | 1 22 1 1 | 141 246 | (-) 48161 | -0.007573 |
| 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.021134 |
| 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | -0.013429 |
| 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.024389 |
| 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | -0.016219 |
| 4 1 1 2 | 12 30 4 1 | 60 154 | (+) 75394 | 0.006881 |
| 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.022611 |
| 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | 0.014158 |
| 4 1 1 2 | 7 44 4 1 | 55 168 | (+) 77153 | 0.007594 |
| 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | 0.013627 |
| 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | 0.009863 |
| 3 1 2 2 | 5 47 1 1 | 69 171 | (+) 77545 | 0.007663 |
| 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.012127 |
| 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | 0.007508 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.021448 |
| 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.013289 |
| 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | 0.013270 |
| 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.008822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.197344
Printed all double excitations greater than 0.006497
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1178 %
Double Excitation Contribution (+/-): 0.9191 % / 1.9631 %
||T1||/||T2|| : 5.8048
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 | | 0.755081 |
| 3 1 | 2 4 | 95 | | -0.538460 |
| 3 1 | 3 4 | 96 | | 0.222829 |
| 3 1 | 4 4 | 97 | | -0.220586 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.006938 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.009452 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.007799 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.010823 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.009420 |
| 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.008225 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.009118 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.025518 |
| 3 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.012121 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.025780 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.013470 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.013923 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024065 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.020705 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.025618 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.022328 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.027703 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.024765 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.028651 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.012511 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.014860 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.014082 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.016439 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.008157 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.009656 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.008248 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.010687 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.016664 |
| 3 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | 0.007651 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.017279 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.013610 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.008032 |
| 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.009878 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.009581 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.016947 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.016873 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.019879 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.018878 |
| 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.011426 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011399 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007521 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.007831 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.015879 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.010320 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.016346 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.012757 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.019698 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.016013 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.018885 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.009363 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.011527 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009943 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011491 |
| 3 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.006804 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007586 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | 0.006832 |
| 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007662 |
| 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007281 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.019887 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.012935 |
| 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.013516 |
| 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.007218 |
| 4 1 2 1 | 11 25 1 3 | 135 137 | (-) 26791 | 0.006832 |
| 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | -0.010093 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.014286 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.024583 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.025783 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.027809 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.028524 |
| 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | 0.014852 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.016368 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.009605 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | 0.010620 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | 0.007600 |
| 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | 0.007557 |
| 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | 0.007625 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.013352 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.022685 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.023577 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.024995 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.024828 |
| 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | 0.012848 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.013936 |
| 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | 0.008018 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | 0.008070 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.008808 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.015482 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.015162 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.017867 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.016186 |
| 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | -0.010096 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.009699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.197097
Printed all double excitations greater than 0.006791
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.300760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.300733 8.183353
Converged root to diff. 0.000027 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.970792468377113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4009 %
Double Excitation Contribution (+/-): 0.7221 % / 1.8771 %
||T1||/||T2|| : 6.1217
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 | | 0.754704 |
| 1 3 | 3 1 | 143 | | 0.504257 |
| 1 3 | 6 1 | 146 | | -0.212909 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.007565 |
| 3 1 1 1 | 30 38 1 4 | 30 206 | (-) 40210 | 0.006504 |
| 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | -0.020549 |
| 3 1 1 1 | 7 38 2 4 | 38 206 | (-) 40218 | -0.009071 |
| 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.019456 |
| 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | 0.015350 |
| 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | -0.009381 |
| 3 1 1 1 | 19 38 2 4 | 50 206 | (-) 40230 | 0.010420 |
| 3 1 1 1 | 27 38 2 4 | 58 206 | (-) 40238 | -0.007804 |
| 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.013527 |
| 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.023766 |
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.023788 |
| 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.027648 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.025969 |
| 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | 0.015721 |
| 3 1 1 1 | 31 38 3 4 | 93 206 | (-) 40273 | -0.006788 |
| 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | 0.015834 |
| 3 1 1 1 | 4 38 4 4 | 97 206 | (-) 40277 | 0.009157 |
| 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | 0.009113 |
| 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.014149 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.025188 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.026568 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.030575 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.030652 |
| 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | 0.018479 |
| 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | -0.008926 |
| 3 1 1 1 | 13 40 1 4 | 13 208 | (-) 40585 | -0.006776 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.007670 |
| 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | -0.012827 |
| 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | 0.012481 |
| 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | 0.010087 |
| 3 1 1 1 | 3 41 2 4 | 34 209 | (-) 40802 | 0.007385 |
| 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | 0.008852 |
| 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | -0.015872 |
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.015184 |
| 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | -0.018949 |
| 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | 0.016654 |
| 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | 0.011392 |
| 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.010624 |
| 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | 0.009017 |
| 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | -0.016309 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.016958 |
| 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | -0.020360 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | 0.019705 |
| 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | 0.012965 |
| 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.013116 |
| 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | 0.007738 |
| 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.007623 |
| 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.007031 |
| 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.006932 |
| 3 1 1 1 | 24 51 2 4 | 55 219 | (+) 42783 | -0.008180 |
| 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | 0.019696 |
| 4 1 2 1 | 4 38 1 4 | 128 206 | (-) 40308 | 0.011547 |
| 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | 0.011296 |
| 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.008480 |
| 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.017226 |
| 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | 0.010942 |
| 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | 0.008783 |
| 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | -0.010232 |
| 1 1 3 1 | 52 37 1 4 | 192 205 | (-) 40176 | 0.007320 |
| 1 1 3 1 | 41 39 1 4 | 181 207 | (-) 40557 | 0.006713 |
| 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | -0.006877 |
| 1 1 3 1 | 4 45 1 4 | 144 213 | (-) 41696 | 0.006882 |
| 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | 0.008731 |
| 1 1 3 1 | 36 45 1 4 | 176 213 | (-) 41728 | -0.006488 |
| 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | 0.008629 |
| 1 1 3 1 | 40 45 1 4 | 180 213 | (-) 41732 | -0.007595 |
| 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | -0.017986 |
| 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | -0.010970 |
| 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | -0.007742 |
| 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | 0.013420 |
| 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | 0.008749 |
| 1 2 3 2 | 47 6 1 1 | 187 230 | (+) 45071 | -0.007688 |
| 1 2 3 2 | 15 12 1 1 | 155 236 | (+) 46215 | 0.009293 |
| 1 2 3 2 | 17 12 1 1 | 157 236 | (+) 46217 | 0.006624 |
| 1 2 3 2 | 1 22 1 1 | 141 246 | (-) 48161 | -0.007565 |
| 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.020772 |
| 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | -0.013205 |
| 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.024085 |
| 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | -0.016029 |
| 4 1 1 2 | 12 30 4 1 | 60 154 | (+) 75394 | 0.006806 |
| 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.022429 |
| 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | 0.014049 |
| 4 1 1 2 | 7 44 4 1 | 55 168 | (+) 77153 | 0.007581 |
| 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | 0.013522 |
| 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | 0.009795 |
| 3 1 2 2 | 5 47 1 1 | 69 171 | (+) 77545 | 0.007659 |
| 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.011886 |
| 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | 0.007358 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.021134 |
| 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.013097 |
| 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | 0.013226 |
| 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.008795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.197384
Printed all double excitations greater than 0.006449
*******************************************************************************
--------------------------
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= 0.445377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3724505916 10.1348961475
2 0.3738658233 10.1734065621
3 0.4447378939 12.1019337048
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.899074562860719
@@ 4 2 -106.897659331124117
@@ 4 3 -106.826787260528022
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5363 %
Double Excitation Contribution : 7.4637 %
||T1||/||T2|| : 3.5211
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 | | 0.531214 |
| 2 3 | 2 1 | 97 | | -0.366496 |
| 3 2 | 1 1 | 65 | | 0.531214 |
| 3 2 | 2 1 | 66 | | -0.366496 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.012286 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.014154 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.021600 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037119 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.039418 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.043160 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.044666 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.024444 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.014028 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.027543 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.016014 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.015514 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012270 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.020615 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034228 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.035551 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.038014 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.038245 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.020131 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.011091 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.022112 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.012688 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012534 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.015108 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025633 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.025793 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.030190 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.029164 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.018023 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.018701 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.010932 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.031001 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.014285 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.028331 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.021698 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.015045 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.013540 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | 0.011337 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.020615 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.034228 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.035550 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.038014 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.038245 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.020131 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.011091 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.022112 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.018882 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.017931 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.014166 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.018701 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.010932 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.011768 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.031001 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.014285 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.028331 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.021698 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.015045 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.015078 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024211 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.023120 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.027241 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.024743 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.015564 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015157 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.011768 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.012286 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.014154 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.012688 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.012534 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.021600 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037119 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.039418 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.043160 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.044666 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.024444 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.014028 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.027543 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.015078 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024211 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.023120 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.027241 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.024743 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.015564 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.013540 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | 0.011337 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.018882 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.017931 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.014166 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.011543 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.016014 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.015514 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012270 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.015157 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.015108 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025633 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.025793 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.030190 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.029164 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.018023 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.011543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.192392
Printed all double excitations greater than 0.010928
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7280 %
Double Excitation Contribution : 7.2720 %
||T1||/||T2|| : 3.5709
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 | | 0.534126 |
| 2 3 | 2 1 | 97 | | -0.364495 |
| 3 2 | 1 1 | 65 | | -0.534126 |
| 3 2 | 2 1 | 66 | | 0.364495 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.012327 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.014214 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.020642 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.036493 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.039201 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.042976 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.044704 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.024417 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.014095 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.027582 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.016035 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015531 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012300 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.020642 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.034313 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.035688 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.038179 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.038469 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.020249 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.011192 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.022253 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.012774 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.012629 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.012621 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.023774 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.024692 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.029259 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.028566 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.017669 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.018399 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.031174 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.014362 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.028483 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.021805 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.015121 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.013605 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | 0.011387 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.020642 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.034313 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.035688 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.038179 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.038469 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.020249 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.011192 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.022253 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.018752 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.017808 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.014064 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.018399 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.011136 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.031174 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | -0.014362 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.028483 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.021805 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.015121 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.014802 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.023774 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.022858 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.026894 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.024621 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.015465 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.015105 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.011136 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.012327 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.014214 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.012774 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.012629 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.020642 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036493 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.039201 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.042976 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.044704 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.024417 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.014095 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.027582 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.014802 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.023774 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.022858 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.026894 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.024621 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.015465 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | 0.013605 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | -0.011387 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.018752 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.017808 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.014064 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.016035 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.015531 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012300 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.015105 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.012621 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.023774 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.024692 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.029259 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.028566 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.017669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.192591
Printed all double excitations greater than 0.010787
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5094 %
Double Excitation Contribution : 7.4906 %
||T1||/||T2|| : 3.5143
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 | | 0.398698 |
| 2 3 | 2 1 | 97 | | 0.505838 |
| 2 3 | 4 1 | 99 | | 0.204682 |
| 3 2 | 1 1 | 65 | | 0.398701 |
| 3 2 | 2 1 | 66 | | 0.505842 |
| 3 2 | 4 1 | 68 | | 0.204684 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.016669 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.027334 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.030862 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.031703 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.034898 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.017294 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.011966 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.020950 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.012136 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.011720 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.015967 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.024184 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.028037 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.027063 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.029989 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.013549 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.016668 |
| 4 1 1 1 | 14 37 4 3 | 62 149 | 57126 | -0.011568 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.013319 |
| 4 1 1 1 | 6 38 1 3 | 6 150 | 57196 | -0.013245 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.018560 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.035580 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.035986 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.041453 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.041366 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.024069 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.012450 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.026128 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | -0.015227 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.014751 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.011435 |
| 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.015447 |
| 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | 0.016453 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | -0.012112 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.025502 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.012033 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.022682 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.017015 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.012889 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.015966 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.024184 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.028037 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.027063 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.029989 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.013549 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.016668 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.027779 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.012683 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.025976 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.020304 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.013319 |
| 4 1 1 1 | 4 52 4 4 | 52 220 | 66062 | -0.013245 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.026128 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | -0.015226 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.014751 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.011435 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.025502 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.012034 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.022682 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.017015 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.012889 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | 0.013424 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.016128 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.033476 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.031788 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.037026 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.035017 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.020356 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.021036 |
| 3 1 2 1 | 20 38 1 3 | 84 150 | 57274 | -0.012106 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | -0.011932 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.016669 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.027333 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.030862 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.031702 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.034897 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.017293 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.011966 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.020949 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.016128 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.033476 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.031788 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.037026 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.035017 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.020356 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.027779 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | 0.012683 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.025977 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.020304 |
| 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.015234 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | -0.012587 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | 0.017453 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.014715 |
| 2 1 3 1 | 21 42 1 3 | 116 154 | 57810 | -0.011077 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.012136 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.011720 |
| 2 1 3 1 | 13 51 1 4 | 108 219 | 65992 | -0.011568 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | 0.013424 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.021036 |
| 2 1 3 1 | 4 52 1 4 | 99 220 | 66109 | -0.012106 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | -0.011932 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.018560 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.035579 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.035986 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.041452 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.041366 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.024069 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.012449 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.015446 |
| 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | 0.016453 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | -0.012112 |
| 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.015234 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | -0.012587 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | 0.017453 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | -0.014715 |
| 3 2 2 2 | 3 1 1 1 | 67 225 | 66707 | -0.011077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.192364
Printed all double excitations greater than 0.010948
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= 0.444738
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372450 10.134867
2 0.373865 10.173375
3 0.444736 12.101895
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.826788686422589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5363 %
Double Excitation Contribution : 7.4637 %
||T1||/||T2|| : 3.5211
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 | | 0.531215 |
| 2 3 | 2 1 | 97 | | -0.366494 |
| 3 2 | 1 1 | 65 | | 0.531216 |
| 3 2 | 2 1 | 66 | | -0.366494 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.012286 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.014154 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.021600 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037120 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.039418 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.043160 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.044667 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.024444 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.014028 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.027543 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.016014 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.015514 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012270 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.020615 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034228 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.035551 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.038014 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.038245 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.020131 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.011091 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.022112 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.012688 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012534 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.015108 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025633 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.025793 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.030190 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.029163 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.018023 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.018701 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.010932 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.031001 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.014285 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.028331 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.021698 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.015045 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.013540 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | 0.011337 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.020615 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.034228 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.035551 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.038014 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.038245 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.020131 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.011091 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.022112 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.018882 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.017931 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.014166 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.018701 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.010932 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.011768 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.031001 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.014285 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.028331 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.021698 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.015045 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.015078 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024211 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.023120 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.027241 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.024743 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.015564 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015156 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.011768 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.012286 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.014154 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.012688 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.012534 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.021600 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037120 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.039418 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.043160 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.044667 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.024444 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.014028 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.027543 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.015078 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024211 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.023120 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.027241 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.024743 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.015564 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.013540 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | 0.011337 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.018882 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.017931 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.014166 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.011543 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.016014 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.015514 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012270 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.015156 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.015108 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025633 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.025793 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.030190 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.029163 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.018023 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.011543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.192392
Printed all double excitations greater than 0.010928
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7280 %
Double Excitation Contribution : 7.2720 %
||T1||/||T2|| : 3.5709
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 | | 0.534126 |
| 2 3 | 2 1 | 97 | | -0.364495 |
| 3 2 | 1 1 | 65 | | -0.534126 |
| 3 2 | 2 1 | 66 | | 0.364495 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.012327 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.014214 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.020642 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.036493 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.039201 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.042976 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.044704 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.024417 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.014095 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.027582 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.016035 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015531 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012300 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.020642 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.034313 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.035688 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.038179 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.038469 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.020249 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.011192 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.022253 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.012774 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.012629 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.012621 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.023774 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.024692 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.029259 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.028566 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.017669 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.018399 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.031174 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.014362 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.028483 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.021805 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.015121 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.013605 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | 0.011387 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.020642 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.034313 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.035688 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.038179 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.038469 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.020249 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.011192 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.022253 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.018752 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.017808 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.014064 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.018399 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.011136 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.031174 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | -0.014362 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.028483 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.021805 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.015121 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.014802 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.023774 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.022858 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.026894 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.024621 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.015465 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.015105 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.011136 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.012327 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.014214 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.012774 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.012629 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.020642 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036493 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.039201 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.042976 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.044704 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.024417 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.014095 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.027582 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.014802 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.023774 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.022858 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.026894 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.024621 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.015465 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | 0.013605 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | -0.011387 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.018752 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.017808 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.014064 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.016035 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.015531 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012300 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.015105 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.012621 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.023774 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.024692 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.029259 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.028566 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.017669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.192591
Printed all double excitations greater than 0.010787
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5094 %
Double Excitation Contribution : 7.4906 %
||T1||/||T2|| : 3.5143
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 | | 0.398696 |
| 2 3 | 2 1 | 97 | | 0.505840 |
| 2 3 | 4 1 | 99 | | 0.204683 |
| 3 2 | 1 1 | 65 | | 0.398699 |
| 3 2 | 2 1 | 66 | | 0.505844 |
| 3 2 | 4 1 | 68 | | 0.204685 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.016669 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.027333 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.030862 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.031702 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.034897 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.017293 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.011966 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.020949 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.012136 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.011720 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.015966 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.024184 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.028037 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.027063 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.029989 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.013549 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.016668 |
| 4 1 1 1 | 14 37 4 3 | 62 149 | 57126 | -0.011568 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.013319 |
| 4 1 1 1 | 6 38 1 3 | 6 150 | 57196 | -0.013245 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.018560 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.035580 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.035986 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.041453 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.041366 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.024069 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.012450 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.026128 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | -0.015227 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.014751 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.011435 |
| 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.015447 |
| 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | 0.016453 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | -0.012112 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.025502 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.012033 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.022682 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.017015 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.012889 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.015966 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.024184 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.028036 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.027063 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.029989 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.013549 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.016668 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.027779 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.012683 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.025976 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.020304 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.013319 |
| 4 1 1 1 | 4 52 4 4 | 52 220 | 66062 | -0.013245 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.026128 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | -0.015227 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.014751 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.011435 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.025502 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.012034 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.022682 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.017015 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.012889 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | 0.013424 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.016128 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.033476 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.031789 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.037026 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.035017 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.020356 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.021036 |
| 3 1 2 1 | 20 38 1 3 | 84 150 | 57274 | -0.012106 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | -0.011932 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.016669 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.027333 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.030862 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.031702 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.034897 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.017293 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.011966 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.020949 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.016128 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.033476 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.031788 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.037026 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.035017 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.020356 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.027779 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | 0.012683 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.025977 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.020304 |
| 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.015234 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | -0.012587 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | 0.017453 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.014716 |
| 2 1 3 1 | 21 42 1 3 | 116 154 | 57810 | -0.011077 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.012136 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.011720 |
| 2 1 3 1 | 13 51 1 4 | 108 219 | 65992 | -0.011568 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | 0.013424 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.021036 |
| 2 1 3 1 | 4 52 1 4 | 99 220 | 66109 | -0.012106 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | -0.011932 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.018560 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.035579 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.035986 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.041452 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.041366 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.024069 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.012449 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.015446 |
| 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | 0.016453 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | -0.012112 |
| 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.015234 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | -0.012587 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | 0.017453 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | -0.014715 |
| 3 2 2 2 | 3 1 1 1 | 67 225 | 66707 | -0.011077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.192364
Printed all double excitations greater than 0.010948
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= 0.373865
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372433 10.134415
2 0.373840 10.172714
Converged root to diff. 0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.897684783111174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6733 %
Double Excitation Contribution : 7.3267 %
||T1||/||T2|| : 3.5565
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 | | 0.531739 |
| 2 3 | 2 1 | 97 | | -0.366676 |
| 3 2 | 1 1 | 65 | | 0.531739 |
| 3 2 | 2 1 | 66 | | -0.366676 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.012231 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.014127 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.021222 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036521 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.038864 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.042646 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.044344 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.024279 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.013981 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.027477 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.016001 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.015519 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012304 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.020183 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.033552 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.034932 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.037443 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.037887 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.019950 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.011046 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.022040 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.012673 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012537 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.014924 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025311 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.025482 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.029893 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.028972 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.017914 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.018654 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.010919 |
| 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | -0.010846 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.030346 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.014087 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.028011 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.021567 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.014971 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.013504 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | 0.011372 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.020183 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.033552 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.034932 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.037443 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.037887 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.019950 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.011046 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.022040 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.018512 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.017745 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.014085 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.018654 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.010919 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.011711 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.030346 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.014087 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.028011 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.021567 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.014971 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.014867 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.023854 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.022779 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.026919 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.024538 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.015445 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015107 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.011711 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.012231 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.014127 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.012673 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.012537 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.021222 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036521 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.038864 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.042646 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.044344 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.024279 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.013981 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.027477 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.014867 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.023854 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.022779 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.026919 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.024538 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.015445 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.013504 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | 0.011372 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.018512 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.017745 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.014085 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.011482 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.016001 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.015519 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012304 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.015107 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.014924 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025311 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.025482 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.029893 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.028972 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.017914 |
| 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | -0.010846 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.011482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.192534
Printed all double excitations greater than 0.010827
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8678 %
Double Excitation Contribution : 7.1322 %
||T1||/||T2|| : 3.6085
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 | | 0.534656 |
| 2 3 | 2 1 | 97 | | -0.364661 |
| 3 2 | 1 1 | 65 | | -0.534656 |
| 3 2 | 2 1 | 66 | | 0.364661 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | -0.010775 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | 0.010775 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | -0.010775 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | -0.010775 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.012269 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.014186 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.020200 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.035856 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.038633 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.042452 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.044378 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.024250 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.014046 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.027516 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.016023 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015538 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012335 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.020200 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.033623 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.035059 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.037598 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.038106 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.020066 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.011146 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.022181 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.012760 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.012634 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.012348 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.023402 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.024368 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.028949 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.028373 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.017558 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.018351 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | -0.010741 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.030515 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.014165 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.028161 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.021675 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.015049 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.013570 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | 0.011425 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.020200 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.033623 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.035059 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.037598 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.038106 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.020066 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.011146 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.022181 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.018387 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.017623 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.013983 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.018351 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.010741 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.011086 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.030515 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | -0.014165 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.028161 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.021675 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.015049 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.014582 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.023402 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.022510 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.026562 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.024413 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.015345 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.015054 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.011086 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.012269 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.014186 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.012760 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.012634 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.020200 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.035856 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.038633 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.042452 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.044378 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.024250 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.014046 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.027516 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.014582 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.023402 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.022510 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.026562 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.024413 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.015345 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | 0.013570 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | -0.011425 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.018387 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.017623 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.013983 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.016023 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.015538 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012335 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.015054 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.012348 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.023402 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.024368 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.028949 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.028373 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.017558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.192736
Printed all double excitations greater than 0.010682
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.372433
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372436 10.134491
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 -106.899089468748357
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6764 %
Double Excitation Contribution : 7.3236 %
||T1||/||T2|| : 3.5573
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 | | 0.531737 |
| 2 3 | 2 1 | 97 | | -0.366687 |
| 3 2 | 1 1 | 65 | | 0.531737 |
| 3 2 | 2 1 | 66 | | -0.366687 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.012228 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.014123 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.021216 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036511 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.038852 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.042635 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.044335 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.024275 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.013978 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.027474 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.015999 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.015518 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012303 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.020174 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.033540 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.034920 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.037434 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.037879 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.019947 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.011044 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.022037 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.012671 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012535 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.014921 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025306 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.025476 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.029886 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.028967 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.017911 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.018652 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.010918 |
| 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | -0.010846 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.030333 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.014084 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.028003 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.021562 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.014969 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.013502 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | 0.011371 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.020174 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.033540 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.034920 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.037434 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.037879 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.019947 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.011044 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.022037 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.018505 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.017740 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.014082 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.018652 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.010918 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.011710 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.030333 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.014084 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.028003 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.021562 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.014969 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.014862 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.023847 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.022774 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.026912 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.024533 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.015442 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015105 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.011710 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.012228 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.014123 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.012671 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.012535 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.021216 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036511 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.038852 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.042635 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.044335 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.024275 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.013978 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.027474 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.014862 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.023847 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.022774 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.026912 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.024533 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.015442 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.013502 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | 0.011371 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.018505 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.017740 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.014082 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.011483 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.015999 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.015518 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012303 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.015105 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.014921 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025306 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.025476 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.029886 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.028967 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.017911 |
| 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | -0.010846 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.011483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.192537
Printed all double excitations greater than 0.010825
*******************************************************************************
--------------------------
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= 0.443669
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3693218241 10.0497580529
2 0.3735208704 10.1640199144
3 0.4433093258 12.0630603877
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.902203330363804
@@ 4 2 -106.898004284089751
@@ 4 3 -106.828215828690688
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5852 %
Double Excitation Contribution (+/-): 0.6005 % / 1.8143 %
||T1||/||T2|| : 6.3570
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 | | 0.529498 |
| 2 3 | 2 1 | 97 | | -0.384328 |
| 3 2 | 1 1 | 65 | | 0.529502 |
| 3 2 | 2 1 | 66 | | -0.384329 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007038 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.010158 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.017982 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.019344 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.021242 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.022139 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.012121 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.006987 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013703 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.007979 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007741 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.009086 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009228 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016116 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.013776 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.017198 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.014848 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018487 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.016394 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.018842 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.008232 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.009906 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009213 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010950 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.006295 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.006229 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.006574 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012346 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.012950 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.015269 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.015098 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.009293 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009759 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.014080 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.015381 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.006371 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.007091 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.012613 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.014082 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.009501 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010795 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.006331 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.007476 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | 0.006751 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.009086 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016116 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.017198 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.018487 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.018842 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.009906 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010950 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.008922 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.009827 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.008315 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.009371 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006466 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007418 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009759 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.006322 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.014080 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.015381 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.006371 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.007091 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.012613 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.014082 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.009501 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010795 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.006331 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.007476 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010817 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.006847 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.011119 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008625 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.013402 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.010645 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.012595 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.006292 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.007896 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006570 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007814 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.006322 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007038 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | 0.006295 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.006229 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.010158 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.017982 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.019344 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.021242 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.022139 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.012121 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.006987 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013703 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009227 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010817 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.011119 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.013402 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.012595 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.007896 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | 0.006751 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.008922 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.009827 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.008315 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.009371 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.006466 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007418 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.007979 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007741 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007814 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.006574 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012346 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.012950 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.015269 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.015098 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.009293 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.013776 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.006847 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.014848 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008625 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.016394 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.010645 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.008232 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | -0.006292 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009213 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9345
Printed all single excitations greater than 0.197570
Printed all double excitations greater than 0.006216
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4643 %
Double Excitation Contribution (+/-): 0.6357 % / 1.9000 %
||T1||/||T2|| : 6.1998
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 | | -0.546149 |
| 2 3 | 2 1 | 97 | | 0.374518 |
| 3 2 | 1 1 | 65 | | 0.546138 |
| 3 2 | 2 1 | 66 | | -0.374511 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007269 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.011070 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019041 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.020248 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.022174 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.022987 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.012581 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.007234 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.014188 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.008253 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008001 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.009460 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009939 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016754 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.014632 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.017858 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.015737 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.019144 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.017311 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.019479 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.008672 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.010204 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009688 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.011275 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.006471 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.006391 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.007640 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012977 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.013154 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.015353 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.014953 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.009221 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009607 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.014583 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.015930 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | -0.006600 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | 0.007338 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.013040 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.014560 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009815 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.011149 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.006554 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.007730 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | -0.006959 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.009460 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016755 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.017858 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.019145 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.019479 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.010205 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011275 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.008714 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.009616 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.008106 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.009153 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007235 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009607 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.014583 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.015930 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.006600 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.007338 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.013040 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.014560 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.009814 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.011148 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.006554 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.007729 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010760 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.007011 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.010947 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008872 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.013252 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.010843 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.012286 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.006477 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.007739 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006685 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007592 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.007269 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | -0.006471 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.006391 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.011070 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.019041 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.020249 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.022175 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.022988 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.012581 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.007234 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.014188 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.009939 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.010761 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.010948 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.013252 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.012286 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.007739 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | 0.006959 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.008714 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.009615 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.008105 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.009153 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007235 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.008253 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008002 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007592 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.007641 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.012977 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.013154 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.015353 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.014953 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.009220 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.014632 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.007011 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.015737 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008872 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.017311 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.010843 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.008672 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.006476 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009688 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.197448
Printed all double excitations greater than 0.006370
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3289 %
Double Excitation Contribution (+/-): 0.7542 % / 1.9169 %
||T1||/||T2|| : 6.0364
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 | | 0.428953 |
| 2 3 | 2 1 | 97 | | 0.499333 |
| 2 3 | 4 1 | 99 | | 0.214522 |
| 3 2 | 1 1 | 65 | | 0.429250 |
| 3 2 | 2 1 | 66 | | 0.499707 |
| 3 2 | 4 1 | 68 | | 0.214678 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.008574 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.015352 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.016584 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.017439 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.018801 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.009446 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.011298 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.006538 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.007755 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.020940 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014240 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.013676 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.015062 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.016489 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.015218 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.014595 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.016209 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.006740 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.007523 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007638 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.009033 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.006576 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.010031 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.016224 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.017749 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.019738 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.020314 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.011662 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.012834 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | 0.007504 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.007297 |
| 4 1 1 1 | 1 43 2 3 | 17 155 | (-) 57837 | -0.006954 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.012649 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.013673 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.010968 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.012175 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.008098 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.009144 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.006890 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.007750 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014230 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.015051 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.015207 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.016198 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.007517 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.009027 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.012460 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.013661 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.011392 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.012789 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.008725 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.010001 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.006571 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.012824 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | 0.007499 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.007292 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.012658 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.013683 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.010976 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.012183 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.008104 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.009151 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.006894 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | (-) 57132 | -0.006608 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.009698 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.014157 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.014738 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.015681 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.010306 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.017132 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.014852 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.017081 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.007500 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.009716 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.008560 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.010266 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.008567 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.015342 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.016572 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.017427 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.018788 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.009439 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.011290 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.020925 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.009691 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.014146 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.015669 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.017119 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.017068 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.009708 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.012469 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.013671 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.011401 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.012799 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.008731 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.010009 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | 0.006634 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | (-) 57806 | -0.008003 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | 0.007587 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | (-) 65998 | -0.006603 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.010258 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.010024 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.016211 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.017735 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.019722 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.020298 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.011653 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.013667 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.014727 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.016477 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.010298 |
| 4 2 1 2 | 16 1 2 1 | 32 225 | (-) 66672 | -0.006948 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | 0.006629 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | (-) 66703 | -0.007997 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.014585 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.014840 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.006735 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.007494 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | 0.007581 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007632 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.008553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.197311
Printed all double excitations greater than 0.006537
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= 0.443309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369319 10.049675
2 0.373518 10.163936
3 0.443306 12.062969
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.828219179537612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5852 %
Double Excitation Contribution (+/-): 0.6005 % / 1.8143 %
||T1||/||T2|| : 6.3570
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 | | 0.529500 |
| 2 3 | 2 1 | 97 | | -0.384326 |
| 3 2 | 1 1 | 65 | | 0.529504 |
| 3 2 | 2 1 | 66 | | -0.384326 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007038 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.010158 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.017982 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.019344 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.021242 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.022139 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.012121 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.006987 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013703 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.007979 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007741 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.009086 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009228 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016116 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.013776 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.017198 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.014849 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018487 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.016394 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.018842 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.008232 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.009906 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009213 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010950 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.006295 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.006229 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.006574 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012346 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.012950 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.015269 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.015098 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.009293 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009759 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.014080 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.015381 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.006371 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.007091 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.012613 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.014082 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.009501 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010795 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.006331 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.007476 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | 0.006751 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.009086 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016116 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.017198 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.018487 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.018842 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.009906 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010950 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.008922 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.009827 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.008315 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.009371 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006466 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007418 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009759 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.006322 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.014080 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.015381 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.006371 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.007091 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.012613 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.014082 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.009501 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010795 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.006331 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.007476 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010817 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.006847 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.011119 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008625 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.013402 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.010645 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.012595 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.006292 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.007896 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006570 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007814 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.006322 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007038 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | 0.006295 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.006229 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.010158 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.017982 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.019344 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.021242 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.022139 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.012121 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.006987 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013703 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009227 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010817 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.011119 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.013402 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.012595 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.007896 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | 0.006751 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.008922 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.009827 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.008315 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.009371 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.006466 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007418 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.007979 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007741 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007814 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.006574 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012346 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.012950 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.015269 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.015098 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.009293 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.013776 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.006847 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.014848 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008625 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.016394 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.010645 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.008232 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | -0.006292 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009213 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9345
Printed all single excitations greater than 0.197570
Printed all double excitations greater than 0.006216
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4643 %
Double Excitation Contribution (+/-): 0.6357 % / 1.9000 %
||T1||/||T2|| : 6.1998
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 | | -0.546149 |
| 2 3 | 2 1 | 97 | | 0.374518 |
| 3 2 | 1 1 | 65 | | 0.546138 |
| 3 2 | 2 1 | 66 | | -0.374511 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007269 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.011070 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019041 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.020248 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.022174 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.022987 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.012581 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.007234 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.014188 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.008253 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008001 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.009460 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009939 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016754 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.014632 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.017858 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.015737 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.019144 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.017311 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.019479 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.008672 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.010204 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009688 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.011275 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.006471 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.006391 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.007640 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012977 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.013154 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.015353 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.014953 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.009221 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009607 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.014583 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.015930 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | -0.006600 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | 0.007338 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.013040 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.014560 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009815 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.011149 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.006554 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.007730 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | -0.006959 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.009460 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016755 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.017858 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.019145 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.019479 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.010205 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011275 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.008714 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.009616 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.008106 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.009153 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007235 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009607 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.014583 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.015930 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.006600 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.007338 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.013040 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.014560 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.009814 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.011148 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.006554 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.007729 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010760 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.007011 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.010947 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008872 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.013252 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.010843 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.012286 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.006477 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.007739 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006685 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007592 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.007269 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | -0.006471 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.006391 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.011070 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.019041 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.020249 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.022175 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.022988 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.012581 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.007234 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.014188 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.009939 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.010761 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.010948 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.013252 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.012286 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.007739 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | 0.006959 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.008714 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.009615 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.008105 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.009153 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007235 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.008253 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008002 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007592 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.007641 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.012977 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.013154 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.015353 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.014953 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.009220 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.014632 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.007011 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.015737 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008872 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.017311 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.010843 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.008672 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.006476 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009688 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.197448
Printed all double excitations greater than 0.006370
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3289 %
Double Excitation Contribution (+/-): 0.7542 % / 1.9169 %
||T1||/||T2|| : 6.0364
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 | | 0.428949 |
| 2 3 | 2 1 | 97 | | 0.499336 |
| 2 3 | 4 1 | 99 | | 0.214523 |
| 3 2 | 1 1 | 65 | | 0.429247 |
| 3 2 | 2 1 | 66 | | 0.499709 |
| 3 2 | 4 1 | 68 | | 0.214679 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.008574 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.015352 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.016584 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.017439 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.018801 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.009446 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.011298 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.006538 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.007755 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.020940 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014240 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.013676 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.015061 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.016489 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.015218 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.014595 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.016209 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.006740 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.007523 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007638 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.009033 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.006576 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.010031 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.016224 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.017749 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.019738 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.020314 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.011662 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.012834 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | 0.007504 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.007297 |
| 4 1 1 1 | 1 43 2 3 | 17 155 | (-) 57837 | -0.006954 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.012649 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.013673 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.010968 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.012175 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.008098 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.009144 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.006889 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.007750 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014230 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.015051 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.015207 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.016198 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.007517 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.009027 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.012460 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.013661 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.011392 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.012789 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.008725 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.010001 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.006571 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.012825 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | 0.007499 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.007292 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.012657 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.013683 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.010975 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.012183 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.008104 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.009151 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.006894 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | (-) 57132 | -0.006608 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.009698 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.014157 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.014738 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.015681 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.010306 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.017132 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.014852 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.017082 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.007500 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.009716 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.008560 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.010266 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.008567 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.015342 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.016572 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.017427 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.018788 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.009439 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.011290 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.020925 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.009691 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.014146 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.015669 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.017119 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.017068 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.009708 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.012469 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.013672 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.011401 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.012799 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.008731 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.010009 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | 0.006634 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | (-) 57806 | -0.008003 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | 0.007587 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | (-) 65998 | -0.006603 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.010258 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.010024 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.016211 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.017735 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.019723 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.020298 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.011653 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.013667 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.014727 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.016477 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.010298 |
| 4 2 1 2 | 16 1 2 1 | 32 225 | (-) 66672 | -0.006948 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | 0.006629 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | (-) 66703 | -0.007997 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.014585 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.014840 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.006735 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.007494 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | 0.007581 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007632 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.008553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.197311
Printed all double excitations greater than 0.006537
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= 0.373518
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369268 10.048287
2 0.373490 10.163176
Converged root to diff. 0.000028 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.898035303584379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6353 %
Double Excitation Contribution (+/-): 0.5864 % / 1.7783 %
||T1||/||T2|| : 6.4256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.529711 |
| 2 3 | 2 1 | 97 | | -0.384375 |
| 3 2 | 1 1 | 65 | | 0.529714 |
| 3 2 | 2 1 | 66 | | -0.384376 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007022 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.009938 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.017662 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.019059 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.020975 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.021969 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.012032 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.006961 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013663 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.007967 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007739 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.008837 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009001 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.015761 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.013488 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.016886 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.014577 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018195 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.016203 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.018660 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.008140 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.009811 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009171 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010909 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.006284 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.006227 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.006430 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012148 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.012777 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.015104 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.014994 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.009233 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009731 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.013744 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.015060 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.006268 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.006994 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.012447 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.013921 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.009431 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010728 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.006291 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.007437 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | 0.006731 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.008837 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.015760 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.016886 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.018195 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.018660 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.009811 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010909 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.008727 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.009641 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.008217 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.009276 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006423 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007377 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009731 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.006289 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.013745 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.015060 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.006268 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.006994 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.012448 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.013922 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.009431 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010728 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.006291 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.007437 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010605 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.006715 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.010938 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008492 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.013228 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.010529 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.012490 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.006233 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.007833 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006541 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007788 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.006289 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007022 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | 0.006284 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.006227 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.009938 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.017662 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.019059 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.020975 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.021969 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.012031 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.006961 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013662 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009001 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010605 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.010938 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.013228 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.012490 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.007833 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | 0.006731 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.008727 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.009641 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.008217 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.009276 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.006423 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007377 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.007967 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007739 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007788 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.006430 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012148 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.012777 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.015104 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.014994 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.009233 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.013488 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.006715 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.014577 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008492 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.016203 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.010529 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.008140 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | -0.006233 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009171 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9346
Printed all single excitations greater than 0.197621
Printed all double excitations greater than 0.006151
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5166 %
Double Excitation Contribution (+/-): 0.6205 % / 1.8629 %
||T1||/||T2|| : 6.2663
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 | | -0.546402 |
| 2 3 | 2 1 | 97 | | 0.374524 |
| 3 2 | 1 1 | 65 | | 0.546400 |
| 3 2 | 2 1 | 66 | | -0.374523 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007252 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.010869 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018727 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.019958 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.021904 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.022812 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.012492 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.007206 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.014148 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.008243 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008002 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006340 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.009207 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009700 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016392 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.014329 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.017536 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.015454 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018846 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.017112 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.019289 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.008576 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.010108 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009646 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.011234 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.006460 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.006391 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.007539 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012802 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.012988 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.015192 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.014848 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.009161 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009578 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.014232 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.015593 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | -0.006494 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | 0.007237 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.012866 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.014392 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009742 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.011078 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.006514 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.007690 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | -0.006938 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.009207 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016392 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.017536 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.018846 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.019289 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.010108 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011234 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.008518 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.009427 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.008006 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.009056 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007192 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009578 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.014232 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.015593 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.006494 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.007237 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.012866 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.014392 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.009742 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.011078 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.006514 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.007690 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010557 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.006877 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.010771 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008738 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.013083 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.010727 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.012180 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.006415 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.007675 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006654 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007563 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.007252 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | -0.006460 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.006391 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.010869 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018727 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.019958 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.021904 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.022812 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.012492 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.007206 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.014148 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.009700 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.010558 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.010771 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.013083 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.012180 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.007675 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | 0.006938 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.008518 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.009427 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.008006 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.009056 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007192 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.008243 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008002 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.006340 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007563 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.007539 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.012802 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.012988 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.015192 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.014848 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.009161 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.014329 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.006877 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.015454 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008738 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.017112 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.010727 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.008576 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.006415 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009646 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.197501
Printed all double excitations greater than 0.006304
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.369268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369278 10.048568
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.902247054987171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6384 %
Double Excitation Contribution (+/-): 0.5855 % / 1.7761 %
||T1||/||T2|| : 6.4299
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 | | 0.529705 |
| 2 3 | 2 1 | 97 | | -0.384391 |
| 3 2 | 1 1 | 65 | | 0.529708 |
| 3 2 | 2 1 | 66 | | -0.384391 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007018 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.009924 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.017643 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.019041 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.020959 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.021957 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.012027 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.006958 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013659 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.007966 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007738 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.008825 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008990 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.015741 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.013472 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.016867 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.014563 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018180 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.016191 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.018648 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.008136 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.009808 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009168 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010906 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.006283 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.006226 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.006421 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012137 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.012769 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.015095 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.014988 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.009230 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009729 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.013728 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.015041 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.006263 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.006987 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.012437 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.013910 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.009425 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010721 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.006288 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.007434 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | 0.006728 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.008825 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.015741 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.016867 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.018180 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.018648 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.009808 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010906 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.008720 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.009632 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.008211 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.009270 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006419 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007372 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009729 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.006288 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.013728 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.015041 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.006263 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.006987 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.012437 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.013910 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.009425 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010721 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.006288 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.007434 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010595 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.006708 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.010929 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008483 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.013218 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.010522 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.012483 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.006229 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.007830 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006538 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007785 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.006288 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007018 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | 0.006283 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.006226 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.009924 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.017643 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.019041 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.020959 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.021957 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.012027 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.006958 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013659 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.008990 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010595 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.010929 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.013218 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.012483 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.007830 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | 0.006728 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.008720 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.009632 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.008211 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.009270 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.006419 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007372 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.007966 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007738 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007785 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.006421 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012137 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.012769 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.015095 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.014988 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.009230 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.013472 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.006708 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.014563 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008483 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.016191 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.010522 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.008136 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | -0.006229 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009168 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9345
Printed all single excitations greater than 0.197624
Printed all double excitations greater than 0.006147
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.8899035376
Total MP2 energy: -107.2598136329
Total CC2 energy: -107.2631613582
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2445157 | 6.65361 | 53664.997 | 92.70 |
| ^1A1 | 2 | 0.3244637 | 8.82911 | 71211.541 | 92.56 |
| ^1A1 | 3 | 0.3455311 | 9.40238 | 75835.318 | 93.23 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2437594 | 6.63303 | 53498.996 | 97.11 |
| ^3A1 | 2 | 0.3222587 | 8.76910 | 70727.600 | 97.07 |
| ^3A1 | 3 | 0.3393081 | 9.23304 | 74469.520 | 97.72 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2762189 | 7.51630 | 60623.034 | 92.99 |
| ^1B1 | 2 | 0.3154063 | 8.58264 | 69223.670 | 92.64 |
| ^1B1 | 3 | 0.3559281 | 9.68529 | 78117.177 | 93.01 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2751768 | 7.48794 | 60394.315 | 97.53 |
| ^3B1 | 2 | 0.3143468 | 8.55381 | 68991.153 | 97.12 |
| ^3B1 | 3 | 0.3542158 | 9.63870 | 77741.373 | 97.42 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2762189 | 7.51630 | 60623.034 | 92.99 |
| ^1B2 | 2 | 0.3154063 | 8.58264 | 69223.670 | 92.64 |
| ^1B2 | 3 | 0.3559281 | 9.68529 | 78117.177 | 93.01 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2751768 | 7.48794 | 60394.315 | 97.53 |
| ^3B2 | 2 | 0.3143468 | 8.55381 | 68991.153 | 97.12 |
| ^3B2 | 3 | 0.3542158 | 9.63870 | 77741.373 | 97.42 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3455318 | 9.40240 | 75835.462 | 93.01 |
| ^1A2 | 2 | 0.3467288 | 9.43497 | 76098.168 | 93.20 |
| ^1A2 | 3 | 0.4127851 | 11.23245 | 90595.851 | 92.77 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3435721 | 9.34907 | 75405.349 | 97.59 |
| ^3A2 | 2 | 0.3464511 | 9.42741 | 76037.227 | 97.46 |
| ^3A2 | 3 | 0.4114867 | 11.19712 | 90310.889 | 97.33 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0186456372
2 ^1A1 -106.9386977004
3 ^1A1 -106.9176302243
1 ^3A1 -107.0194019959
2 ^3A1 -106.9409026962
3 ^3A1 -106.9238532558
1 ^1B1 -106.9869424881
2 ^1B1 -106.9477551082
3 ^1B1 -106.9072333068
1 ^3B1 -106.9879846073
2 ^3B1 -106.9488145306
3 ^3B1 -106.9089455973
1 ^1B2 -106.9869424881
2 ^1B2 -106.9477551082
3 ^1B2 -106.9072333068
1 ^3B2 -106.9879846073
2 ^3B2 -106.9488145306
3 ^3B2 -106.9089455973
1 ^1A2 -106.9176295673
2 ^1A2 -106.9164325907
3 ^1A2 -106.8503762861
1 ^3A2 -106.9195893056
2 ^3A2 -106.9167102550
3 ^3A2 -106.8516746675
Total SCF energy: -106.8899035376
Total RSTAR energy: -107.2631613582
Total CCSD energy: -107.2615681502
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2826778 | 7.69205 | 62040.611 | 95.53 |
| ^1A1 | 2 | 0.3651423 | 9.93603 | 80139.478 | 95.61 |
| ^1A1 | 3 | 0.3727678 | 10.14353 | 81813.070 | 95.59 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2805810 | 7.63500 | 61580.405 | 98.40 |
| ^3A1 | 2 | 0.3597135 | 9.78830 | 78947.986 | 98.56 |
| ^3A1 | 3 | 0.3633545 | 9.88738 | 79747.103 | 98.60 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3046204 | 8.28914 | 66856.442 | 95.42 |
| ^1B1 | 2 | 0.3529895 | 9.60533 | 77472.248 | 95.61 |
| ^1B1 | 3 | 0.3862593 | 10.51065 | 84774.117 | 95.60 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3011272 | 8.19409 | 66089.779 | 98.52 |
| ^3B1 | 2 | 0.3507406 | 9.54414 | 76978.666 | 98.47 |
| ^3B1 | 3 | 0.3834522 | 10.43427 | 84158.032 | 98.54 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3046204 | 8.28914 | 66856.442 | 95.42 |
| ^1B2 | 2 | 0.3529895 | 9.60533 | 77472.248 | 95.61 |
| ^1B2 | 3 | 0.3862593 | 10.51065 | 84774.117 | 95.60 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3011272 | 8.19409 | 66089.779 | 98.52 |
| ^3B2 | 2 | 0.3507406 | 9.54414 | 76978.666 | 98.47 |
| ^3B2 | 3 | 0.3834522 | 10.43427 | 84158.032 | 98.54 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3727682 | 10.14354 | 81813.166 | 95.46 |
| ^1A2 | 2 | 0.3741292 | 10.18057 | 82111.868 | 95.68 |
| ^1A2 | 3 | 0.4453767 | 12.11932 | 97748.879 | 95.56 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3689016 | 10.03832 | 80964.547 | 98.62 |
| ^3A2 | 2 | 0.3736198 | 10.16671 | 82000.076 | 98.54 |
| ^3A2 | 3 | 0.4436695 | 12.07286 | 97374.198 | 98.53 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9788903256
2 ^1A1 -106.8964258183
3 ^1A1 -106.8888003720
1 ^3A1 -106.9809871753
2 ^3A1 -106.9018546570
3 ^3A1 -106.8982136102
1 ^1B1 -106.9569477859
2 ^1B1 -106.9085786115
3 ^1B1 -106.8753088497
1 ^3B1 -106.9604409592
2 ^3B1 -106.9108275353
3 ^3B1 -106.8781159403
1 ^1B2 -106.9569477859
2 ^1B2 -106.9085786115
3 ^1B2 -106.8753088497
1 ^3B2 -106.9604409592
2 ^3B2 -106.9108275353
3 ^3B2 -106.8781159403
1 ^1A2 -106.8887999345
2 ^1A2 -106.8874389492
3 ^1A2 -106.8161914840
1 ^3A2 -106.8926665248
2 ^3A2 -106.8879483108
3 ^3A2 -106.8178986547
Total SCF energy: -106.8899035376
Total RSTAR energy: -107.2615681502
Total CC3 energy: -107.2715251545
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2789389 | 7.59031 | 61220.016 | 91.97 |
| ^1A1 | 2 | 0.3622574 | 9.85753 | 79506.306 | 92.08 |
| ^1A1 | 3 | 0.3724347 | 10.13446 | 81739.958 | 92.92 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2773356 | 7.54668 | 60868.123 | 96.86 |
| ^3A1 | 2 | 0.3584584 | 9.75415 | 78672.525 | 97.07 |
| ^3A1 | 3 | 0.3638078 | 9.89971 | 79846.582 | 97.72 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3032152 | 8.25091 | 66548.048 | 92.39 |
| ^1B1 | 2 | 0.3504682 | 9.53673 | 76918.888 | 92.22 |
| ^1B1 | 3 | 0.3856734 | 10.49471 | 84645.535 | 92.65 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3007327 | 8.18335 | 66003.195 | 97.40 |
| ^3B1 | 2 | 0.3486856 | 9.48822 | 76527.650 | 97.12 |
| ^3B1 | 3 | 0.3832528 | 10.42884 | 84114.277 | 97.40 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3032152 | 8.25091 | 66548.048 | 92.39 |
| ^1B2 | 2 | 0.3504682 | 9.53673 | 76918.888 | 92.22 |
| ^1B2 | 3 | 0.3856734 | 10.49471 | 84645.535 | 92.65 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3007327 | 8.18335 | 66003.195 | 97.40 |
| ^3B2 | 2 | 0.3486856 | 9.48822 | 76527.650 | 97.12 |
| ^3B2 | 3 | 0.3832528 | 10.42884 | 84114.277 | 97.40 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3724357 | 10.13449 | 81740.184 | 92.68 |
| ^1A2 | 2 | 0.3738404 | 10.17271 | 82048.477 | 92.87 |
| ^1A2 | 3 | 0.4447365 | 12.10189 | 97608.371 | 92.51 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3692781 | 10.04857 | 81047.174 | 97.64 |
| ^3A2 | 2 | 0.3734899 | 10.16318 | 81971.547 | 97.52 |
| ^3A2 | 3 | 0.4433060 | 12.06297 | 97294.415 | 97.33 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9925862343
2 ^1A1 -106.9092677640
3 ^1A1 -106.8990904990
1 ^3A1 -106.9941895773
2 ^3A1 -106.9130667541
3 ^3A1 -106.9077173539
1 ^1B1 -106.9683099327
2 ^1B1 -106.9210569120
3 ^1B1 -106.8858517140
1 ^3B1 -106.9707924684
2 ^3B1 -106.9228395231
3 ^3B1 -106.8882723046
1 ^1B2 -106.9683099327
2 ^1B2 -106.9210569120
3 ^1B2 -106.8858517140
1 ^3B2 -106.9707924684
2 ^3B2 -106.9228395231
3 ^3B2 -106.8882723046
1 ^1A2 -106.8990894687
2 ^1A2 -106.8976847831
3 ^1A2 -106.8267886864
1 ^3A2 -106.9022470550
2 ^3A2 -106.8980353036
3 ^3A2 -106.8282191795
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 50517.792 16186.382
Date and time (Linux) : Thu Jan 23 02:50:53 2020
Host name : nazare078.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 14 hours 2 minutes 5 seconds
Total wall time used in DALTON: 4 hours 29 minutes 48 seconds
Date and time (Linux) : Thu Jan 23 02:50:53 2020
Host name : nazare078.cluster
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