loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
fc0df485ff
BSE-PES/Data/diatomics/LIF/QZ/lif_lif-20.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

15388 lines
899 KiB
Plaintext
Raw Blame History

This file contains ambiguous Unicode characters

This file contains Unicode characters that might be confused with other characters. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 22:16:49 2020
Host name : cribbar001
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.000
*******************************************************************
*********** 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 0.53939379 Isotope 1
3 : 0.00000000 0.00000000 -1.46060621 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 -1.4606062148
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5393937852
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 : 1.058354 0.000000
Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.058354
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 5.739252 0.000000 1.000000 0.000000
IC 5.739252 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 88056.60 MHz ( 2.937252 cm-1)
@ Nuclear repulsion energy : 13.500000000000 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 0.47272542 1.20154810 4.00793303
Time used in DERHAM is 0.14 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 5.45 seconds
Total CPU time used in HERMIT: 5.81 seconds
Total wall time used in HERMIT: 1.89 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
-26.383511 -2.663393 -1.507691 -0.649752 -0.179955
-0.104897
Huckel EWMO eigenvalues for symmetry : 2
-0.741671 -0.118329
Huckel EWMO eigenvalues for symmetry : 3
-0.741671 -0.118329
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 22:16:51 2020
Host name : cribbar001
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.19 seconds
WALL time used in FORMSUP is 0.66 seconds
@ 1 -106.601187266 2.22D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.962371
@ MULPOP Li 0.88; F -0.88;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.756299506 7.24D-01 -1.55D-01 4 1 1 0
Virial theorem: -V/T = 1.995872
@ MULPOP Li 0.59; F -0.59;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.778202718 2.28D-01 -2.19D-02 4 1 1 0
Virial theorem: -V/T = 1.983854
@ MULPOP Li 0.60; F -0.60;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.781977568 5.09D-02 -3.77D-03 4 1 1 0
Virial theorem: -V/T = 1.987145
@ MULPOP Li 0.57; F -0.57;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -106.782514315 1.31D-02 -5.37D-04 4 1 1 0
Virial theorem: -V/T = 1.986980
@ MULPOP Li 0.56; F -0.56;
-----------------------------------------------------------------------------
@ 6 -106.782558704 2.77D-03 -4.44D-05 4 1 1 0
Virial theorem: -V/T = 1.987002
@ MULPOP Li 0.56; F -0.56;
-----------------------------------------------------------------------------
@ 7 -106.782560500 5.09D-04 -1.80D-06 4 1 1 0
Virial theorem: -V/T = 1.987013
@ MULPOP Li 0.56; F -0.56;
-----------------------------------------------------------------------------
@ 8 -106.782560536 7.72D-05 -3.65D-08 4 1 1 0
Virial theorem: -V/T = 1.987013
@ MULPOP Li 0.56; F -0.56;
-----------------------------------------------------------------------------
@ 9 -106.782560537 1.51D-05 -9.93D-10 4 1 1 0
Virial theorem: -V/T = 1.987012
@ MULPOP Li 0.56; F -0.56;
-----------------------------------------------------------------------------
@ 10 -106.782560537 2.94D-06 -3.31D-11 4 1 1 0
Virial theorem: -V/T = 1.987013
@ MULPOP Li 0.56; F -0.56;
-----------------------------------------------------------------------------
@ 11 -106.782560537 5.05D-07 -1.05D-12 4 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -106.782560537298 5.05D-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 -26.12724066 -2.42099904 -1.40717604 -0.52489235 0.00557875
0.04591480 0.06584932 0.13752495 0.17392079 0.19073659
0.21334091 0.34917672 0.43893965 0.44488484 0.47233181
0.50836905 0.58642753 0.74165068 0.88104332 0.98677061
1.01092828 1.02484777 1.21032100 1.26628055
2 B1 -0.55487769 0.03543335 0.12370250 0.19531910 0.32995463
0.46311157 0.50040892 0.57103812 0.70355154 0.96379831
1.13997727 1.26306056 1.37393222 1.37642892 1.45862626
1.60899782 1.98705424 2.61980603 3.28731829 4.29103232
4.80776264
3 B2 -0.55487769 0.03543335 0.12370250 0.19531910 0.32995463
0.46311157 0.50040892 0.57103812 0.70355154 0.96379831
1.13997727 1.26306056 1.37393222 1.37642892 1.45862626
1.60899782 1.98705424 2.61980603 3.28731829 4.29103232
4.80776264
4 A2 0.17392079 0.47233181 0.50836905 1.01092828 1.21032100
1.26628055 1.33316218 2.00041988 2.45134543 4.85901579
5.99735409 12.04444996 12.06696206 15.23934912 15.55712139
31.91852854
E(LUMO) : 0.00557875 au (symmetry 1)
- E(HOMO) : -0.52489235 au (symmetry 1)
------------------------------------------
gap : 0.53047110 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 3.016 1.119
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.782560537298
@ Nuclear repulsion: 13.500000000000
@ Electronic energy: -120.282560537298
@ Final gradient norm: 0.000000505210
Date and time (Linux) : Wed Jan 22 22:16:52 2020
Host name : cribbar001
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.0001 0.9724 0.1762 -0.0481 -0.0069 0.0314 0.0458
2 Li :s 0.0003 0.0386 -0.1696 0.2852 -0.1006 0.0655 -0.0593
3 Li :s 0.0009 0.0026 -0.0581 -0.0721 -12.3409 12.6674 37.2459
4 Li :s 0.0016 -0.0801 0.0130 0.0344 21.4091 -27.3008 -63.6238
5 Li :s -0.0001 0.0031 -0.0007 -0.0015 -3.0286 3.0037 6.1381
6 Li :pz 0.0001 0.0067 -0.0883 0.1820 0.0183 0.0087 0.0248
7 Li :pz 0.0013 -0.1432 0.1444 -0.1256 -0.3181 -2.8703 1.4826
8 Li :pz 0.0000 -0.0043 0.0025 -0.0295 -0.0953 -1.1432 1.1179
9 Li :pz -0.0000 0.0008 -0.0004 0.0035 0.5046 1.3909 -0.7230
10 Li :dxx -0.0000 0.0004 0.0045 -0.0144 0.0370 0.0352 -0.0878
11 Li :dyy -0.0000 0.0004 0.0045 -0.0144 0.0370 0.0352 -0.0878
12 Li :dzz 0.0001 -0.0080 -0.0072 0.0087 -0.0477 -0.4554 0.1605
13 Li :dxx -0.0003 0.0044 0.0045 0.0165 -0.1148 0.4355 0.1561
14 Li :dyy -0.0003 0.0044 0.0045 0.0165 -0.1148 0.4355 0.1561
15 Li :dzz -0.0002 0.0078 0.0075 0.0381 0.0608 1.1793 -0.1742
16 Li :dxx -0.0002 0.0111 -0.0005 -0.0039 -2.3142 3.1261 6.9423
17 Li :dyy -0.0002 0.0111 -0.0005 -0.0039 -2.3142 3.1261 6.9423
18 Li :dzz -0.0003 0.0117 -0.0033 -0.0218 -2.3599 2.9578 6.9425
19 Li :fxxz -0.0000 0.0107 -0.0121 0.0080 0.0207 0.1532 -0.0722
20 Li :fyyz -0.0000 0.0107 -0.0121 0.0080 0.0207 0.1532 -0.0722
21 Li :fzzz -0.0000 0.0076 -0.0150 0.0144 -0.0008 0.0260 0.0040
22 Li :fxxz -0.0001 0.0106 -0.0115 0.0123 0.0436 0.3093 -0.1732
23 Li :fyyz -0.0001 0.0106 -0.0115 0.0123 0.0436 0.3093 -0.1732
24 Li :fzzz -0.0001 0.0113 -0.0121 0.0098 0.0489 0.3263 -0.1874
25 Li :g500 0.0000 0.0002 0.0002 -0.0014 0.0072 0.0027 -0.0128
26 Li :g500 0.0000 0.0004 0.0003 -0.0029 0.0144 0.0055 -0.0256
27 Li :g500 0.0000 -0.0002 -0.0000 -0.0051 -0.0027 -0.0781 0.0143
28 Li :g500 0.0000 0.0002 0.0002 -0.0014 0.0072 0.0027 -0.0128
29 Li :g500 0.0000 -0.0002 -0.0000 -0.0051 -0.0027 -0.0781 0.0143
30 Li :g500 0.0000 -0.0008 -0.0007 -0.0033 -0.0128 -0.0964 0.0374
31 F :s 1.0018 -0.0033 0.0081 0.0017 -0.0006 0.0007 0.0009
32 F :s 0.0081 0.1669 -0.9362 0.0004 0.0208 -0.0297 0.0331
33 F :s 0.0003 -0.0062 0.0066 -0.0294 0.0076 -0.0064 -0.0071
34 F :s -0.0026 -0.0012 -0.0052 0.0072 0.0098 -0.0221 0.0048
35 F :s -0.0050 0.0437 -0.0094 0.0292 0.2571 2.2937 -1.1910
36 F :pz -0.0001 -0.0985 0.0243 -0.9833 0.0218 -0.0430 0.0274
37 F :pz -0.0003 -0.0027 0.0014 -0.0219 0.0056 0.0922 -0.0312
38 F :pz 0.0000 0.0116 0.0025 0.1142 -0.0286 -0.3964 0.1380
39 F :pz 0.0003 0.0034 0.0036 -0.0578 -0.0601 -0.5280 0.3102
46 F :dxx 0.0003 -0.0038 0.0005 -0.0205 0.0061 -0.0139 -0.0053
47 F :dyy 0.0003 -0.0038 0.0005 -0.0205 0.0061 -0.0139 -0.0053
48 F :dzz 0.0002 0.0029 -0.0071 -0.0114 0.0083 0.0166 -0.0103
52 F :fxxz 0.0000 -0.0006 0.0010 -0.0118 0.0024 0.0323 -0.0104
53 F :fyyz 0.0000 -0.0006 0.0010 -0.0118 0.0024 0.0323 -0.0104
54 F :fzzz 0.0000 -0.0026 0.0024 -0.0151 0.0019 0.0317 -0.0101
Orbital 8 9 10 11 12 13 14
1 Li :s 0.0381 -0.0000 0.0598 0.0128 -0.0754 -0.0874 -0.2285
2 Li :s 0.0686 -0.0000 0.2481 -0.1046 -0.0236 -0.3677 -0.3586
3 Li :s 23.1659 -0.0000 59.5982 -21.3029 -35.6350 64.2320 9.3311
4 Li :s -51.4253 0.0000 -99.3674 26.9508 87.2222 -93.9236 6.9056
5 Li :s 3.6332 -0.0000 6.3819 -1.6759 -4.2182 4.5332 -0.1851
6 Li :pz -0.0013 -0.0000 -0.0498 0.0271 -0.0498 0.0541 0.0139
7 Li :pz -6.4650 -0.0000 1.3751 -5.8850 14.9885 10.7122 12.7836
8 Li :pz -2.4721 -0.0000 0.4590 -2.7372 2.7630 1.8649 0.7624
9 Li :pz 1.0604 0.0000 -0.1606 0.8959 -0.7024 -0.4605 -0.1461
10 Li :dxx -0.0704 0.4191 0.0701 0.3538 -0.0502 0.3166 -0.0715
11 Li :dyy -0.0704 -0.4191 0.0701 0.3538 -0.0502 0.3166 -0.0715
12 Li :dzz -0.6012 -0.0000 -0.1059 -1.3527 1.3904 1.3413 2.0191
13 Li :dxx 1.6678 -1.8810 -0.4880 -0.3286 -2.8350 -3.2764 -1.1407
14 Li :dyy 1.6678 1.8810 -0.4880 -0.3286 -2.8350 -3.2764 -1.1407
15 Li :dzz 0.9386 0.0000 0.9897 3.8083 -1.9833 -2.7075 -5.8140
16 Li :dxx 5.7485 0.9197 11.7961 -2.6612 -10.8536 11.8169 -1.3666
17 Li :dyy 5.7485 -0.9197 11.7961 -2.6612 -10.8536 11.8169 -1.3666
18 Li :dzz 6.5306 -0.0000 11.0166 -3.9196 -11.4950 11.3604 -0.5888
19 Li :fxxz 0.3191 0.0128 -0.0400 0.4017 -0.6919 -0.4462 -0.1267
20 Li :fyyz 0.3191 -0.0128 -0.0400 0.4017 -0.6919 -0.4462 -0.1267
21 Li :fzzz 0.0721 -0.0000 0.0040 0.0276 -0.1398 -0.0261 0.0437
22 Li :fxxz 0.7089 -0.0340 -0.2125 0.6669 -1.6761 -1.2083 -1.6976
23 Li :fyyz 0.7089 0.0340 -0.2125 0.6669 -1.6761 -1.2083 -1.6976
24 Li :fzzz 0.6993 0.0000 -0.1587 0.8671 -1.5979 -1.1813 -0.6824
25 Li :g500 -0.0478 0.1429 0.0424 0.0791 0.0402 0.1480 -0.0543
26 Li :g500 -0.0957 0.0000 0.0849 0.1582 0.0804 0.2960 -0.1087
27 Li :g500 -0.1038 0.1438 -0.0026 -0.1972 0.1837 0.3745 0.4907
28 Li :g500 -0.0478 -0.1429 0.0424 0.0791 0.0402 0.1480 -0.0543
29 Li :g500 -0.1038 -0.1438 -0.0026 -0.1972 0.1837 0.3745 0.4907
30 Li :g500 -0.0857 -0.0000 -0.0370 -0.3193 0.2124 0.2835 0.6175
31 F :s 0.0087 0.0000 -0.0045 -0.0109 -0.0191 -0.0070 -0.0404
32 F :s 0.1079 0.0000 -0.0259 0.0436 0.0730 0.0573 -0.1585
33 F :s -0.0968 -0.0000 0.0648 0.1533 0.2461 0.1056 0.5810
34 F :s -0.1661 -0.0000 0.1629 0.3399 0.5981 0.3970 2.0834
35 F :s 5.8589 0.0000 -1.9717 3.4975 -14.0590 -9.6758 -18.1772
36 F :pz -0.0218 0.0000 0.0528 0.0953 0.0614 -0.0313 -0.0510
37 F :pz 0.2181 -0.0000 -0.0048 0.2151 -0.4430 -0.2118 0.0542
38 F :pz -0.9165 0.0000 0.0186 -0.9537 1.8653 0.9142 -0.1491
39 F :pz -1.1846 -0.0000 0.3539 -1.0700 2.8878 2.1674 2.5558
40 F :dxx -0.0025 0.0003 0.0019 0.0043 0.0066 0.0022 0.0150
41 F :dyy -0.0025 -0.0003 0.0019 0.0043 0.0066 0.0022 0.0150
42 F :dzz -0.0036 -0.0000 0.0011 0.0045 0.0097 0.0046 0.0152
43 F :dxx -0.0086 0.0002 0.0052 0.0111 0.0211 0.0080 0.0427
44 F :dyy -0.0086 -0.0002 0.0052 0.0111 0.0211 0.0080 0.0427
45 F :dzz -0.0041 -0.0000 0.0043 0.0114 0.0114 0.0075 0.0461
46 F :dxx -0.1193 -0.0004 0.0777 0.1571 0.3126 0.1539 0.7643
47 F :dyy -0.1193 0.0004 0.0777 0.1571 0.3126 0.1539 0.7643
48 F :dzz -0.0364 -0.0000 0.0670 0.2118 0.1489 0.0856 0.7606
52 F :fxxz 0.0746 -0.0002 -0.0004 0.0777 -0.1517 -0.0693 0.0124
53 F :fyyz 0.0746 0.0002 -0.0004 0.0777 -0.1517 -0.0693 0.0124
54 F :fzzz 0.0732 -0.0000 0.0010 0.0751 -0.1499 -0.0692 0.0156
56 F :g500 -0.0013 -0.0000 0.0014 0.0028 0.0035 0.0016 0.0116
57 F :g500 -0.0024 0.0001 0.0013 0.0034 0.0058 0.0020 0.0106
59 F :g500 -0.0024 -0.0001 0.0013 0.0034 0.0058 0.0020 0.0106
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.0869 -0.0006 0.0365 -0.0072 -0.0691 -0.0013 -0.0000
2 Li :px 0.0267 -0.1435 -0.3349 -0.3816 -1.3426 0.6333 0.0000
3 Li :px -0.0175 0.6891 2.2736 1.2100 2.4881 0.0945 0.0000
4 Li :px 0.0026 -1.3715 -1.2276 -0.4832 -0.8106 -0.0339 -0.0000
5 Li :dxz -0.0318 0.0868 -0.2116 0.8943 -0.4749 0.8129 -0.0000
6 Li :dxz 0.0159 -0.3281 1.0591 -3.9885 2.6028 -3.4878 0.0000
7 Li :dxz -0.0185 0.1647 -0.6268 1.7735 -0.6755 0.8760 -0.0000
8 Li :fxxx -0.0049 0.0086 0.0253 0.0049 0.0686 0.0978 0.0843
9 Li :fxyy -0.0049 0.0086 0.0253 0.0049 0.0686 0.0978 -0.2529
10 Li :fxzz -0.0144 0.0190 0.0464 0.0609 0.1042 -0.1828 -0.0000
11 Li :fxxx -0.0057 -0.0300 -0.0885 -0.0303 -0.2451 -0.2674 -0.2645
12 Li :fxyy -0.0057 -0.0300 -0.0885 -0.0303 -0.2451 -0.2674 0.7935
13 Li :fxzz -0.0040 -0.0323 -0.0788 -0.1699 -0.1809 0.9566 -0.0000
14 Li :g500 -0.0011 0.0250 -0.0814 0.2956 -0.1903 0.3288 0.0060
15 Li :g500 -0.0011 0.0250 -0.0814 0.2956 -0.1903 0.3288 -0.0180
16 Li :g500 -0.0029 0.0280 -0.0739 0.2982 -0.1729 0.3612 -0.0000
17 F :px -0.9047 0.0513 -0.1136 -0.1308 0.1965 0.0405 -0.0000
18 F :px 0.0023 0.0162 0.0216 0.0847 0.0413 -0.2967 -0.0000
19 F :px 0.0207 -0.0729 -0.0936 -0.3683 -0.1826 1.2519 0.0000
20 F :px -0.0293 0.0052 -0.0859 0.1563 -0.0862 -1.5785 -0.0000
23 F :dxz 0.0197 0.0031 0.0140 0.0154 0.0315 -0.0642 0.0000
27 F :fxxx -0.0028 0.0073 0.0086 0.0367 0.0177 -0.1201 -0.0016
28 F :fxyy -0.0028 0.0073 0.0086 0.0367 0.0177 -0.1201 0.0047
29 F :fxzz -0.0083 0.0082 0.0087 0.0366 0.0210 -0.1131 -0.0000
Orbital 8 9 10 11
1 Li :px 0.0780 0.3149 0.0150 -0.0957
2 Li :px -1.6320 1.8432 -6.1895 4.4595
3 Li :px 1.2195 1.9455 0.1700 -0.1786
4 Li :px -0.3323 -0.5207 -0.0460 0.0462
5 Li :dxz 1.8630 -0.7301 -2.1182 -1.6244
6 Li :dxz -8.7692 4.4163 3.2767 10.0921
7 Li :dxz 1.4478 -0.5619 -0.7240 -0.9915
8 Li :fxxx 0.0131 0.1289 0.1681 -0.3156
9 Li :fxyy 0.0131 0.1289 0.1681 -0.3156
10 Li :fxzz 0.2109 0.2463 -0.3716 0.7405
11 Li :fxxx 0.0027 -0.6131 0.4854 -0.2243
12 Li :fxyy 0.0027 -0.6131 0.4854 -0.2243
13 Li :fxzz -0.7849 -0.1694 -0.5468 -0.0672
14 Li :g500 0.6054 -0.3075 -0.5921 -0.7818
15 Li :g500 0.6054 -0.3075 -0.5921 -0.7818
16 Li :g500 0.5938 -0.2415 -0.7505 -0.7372
17 F :px 0.2689 -0.2242 -0.1139 0.3415
18 F :px 0.3857 -0.0465 0.4896 -0.2724
19 F :px -1.6532 0.1967 -2.1801 1.3312
20 F :px 1.8604 -1.8715 6.9182 -4.4556
22 F :dxz -0.0026 -0.0007 -0.0046 0.0347
23 F :dxz 0.0039 0.0622 -0.1838 0.3780
27 F :fxxx 0.1648 -0.0241 0.2208 -0.1407
28 F :fxyy 0.1648 -0.0241 0.2208 -0.1407
29 F :fxzz 0.1671 -0.0178 0.2186 -0.1569
30 F :g500 -0.0007 -0.0030 0.0074 -0.0102
31 F :g500 -0.0007 -0.0030 0.0074 -0.0102
32 F :g500 -0.0007 -0.0034 0.0072 -0.0106
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.0869 -0.0006 0.0365 -0.0072 -0.0691 -0.0013 -0.0000
2 Li :py 0.0267 -0.1435 -0.3349 -0.3816 -1.3426 0.6333 0.0000
3 Li :py -0.0175 0.6891 2.2736 1.2100 2.4881 0.0945 -0.0000
4 Li :py 0.0026 -1.3715 -1.2276 -0.4832 -0.8106 -0.0339 0.0000
5 Li :dyz -0.0318 0.0868 -0.2116 0.8943 -0.4749 0.8129 -0.0000
6 Li :dyz 0.0159 -0.3281 1.0591 -3.9885 2.6028 -3.4878 0.0000
7 Li :dyz -0.0185 0.1647 -0.6268 1.7735 -0.6755 0.8760 -0.0000
8 Li :fxxy -0.0049 0.0086 0.0253 0.0049 0.0686 0.0978 -0.2529
9 Li :fyyy -0.0049 0.0086 0.0253 0.0049 0.0686 0.0978 0.0843
10 Li :fyzz -0.0144 0.0190 0.0464 0.0609 0.1042 -0.1828 0.0000
11 Li :fxxy -0.0057 -0.0300 -0.0885 -0.0303 -0.2451 -0.2674 0.7935
12 Li :fyyy -0.0057 -0.0300 -0.0885 -0.0303 -0.2451 -0.2674 -0.2645
13 Li :fyzz -0.0040 -0.0323 -0.0788 -0.1699 -0.1809 0.9566 -0.0000
14 Li :g500 -0.0011 0.0250 -0.0814 0.2956 -0.1903 0.3288 -0.0180
15 Li :g500 -0.0011 0.0250 -0.0814 0.2956 -0.1903 0.3288 0.0060
16 Li :g500 -0.0029 0.0280 -0.0739 0.2982 -0.1729 0.3612 -0.0000
17 F :py -0.9047 0.0513 -0.1136 -0.1308 0.1965 0.0405 -0.0000
18 F :py 0.0023 0.0162 0.0216 0.0847 0.0413 -0.2967 0.0000
19 F :py 0.0207 -0.0729 -0.0936 -0.3683 -0.1826 1.2519 0.0000
20 F :py -0.0293 0.0052 -0.0859 0.1563 -0.0862 -1.5785 -0.0000
23 F :dyz 0.0197 0.0031 0.0140 0.0154 0.0315 -0.0642 0.0000
27 F :fxxy -0.0028 0.0073 0.0086 0.0367 0.0177 -0.1201 0.0047
28 F :fyyy -0.0028 0.0073 0.0086 0.0367 0.0177 -0.1201 -0.0016
29 F :fyzz -0.0083 0.0082 0.0087 0.0366 0.0210 -0.1131 -0.0000
Orbital 8 9 10 11
1 Li :py 0.0780 0.3149 0.0150 -0.0957
2 Li :py -1.6320 1.8432 -6.1895 4.4595
3 Li :py 1.2195 1.9455 0.1700 -0.1786
4 Li :py -0.3323 -0.5207 -0.0460 0.0462
5 Li :dyz 1.8630 -0.7301 -2.1182 -1.6244
6 Li :dyz -8.7692 4.4163 3.2767 10.0921
7 Li :dyz 1.4478 -0.5619 -0.7240 -0.9915
8 Li :fxxy 0.0131 0.1289 0.1681 -0.3156
9 Li :fyyy 0.0131 0.1289 0.1681 -0.3156
10 Li :fyzz 0.2109 0.2463 -0.3716 0.7405
11 Li :fxxy 0.0027 -0.6131 0.4854 -0.2243
12 Li :fyyy 0.0027 -0.6131 0.4854 -0.2243
13 Li :fyzz -0.7849 -0.1694 -0.5468 -0.0672
14 Li :g500 0.6054 -0.3075 -0.5921 -0.7818
15 Li :g500 0.6054 -0.3075 -0.5921 -0.7818
16 Li :g500 0.5938 -0.2415 -0.7505 -0.7372
17 F :py 0.2689 -0.2242 -0.1139 0.3415
18 F :py 0.3857 -0.0465 0.4896 -0.2724
19 F :py -1.6532 0.1967 -2.1801 1.3312
20 F :py 1.8604 -1.8715 6.9182 -4.4556
22 F :dyz -0.0026 -0.0007 -0.0046 0.0347
23 F :dyz 0.0039 0.0622 -0.1838 0.3780
27 F :fxxy 0.1648 -0.0241 0.2208 -0.1407
28 F :fyyy 0.1648 -0.0241 0.2208 -0.1407
29 F :fyzz 0.1671 -0.0178 0.2186 -0.1569
30 F :g500 -0.0007 -0.0030 0.0074 -0.0102
31 F :g500 -0.0007 -0.0030 0.0074 -0.0102
32 F :g500 -0.0007 -0.0034 0.0072 -0.0106
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.8381 1.6983 0.8480 -3.0718 -0.0677 -0.0000 0.0888
2 Li :dxy 3.7620 -7.8710 -3.8475 11.4840 0.7082 0.0000 -0.0922
3 Li :dxy -1.8394 1.6383 0.7529 -1.4303 -0.0851 -0.0000 0.0097
4 Li :fxyz -0.0256 -0.1979 0.4234 0.0487 0.4502 -0.0000 1.5951
5 Li :fxyz 0.0680 0.6106 -1.1603 -0.0119 -0.1916 0.0000 -1.0265
6 Li :g500 -0.2857 0.5984 0.2814 -1.0695 -0.1867 -0.2887 0.0237
7 Li :g500 -0.2857 0.5984 0.2814 -1.0695 -0.1867 0.2887 0.0237
8 Li :g500 -0.2876 0.5756 0.3335 -1.1114 0.6435 -0.0000 -0.1044
9 F :dxy -0.0005 -0.0016 0.0001 -0.0038 0.0146 -0.0000 0.0093
10 F :dxy -0.0004 0.0018 -0.0129 -0.0059 -0.0191 -0.0000 0.0033
11 F :dxy 0.0008 0.0200 -0.0879 -0.0114 -0.2843 0.0000 -0.0347
13 F :fxyz 0.0004 -0.0089 0.0161 0.0096 0.0311 -0.0000 0.0289
14 F :g500 -0.0002 -0.0008 0.0019 -0.0011 0.0105 0.0002 0.0035
15 F :g500 -0.0002 -0.0008 0.0019 -0.0011 0.0105 -0.0002 0.0035
16 F :g500 -0.0003 -0.0008 0.0015 -0.0018 0.0108 0.0000 0.0031
Orbital 8 9 10
1 Li :dxy 0.8689 -0.6500 0.1598
2 Li :dxy -9.8735 -0.2769 1.2939
3 Li :dxy 0.9513 0.0324 -0.1125
4 Li :fxyz 0.1468 -1.1469 0.3130
5 Li :fxyz -0.0520 0.3540 -0.2117
6 Li :g500 1.0845 0.0977 -0.1560
7 Li :g500 1.0845 0.0977 -0.1560
8 Li :g500 1.1396 -0.3894 -0.1608
9 F :dxy -0.0027 -0.0054 -0.0402
10 F :dxy -0.0221 0.1769 -0.0158
11 F :dxy -0.1591 1.7229 -0.0438
12 F :fxyz 0.0038 0.0017 -0.0915
13 F :fxyz -0.0054 0.0009 1.0721
14 F :g500 0.0027 -0.0345 -0.0264
15 F :g500 0.0027 -0.0345 -0.0264
16 F :g500 0.0030 -0.0328 -0.0301
Total CPU time used in SIRIUS : 3.06 seconds
Total wall time used in SIRIUS : 1.15 seconds
Date and time (Linux) : Wed Jan 22 22:16:52 2020
Host name : cribbar001
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 286
Number of t2 amplitudes : 87654
Total number of amplitudes in ccsd : 87940
Iter. 1: Coupled cluster MP2 energy : -107.1533100683780475
Iter. 1: Coupled cluster CC2 energy : -107.1532147280255316
Iter. 2: Coupled cluster CC2 energy : -107.1559162019501485
Iter. 3: Coupled cluster CC2 energy : -107.1566682388951790
Iter. 4: Coupled cluster CC2 energy : -107.1565497368202386
Iter. 5: Coupled cluster CC2 energy : -107.1565379149716932
Iter. 6: Coupled cluster CC2 energy : -107.1565669817891120
Iter. 7: Coupled cluster CC2 energy : -107.1565706247672978
Iter. 8: Coupled cluster CC2 energy : -107.1565677335657796
Iter. 9: Coupled cluster CC2 energy : -107.1565677392673877
CC2 energy converged to within 0.10D-07 is -107.156567739267
Final 2-norm of the CC vector function: 2.28858205D-05
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.7825605373
Total MP2 energy: -107.1533100684
Total CC2 energy: -107.1565677393
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87940
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.169
Start vector guessed from diagonal
... selected element no.170
Start vector guessed from diagonal
... selected element no.225
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2359876238 6.4215498987
2 0.3157042972 8.5907509292
3 0.3441425217 9.3645943819
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.920580115516401
@@ 1 2 -106.840863442019199
@@ 1 3 -106.812425217533672
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8330 %
Double Excitation Contribution : 7.1670 %
||T1||/||T2|| : 3.5990
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 | | 0.753921 |
| 1 1 | 3 4 | 171 | | 0.510953 |
| 1 1 | 6 4 | 174 | | -0.202168 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.055117 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.055524 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | -0.054662 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | -0.054661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9394
Printed all single excitations greater than 0.192700
Printed all double excitations greater than 0.053542
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6433 %
Double Excitation Contribution : 7.3567 %
||T1||/||T2|| : 3.5487
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 | | 0.841346 |
| 1 1 | 4 4 | 172 | | -0.361787 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.067427 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.065011 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | 26048 | -0.056306 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | -0.059228 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | 33581 | -0.056306 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | -0.059228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9278
Printed all single excitations greater than 0.192503
Printed all double excitations greater than 0.054247
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2052 %
Double Excitation Contribution : 7.7948 %
||T1||/||T2|| : 3.4393
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 | | 0.582735 |
| 1 1 | 3 4 | 171 | | -0.693489 |
| 1 1 | 6 4 | 174 | | 0.256434 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 4 4 3 | 171 116 | 14651 | 0.011481 |
| 1 1 1 1 | 3 7 4 3 | 171 119 | 14654 | 0.011260 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | 14316 | -0.016217 |
| 1 1 1 1 | 3 8 4 3 | 171 120 | 14655 | 0.018689 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | 14322 | -0.018666 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | 14661 | 0.021655 |
| 1 1 1 1 | 3 15 4 3 | 171 127 | 14662 | 0.011977 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | 14332 | -0.014886 |
| 1 1 1 1 | 3 24 4 3 | 171 136 | 14671 | 0.017107 |
| 1 1 1 1 | 3 25 4 3 | 171 137 | 14672 | -0.012112 |
| 1 1 1 1 | 3 31 4 3 | 171 143 | 14678 | -0.012550 |
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.018822 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | 0.016086 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | 15220 | -0.021769 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.043908 |
| 1 1 1 1 | 9 1 4 4 | 177 169 | 15745 | 0.013950 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.047134 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | 17005 | 0.034316 |
| 1 1 1 1 | 21 1 4 4 | 189 169 | 17935 | -0.024173 |
| 1 1 1 1 | 24 1 4 4 | 192 169 | 18505 | -0.013042 |
| 1 1 1 1 | 30 1 4 4 | 198 169 | 19672 | -0.019229 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | -0.018487 |
| 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | 0.019691 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.054499 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | 16461 | 0.053387 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | 17007 | -0.038632 |
| 1 1 1 1 | 21 3 4 4 | 189 171 | 17937 | 0.028789 |
| 1 1 1 1 | 24 3 4 4 | 192 171 | 18507 | 0.014200 |
| 1 1 1 1 | 25 3 4 4 | 193 171 | 18699 | 0.012000 |
| 1 1 1 1 | 26 3 4 4 | 194 171 | 18892 | 0.013422 |
| 1 1 1 1 | 30 3 4 4 | 198 171 | 19674 | 0.022070 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | 15399 | -0.014335 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | 16464 | -0.017773 |
| 1 1 1 1 | 16 6 4 4 | 184 174 | 17010 | 0.012804 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | 25369 | -0.022304 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | 25594 | 0.038959 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.038117 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | -0.043365 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.043404 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | 26965 | 0.025265 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | 27430 | -0.026537 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | 28135 | -0.018563 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | 28610 | -0.015759 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | 29089 | -0.011704 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | 29330 | -0.011373 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | 25371 | 0.023287 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | 25596 | -0.042764 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | 25822 | -0.040390 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | 26049 | 0.050635 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | 26736 | 0.047253 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | 26967 | -0.031800 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | 27432 | 0.030651 |
| 2 1 2 1 | 13 3 1 4 | 237 171 | 28137 | 0.021407 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | 28612 | 0.018467 |
| 2 1 2 1 | 17 3 1 4 | 241 171 | 29091 | 0.013278 |
| 2 1 2 1 | 18 3 1 4 | 242 171 | 29332 | 0.013404 |
| 2 1 2 1 | 2 6 1 4 | 226 174 | 25599 | 0.014593 |
| 2 1 2 1 | 3 6 1 4 | 227 174 | 25825 | 0.012256 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | 26052 | -0.018448 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | 26739 | -0.014846 |
| 2 1 2 1 | 8 6 1 4 | 232 174 | 26970 | 0.012636 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | 32809 | -0.022304 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | 33065 | 0.038957 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.038118 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | -0.043365 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.043404 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | 34622 | 0.025265 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | 35149 | -0.026537 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | 35947 | -0.018563 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | 36484 | -0.015759 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | 37025 | -0.011704 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | 37297 | -0.011373 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | 32811 | 0.023287 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | 33067 | -0.042765 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | 33324 | -0.040389 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | 33582 | 0.050636 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | 34362 | 0.047253 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | 34624 | -0.031800 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | 35151 | 0.030651 |
| 3 1 3 1 | 13 3 1 4 | 268 171 | 35949 | 0.021407 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | 36486 | 0.018467 |
| 3 1 3 1 | 17 3 1 4 | 272 171 | 37027 | 0.013278 |
| 3 1 3 1 | 18 3 1 4 | 273 171 | 37299 | 0.013404 |
| 3 1 3 1 | 2 6 1 4 | 257 174 | 33070 | 0.014593 |
| 3 1 3 1 | 3 6 1 4 | 258 174 | 33327 | 0.012257 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | 33585 | -0.018447 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | 34365 | -0.014846 |
| 3 1 3 1 | 8 6 1 4 | 263 174 | 34627 | 0.012636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.192047
Printed all double excitations greater than 0.011168
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 175594
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.169
Start vector guessed from diagonal
... selected element no.170
Start vector guessed from diagonal
... selected element no.225
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2349869965 6.3943214451
2 0.3134127221 8.5283939964
3 0.3436878067 9.3522209557
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.921580742803442
@@ 1 2 -106.843155017203756
@@ 1 3 -106.812879932591954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2808 %
Double Excitation Contribution (+/-): 0.9634 % / 1.7558 %
||T1||/||T2|| : 5.9812
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 | | 0.765240 |
| 1 1 | 3 4 | 171 | | 0.523085 |
| 1 1 | 6 4 | 174 | | -0.204411 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | 0.007686 |
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.009384 |
| 1 1 1 1 | 24 1 4 3 | 192 113 | (+) 18449 | 0.006638 |
| 1 1 1 1 | 28 1 4 3 | 196 113 | (+) 19223 | 0.006843 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009991 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.011709 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | 0.007810 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.009226 |
| 1 1 1 1 | 1 25 4 3 | 169 137 | (-) 14333 | -0.006638 |
| 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | -0.006796 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.007173 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.008905 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.024743 |
| 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | 0.006943 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.027695 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.020190 |
| 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | -0.015627 |
| 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | -0.007652 |
| 1 1 1 1 | 26 1 4 4 | 194 169 | (-) 18890 | -0.007673 |
| 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | -0.011900 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.014745 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.017640 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.012878 |
| 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | -0.010609 |
| 1 1 1 1 | 30 3 4 4 | 198 171 | (-) 19674 | -0.007855 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.010469 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.012317 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.019606 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.023073 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.018806 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.020721 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | -0.024237 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | -0.027810 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.022388 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.024630 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.015956 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.017734 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.015284 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.016459 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.010599 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.011532 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.008912 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.010013 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | -0.007127 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | -0.007099 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | -0.007325 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.007740 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.011949 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.015060 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.011334 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.012693 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.015819 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.018949 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.013875 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.015409 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.011303 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.012696 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.010120 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.010915 |
| 2 1 2 1 | 13 3 1 4 | 237 171 | (+) 28137 | -0.007029 |
| 2 1 2 1 | 13 3 1 4 | 237 171 | (-) 28137 | -0.007649 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.006746 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.007659 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.010469 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.012317 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.019606 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.023072 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.018806 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.020721 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | -0.024237 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | -0.027810 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.022388 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.024630 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.015956 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.017734 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.015284 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.016459 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.010599 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.011532 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.008912 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.010013 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | -0.007127 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | -0.007099 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | -0.007325 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.007740 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.011950 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.015059 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.011334 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.012692 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.015819 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.018949 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.013875 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.015409 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.011303 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.012696 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.010120 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.010916 |
| 3 1 3 1 | 13 3 1 4 | 268 171 | (+) 35949 | -0.007029 |
| 3 1 3 1 | 13 3 1 4 | 268 171 | (-) 35949 | -0.007650 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.006746 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.007659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.197262
Printed all double excitations greater than 0.006596
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1614 %
Double Excitation Contribution (+/-): 1.0192 % / 1.8194 %
||T1||/||T2|| : 5.8505
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 | | 0.842981 |
| 1 1 | 4 4 | 172 | | -0.378868 |
| 1 1 | 7 4 | 175 | | -0.197766 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 4 3 | 176 114 | (+) 15514 | 0.008363 |
| 1 1 1 1 | 14 2 4 3 | 182 114 | (+) 16585 | 0.010326 |
| 1 1 1 1 | 24 2 4 3 | 192 114 | (+) 18450 | 0.007442 |
| 1 1 1 1 | 25 2 4 3 | 193 114 | (+) 18642 | -0.006764 |
| 1 1 1 1 | 28 2 4 3 | 196 114 | (+) 19224 | 0.007359 |
| 1 1 1 1 | 2 8 4 3 | 170 120 | (-) 14485 | 0.011058 |
| 1 1 1 1 | 2 14 4 3 | 170 126 | (-) 14491 | 0.012912 |
| 1 1 1 1 | 2 15 4 3 | 170 127 | (-) 14492 | 0.007091 |
| 1 1 1 1 | 2 24 4 3 | 170 136 | (-) 14501 | 0.010431 |
| 1 1 1 1 | 2 25 4 3 | 170 137 | (-) 14502 | -0.007066 |
| 1 1 1 1 | 2 31 4 3 | 170 143 | (-) 14508 | -0.007704 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.012955 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.012167 |
| 1 1 1 1 | 6 2 4 4 | 174 170 | (-) 15221 | -0.008334 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.029274 |
| 1 1 1 1 | 9 2 4 4 | 177 170 | (-) 15746 | 0.008401 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | -0.032300 |
| 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | 0.024163 |
| 1 1 1 1 | 21 2 4 4 | 189 170 | (-) 17936 | -0.016747 |
| 1 1 1 1 | 24 2 4 4 | 192 170 | (-) 18506 | -0.009115 |
| 1 1 1 1 | 26 2 4 4 | 194 170 | (-) 18891 | -0.007283 |
| 1 1 1 1 | 30 2 4 4 | 198 170 | (-) 19673 | -0.013679 |
| 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.010863 |
| 1 1 1 1 | 13 4 4 4 | 181 172 | (-) 16462 | 0.013040 |
| 1 1 1 1 | 16 4 4 4 | 184 172 | (-) 17008 | -0.009818 |
| 1 1 1 1 | 21 4 4 4 | 189 172 | (-) 17938 | 0.007285 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (+) 25370 | -0.012479 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | -0.013732 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | 0.022403 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.024403 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.022549 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.025077 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | -0.025578 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | -0.028117 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | -0.026974 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.029589 |
| 2 1 2 1 | 8 2 1 4 | 232 170 | (+) 26966 | 0.015237 |
| 2 1 2 1 | 8 2 1 4 | 232 170 | (-) 26966 | 0.016964 |
| 2 1 2 1 | 9 2 1 4 | 233 170 | (+) 27198 | 0.007367 |
| 2 1 2 1 | 9 2 1 4 | 233 170 | (-) 27198 | 0.007039 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | (+) 27431 | -0.017012 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | (-) 27431 | -0.018338 |
| 2 1 2 1 | 13 2 1 4 | 237 170 | (+) 28136 | -0.011780 |
| 2 1 2 1 | 13 2 1 4 | 237 170 | (-) 28136 | -0.012835 |
| 2 1 2 1 | 15 2 1 4 | 239 170 | (+) 28611 | -0.009592 |
| 2 1 2 1 | 15 2 1 4 | 239 170 | (-) 28611 | -0.010928 |
| 2 1 2 1 | 17 2 1 4 | 241 170 | (+) 29090 | -0.008481 |
| 2 1 2 1 | 17 2 1 4 | 241 170 | (-) 29090 | -0.008337 |
| 2 1 2 1 | 18 2 1 4 | 242 170 | (+) 29331 | -0.006988 |
| 2 1 2 1 | 18 2 1 4 | 242 170 | (-) 29331 | -0.007955 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | -0.009141 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | -0.010070 |
| 2 1 2 1 | 3 4 1 4 | 227 172 | (+) 25823 | -0.007612 |
| 2 1 2 1 | 3 4 1 4 | 227 172 | (-) 25823 | -0.009811 |
| 2 1 2 1 | 4 4 1 4 | 228 172 | (+) 26050 | 0.011034 |
| 2 1 2 1 | 4 4 1 4 | 228 172 | (-) 26050 | 0.012063 |
| 2 1 2 1 | 7 4 1 4 | 231 172 | (+) 26737 | 0.010530 |
| 2 1 2 1 | 7 4 1 4 | 231 172 | (-) 26737 | 0.012108 |
| 2 1 2 1 | 8 4 1 4 | 232 172 | (+) 26968 | -0.006877 |
| 2 1 2 1 | 8 4 1 4 | 232 172 | (-) 26968 | -0.007560 |
| 2 1 2 1 | 10 4 1 4 | 234 172 | (+) 27433 | 0.007153 |
| 2 1 2 1 | 10 4 1 4 | 234 172 | (-) 27433 | 0.007723 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (+) 32810 | -0.012479 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | -0.013732 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | 0.022403 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.024403 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.022548 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.025077 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | -0.025578 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | -0.028117 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | -0.026974 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.029589 |
| 3 1 3 1 | 8 2 1 4 | 263 170 | (+) 34623 | 0.015237 |
| 3 1 3 1 | 8 2 1 4 | 263 170 | (-) 34623 | 0.016964 |
| 3 1 3 1 | 9 2 1 4 | 264 170 | (+) 34886 | 0.007367 |
| 3 1 3 1 | 9 2 1 4 | 264 170 | (-) 34886 | 0.007039 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | (+) 35150 | -0.017012 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | (-) 35150 | -0.018338 |
| 3 1 3 1 | 13 2 1 4 | 268 170 | (+) 35948 | -0.011780 |
| 3 1 3 1 | 13 2 1 4 | 268 170 | (-) 35948 | -0.012835 |
| 3 1 3 1 | 15 2 1 4 | 270 170 | (+) 36485 | -0.009592 |
| 3 1 3 1 | 15 2 1 4 | 270 170 | (-) 36485 | -0.010928 |
| 3 1 3 1 | 17 2 1 4 | 272 170 | (+) 37026 | -0.008481 |
| 3 1 3 1 | 17 2 1 4 | 272 170 | (-) 37026 | -0.008337 |
| 3 1 3 1 | 18 2 1 4 | 273 170 | (+) 37298 | -0.006988 |
| 3 1 3 1 | 18 2 1 4 | 273 170 | (-) 37298 | -0.007955 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | -0.009141 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | -0.010070 |
| 3 1 3 1 | 3 4 1 4 | 258 172 | (+) 33325 | -0.007612 |
| 3 1 3 1 | 3 4 1 4 | 258 172 | (-) 33325 | -0.009811 |
| 3 1 3 1 | 4 4 1 4 | 259 172 | (+) 33583 | 0.011034 |
| 3 1 3 1 | 4 4 1 4 | 259 172 | (-) 33583 | 0.012063 |
| 3 1 3 1 | 7 4 1 4 | 262 172 | (+) 34363 | 0.010530 |
| 3 1 3 1 | 7 4 1 4 | 262 172 | (-) 34363 | 0.012108 |
| 3 1 3 1 | 8 4 1 4 | 263 172 | (+) 34625 | -0.006877 |
| 3 1 3 1 | 8 4 1 4 | 263 172 | (-) 34625 | -0.007560 |
| 3 1 3 1 | 10 4 1 4 | 265 172 | (+) 35152 | 0.007153 |
| 3 1 3 1 | 10 4 1 4 | 265 172 | (-) 35152 | 0.007723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.197141
Printed all double excitations greater than 0.006739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7980 %
Double Excitation Contribution (+/-): 1.1535 % / 2.0485 %
||T1||/||T2|| : 5.4983
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 | | 0.599331 |
| 1 1 | 3 4 | 171 | | -0.705451 |
| 1 1 | 6 4 | 174 | | 0.266383 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.007700 |
| 1 1 1 1 | 8 3 4 3 | 176 115 | (+) 15515 | -0.007227 |
| 1 1 1 1 | 14 3 4 3 | 182 115 | (+) 16586 | -0.008757 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.008411 |
| 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | -0.009411 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.009626 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | -0.010974 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.007662 |
| 1 1 1 1 | 3 24 4 3 | 171 136 | (-) 14671 | -0.008688 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.008899 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | -0.019354 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.026187 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.024665 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.017813 |
| 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | -0.012492 |
| 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | -0.009887 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.008679 |
| 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | 0.010728 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.024014 |
| 1 1 1 1 | 9 3 4 4 | 177 171 | (-) 15747 | -0.007294 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.026581 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.019413 |
| 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | 0.014519 |
| 1 1 1 1 | 24 3 4 4 | 192 171 | (-) 18507 | 0.007325 |
| 1 1 1 1 | 30 3 4 4 | 198 171 | (-) 19674 | 0.011234 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | -0.009085 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | -0.008850 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.010250 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.011112 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.018928 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.019727 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.018347 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.019555 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | -0.021215 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | -0.022168 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.020599 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.022340 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.011955 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.012978 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.012719 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.013663 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.008772 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.009552 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.008112 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | 0.011243 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.012165 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.019319 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.022023 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.018691 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.020557 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.022427 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.025865 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.021891 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.023994 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | -0.014371 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.016184 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.014428 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.015562 |
| 2 1 2 1 | 13 3 1 4 | 237 171 | (+) 28137 | 0.009990 |
| 2 1 2 1 | 13 3 1 4 | 237 171 | (-) 28137 | 0.010876 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | (+) 28612 | 0.008332 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | 0.009381 |
| 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | 0.007390 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | -0.007787 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.009494 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | -0.007711 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.010248 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.011114 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.018929 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.019726 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.018346 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.019555 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | -0.021215 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | -0.022168 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.020599 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.022340 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.011955 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.012978 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.012719 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.013663 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.008772 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.009552 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.008112 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | 0.011244 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.012164 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.019319 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.022023 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.018692 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.020556 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.022427 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.025865 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.021891 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.023994 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | -0.014371 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.016184 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.014427 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.015562 |
| 3 1 3 1 | 13 3 1 4 | 268 171 | (+) 35949 | 0.009990 |
| 3 1 3 1 | 13 3 1 4 | 268 171 | (-) 35949 | 0.010876 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | (+) 36486 | 0.008332 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | 0.009381 |
| 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | 0.007390 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | -0.007787 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.009494 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | -0.007711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.196772
Printed all double excitations greater than 0.007158
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 94
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3002732099 8.1708496838
2 0.3084160420 8.3924274149
3 0.3753583652 10.2140206928
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.856294529321303
@@ 2 2 -106.848151697283924
@@ 2 3 -106.781209374032613
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2634 %
Double Excitation Contribution : 6.7366 %
||T1||/||T2|| : 3.7208
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 | | 0.753975 |
| 1 2 | 3 1 | 127 | | 0.506206 |
| 1 2 | 6 1 | 130 | | -0.196225 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 15 1 4 | 18 183 | 35690 | 0.053132 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | -0.062202 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.052410 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | 35723 | -0.052432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9356
Printed all single excitations greater than 0.193146
Printed all double excitations greater than 0.051910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7461 %
Double Excitation Contribution : 7.2539 %
||T1||/||T2|| : 3.5757
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 | | 0.818099 |
| 2 1 | 2 4 | 95 | | -0.449560 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.059849 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.061991 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | 26857 | -0.057458 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.056108 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | -0.058370 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.056653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.192610
Printed all double excitations greater than 0.053866
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5462 %
Double Excitation Contribution : 7.4538 %
||T1||/||T2|| : 3.5236
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 | | 0.464638 |
| 2 1 | 2 4 | 95 | | 0.790285 |
| 2 1 | 4 4 | 97 | | -0.264532 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.055364 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | -0.058040 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | 27112 | -0.057885 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | 27143 | -0.055570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.192402
Printed all double excitations greater than 0.054603
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 94
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2987802598 8.1302244424
2 0.3073966696 8.3646888808
3 0.3744736848 10.1899473129
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.857787479517071
@@ 2 2 -106.849171069686250
@@ 2 3 -106.782094054493669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6540 %
Double Excitation Contribution (+/-): 0.7304 % / 1.6156 %
||T1||/||T2|| : 6.4517
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 | | 0.760437 |
| 1 2 | 3 1 | 127 | | 0.516339 |
| 1 2 | 6 1 | 130 | | -0.200225 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | 0.009085 |
| 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | 0.010602 |
| 2 1 1 1 | 31 14 4 4 | 124 182 | (-) 35600 | 0.007670 |
| 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.012785 |
| 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.023633 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.022513 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | 0.028835 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.026134 |
| 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | -0.018612 |
| 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | -0.007154 |
| 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | 0.017425 |
| 2 1 1 1 | 29 15 1 4 | 29 183 | (-) 35701 | 0.011635 |
| 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | 0.009709 |
| 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.008565 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.010179 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.011899 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.018985 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.022083 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | 0.018071 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.019858 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | -0.023276 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | 0.026360 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.021193 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.022972 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | 0.015064 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | -0.016515 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | -0.014202 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | 0.015295 |
| 2 1 1 1 | 29 15 2 4 | 60 183 | (+) 35732 | -0.009726 |
| 2 1 1 1 | 29 15 2 4 | 60 183 | (-) 35732 | 0.010362 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (+) 35734 | -0.008281 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | 0.008686 |
| 2 1 1 1 | 2 15 3 4 | 64 183 | (+) 35736 | -0.006971 |
| 2 1 1 1 | 2 15 3 4 | 64 183 | (-) 35736 | 0.007490 |
| 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | 0.007034 |
| 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | 0.007538 |
| 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | -0.014423 |
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.013571 |
| 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.018685 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | 0.016174 |
| 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | -0.012991 |
| 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.011462 |
| 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | 0.007667 |
| 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.006554 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | 0.007386 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | 0.011446 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | -0.014285 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | 0.010726 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | -0.012010 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.015098 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.017882 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | -0.012962 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | 0.014191 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | 0.010671 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | -0.011851 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.009339 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.010080 |
| 2 1 1 1 | 13 18 2 4 | 44 186 | (+) 36304 | -0.006405 |
| 2 1 1 1 | 13 18 2 4 | 44 186 | (-) 36304 | 0.006829 |
| 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | 0.006667 |
| 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | -0.006568 |
| 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | -0.007299 |
| 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | 0.019196 |
| 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | 0.011198 |
| 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.021033 |
| 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | 0.013214 |
| 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | 0.009102 |
| 2 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.006946 |
| 2 1 1 1 | 24 51 2 4 | 55 219 | (+) 42783 | 0.006148 |
| 2 1 1 1 | 11 55 3 4 | 73 223 | (-) 43585 | -0.006376 |
| 1 1 2 1 | 1 14 1 4 | 125 182 | (-) 35601 | -0.006605 |
| 1 1 2 1 | 33 14 1 4 | 157 182 | (-) 35633 | 0.009041 |
| 1 1 2 1 | 34 14 1 4 | 158 182 | (-) 35634 | -0.007056 |
| 1 1 2 1 | 35 14 1 4 | 159 182 | (-) 35635 | 0.009163 |
| 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | 0.022036 |
| 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.022685 |
| 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | -0.017400 |
| 1 1 2 1 | 53 14 1 4 | 177 182 | (-) 35653 | 0.012287 |
| 1 1 2 1 | 19 17 1 4 | 143 185 | (-) 36207 | 0.006130 |
| 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | 0.013535 |
| 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | 0.014413 |
| 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | -0.011001 |
| 1 1 2 1 | 37 17 1 4 | 161 185 | (-) 36225 | 0.008356 |
| 1 1 2 1 | 46 17 1 4 | 170 185 | (-) 36234 | 0.006606 |
| 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | 0.007831 |
| 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | -0.015939 |
| 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | -0.009956 |
| 4 1 3 1 | 2 14 1 4 | 182 182 | (-) 35658 | 0.006520 |
| 4 1 3 1 | 6 14 1 4 | 186 182 | (-) 35662 | 0.010173 |
| 4 1 3 1 | 13 43 1 4 | 193 211 | (+) 41353 | 0.011705 |
| 4 1 3 1 | 15 43 1 4 | 195 211 | (+) 41355 | 0.007959 |
| 2 2 1 2 | 23 1 1 1 | 23 225 | (+) 43927 | 0.009653 |
| 2 2 1 2 | 25 1 1 1 | 25 225 | (+) 43929 | 0.006263 |
| 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.006376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.197640
Printed all double excitations greater than 0.006127
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2003 %
Double Excitation Contribution (+/-): 0.9647 % / 1.8350 %
||T1||/||T2|| : 5.8922
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 | | 0.827363 |
| 2 1 | 2 4 | 95 | | -0.467428 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.008537 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.010981 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.010200 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.012720 |
| 2 1 1 1 | 7 25 3 3 | 69 137 | (-) 26725 | 0.006985 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (+) 26734 | -0.007189 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.010143 |
| 2 1 1 1 | 17 25 3 3 | 79 137 | (-) 26735 | -0.006989 |
| 2 1 1 1 | 20 25 3 3 | 82 137 | (+) 26738 | -0.007300 |
| 2 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.007480 |
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.011476 |
| 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.010451 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.010951 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.008961 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.030190 |
| 2 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | -0.007897 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.031349 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.012638 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.013840 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.022762 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024957 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.022248 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.024171 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.026419 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.029014 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.025974 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.028323 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.016116 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.017769 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.016711 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.017970 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.011575 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.012588 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.009505 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.010788 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.007992 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.007899 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | -0.006941 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | 0.007873 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.014532 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.015775 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.011424 |
| 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.009089 |
| 2 1 1 1 | 3 27 2 3 | 34 139 | (-) 27082 | -0.006850 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.012362 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.007718 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.011310 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.012116 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.016083 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.013212 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.014000 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | -0.009720 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.010327 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.009452 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.009533 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.006783 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.011547 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.012896 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.010408 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.011441 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.014323 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.015794 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.012619 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.013841 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.009394 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.010222 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.008770 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.009426 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.022846 |
| 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.016692 |
| 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.008676 |
| 1 1 2 1 | 11 25 1 3 | 135 137 | (-) 26791 | 0.006704 |
| 1 1 2 1 | 12 25 1 3 | 136 137 | (-) 26792 | 0.007493 |
| 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.013109 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.012980 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.016812 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.024777 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.020814 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.024293 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.025516 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.029158 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.026388 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.028541 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.016336 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.017779 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.017070 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.018021 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | -0.011837 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.012618 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | -0.006754 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | -0.009706 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | 0.010790 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | (+) 26839 | -0.008098 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | 0.007889 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | (+) 26840 | -0.007095 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | (-) 26840 | 0.007877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.197180
Printed all double excitations greater than 0.006693
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0233 %
Double Excitation Contribution (+/-): 1.0527 % / 1.9240 %
||T1||/||T2|| : 5.7091
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 | | 0.491926 |
| 2 1 | 2 4 | 95 | | 0.800612 |
| 2 1 | 4 4 | 97 | | -0.278736 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.006917 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.007955 |
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.007745 |
| 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.007376 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.007157 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.020348 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.020359 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.008526 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.009239 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.014844 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.016058 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.015194 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.016395 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.016416 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.017975 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.017235 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.018722 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.009484 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.010589 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.010551 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.011360 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.007274 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.007939 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.010976 |
| 2 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | -0.009605 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.010509 |
| 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.007797 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.027936 |
| 2 1 1 1 | 13 27 1 3 | 13 139 | (-) 27061 | -0.007103 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.029344 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.021393 |
| 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | 0.016059 |
| 2 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | 0.008069 |
| 2 1 1 1 | 30 27 1 3 | 30 139 | (-) 27078 | 0.007503 |
| 2 1 1 1 | 3 27 2 3 | 34 139 | (-) 27082 | 0.012425 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.014426 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.022209 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.021794 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.022394 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.020081 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.028145 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.024542 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.026238 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | 0.016018 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.017777 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.016378 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.017192 |
| 2 1 1 1 | 11 27 3 3 | 73 139 | (+) 27121 | -0.011441 |
| 2 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | 0.011929 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (+) 27123 | -0.009419 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.010232 |
| 2 1 1 1 | 15 27 3 3 | 77 139 | (+) 27125 | -0.007635 |
| 2 1 1 1 | 15 27 3 3 | 77 139 | (-) 27125 | 0.007411 |
| 2 1 1 1 | 16 27 3 3 | 78 139 | (+) 27126 | -0.006943 |
| 2 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | 0.007525 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.011807 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.012866 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | 0.021418 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.023642 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.020385 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.022138 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.025424 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.028077 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.023906 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.026130 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.016064 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.017636 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.015858 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.017078 |
| 2 1 1 1 | 11 27 4 3 | 104 139 | (+) 27152 | -0.010996 |
| 2 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | 0.011925 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | -0.009098 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.010285 |
| 2 1 1 1 | 15 27 4 3 | 108 139 | (+) 27156 | -0.007467 |
| 2 1 1 1 | 15 27 4 3 | 108 139 | (-) 27156 | 0.007414 |
| 2 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | 0.007533 |
| 2 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | -0.007597 |
| 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | -0.008569 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (+) 27715 | 0.007460 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | -0.008533 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.014861 |
| 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.010265 |
| 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.008262 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.008570 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.026733 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.017011 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.014637 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.016470 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.019104 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.018103 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.017119 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.018801 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.009431 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.010589 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.010307 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.011357 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | -0.007089 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.007962 |
| 1 1 2 1 | 28 26 1 3 | 152 138 | (+) 27004 | -0.008081 |
| 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | 0.010414 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (+) 27010 | -0.009708 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | 0.012119 |
| 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | 0.009601 |
| 1 1 2 1 | 48 26 1 3 | 172 138 | (+) 27024 | -0.007107 |
| 1 1 2 1 | 51 26 1 3 | 175 138 | (-) 27027 | -0.007099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.197001
Printed all double excitations greater than 0.006901
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 94
Start vector guessed from diagonal
... selected element no.141
Start vector guessed from diagonal
... selected element no.142
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3002732099 8.1708496838
2 0.3084160420 8.3924274149
3 0.3753583652 10.2140206928
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.856294529321275
@@ 3 2 -106.848151697283924
@@ 3 3 -106.781209374032613
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2634 %
Double Excitation Contribution : 6.7366 %
||T1||/||T2|| : 3.7208
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 | | 0.753975 |
| 1 3 | 3 1 | 143 | | 0.506206 |
| 1 3 | 6 1 | 146 | | -0.196225 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 38 3 4 | 88 206 | 40268 | -0.052432 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | 40297 | 0.053132 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | -0.062202 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.052410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9356
Printed all single excitations greater than 0.193146
Printed all double excitations greater than 0.051910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7461 %
Double Excitation Contribution : 7.2539 %
||T1||/||T2|| : 3.5757
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 | | 0.818099 |
| 3 1 | 2 4 | 95 | | -0.449560 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.059849 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.061991 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | -0.058370 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.056653 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | 26826 | -0.057458 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.056108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.192610
Printed all double excitations greater than 0.053866
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5462 %
Double Excitation Contribution : 7.4538 %
||T1||/||T2|| : 3.5236
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 | | 0.464638 |
| 3 1 | 2 4 | 95 | | 0.790285 |
| 3 1 | 4 4 | 97 | | -0.264532 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.055364 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | -0.058040 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | 27112 | -0.055570 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | 27143 | -0.057885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.192402
Printed all double excitations greater than 0.054603
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 94
Start vector guessed from diagonal
... selected element no.141
Start vector guessed from diagonal
... selected element no.142
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2987802598 8.1302244424
2 0.3073966696 8.3646888808
3 0.3744736848 10.1899473129
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.857787479517057
@@ 3 2 -106.849171069686264
@@ 3 3 -106.782094054493669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6540 %
Double Excitation Contribution (+/-): 0.7304 % / 1.6156 %
||T1||/||T2|| : 6.4517
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 | | 0.760437 |
| 1 3 | 3 1 | 143 | | 0.516339 |
| 1 3 | 6 1 | 146 | | -0.200225 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.006376 |
| 3 1 1 1 | 29 38 1 4 | 29 206 | (-) 40209 | 0.009041 |
| 3 1 1 1 | 30 38 1 4 | 30 206 | (-) 40210 | -0.007056 |
| 3 1 1 1 | 31 38 1 4 | 31 206 | (-) 40211 | 0.009163 |
| 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | 0.022036 |
| 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.022685 |
| 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | -0.017400 |
| 3 1 1 1 | 18 38 2 4 | 49 206 | (-) 40229 | 0.012287 |
| 3 1 1 1 | 23 38 2 4 | 54 206 | (-) 40234 | 0.006520 |
| 3 1 1 1 | 27 38 2 4 | 58 206 | (-) 40238 | 0.010173 |
| 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.011899 |
| 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.022083 |
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.019858 |
| 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | 0.026360 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.022972 |
| 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | -0.016515 |
| 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | 0.015295 |
| 3 1 1 1 | 4 38 4 4 | 97 206 | (-) 40277 | 0.010362 |
| 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | 0.008686 |
| 3 1 1 1 | 8 38 4 4 | 101 206 | (-) 40281 | 0.007490 |
| 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.012785 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.023633 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.022513 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | 0.028835 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.026134 |
| 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | -0.018612 |
| 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | -0.007154 |
| 3 1 1 1 | 15 41 1 4 | 15 209 | (-) 40783 | 0.006130 |
| 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | 0.013535 |
| 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | 0.014413 |
| 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | -0.011001 |
| 3 1 1 1 | 2 41 2 4 | 33 209 | (-) 40801 | 0.008356 |
| 3 1 1 1 | 11 41 2 4 | 42 209 | (-) 40810 | 0.006606 |
| 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | 0.007386 |
| 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | -0.014285 |
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | -0.012010 |
| 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.017882 |
| 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | 0.014191 |
| 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | -0.011851 |
| 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.010080 |
| 3 1 1 1 | 19 41 3 4 | 81 209 | (-) 40849 | 0.006829 |
| 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | 0.007538 |
| 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | -0.014423 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.013571 |
| 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.018685 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | 0.016174 |
| 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | -0.012991 |
| 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.011462 |
| 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | 0.007667 |
| 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.006554 |
| 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.006667 |
| 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.007831 |
| 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | 0.017425 |
| 4 1 2 1 | 4 38 1 4 | 128 206 | (-) 40308 | 0.011635 |
| 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | 0.009709 |
| 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.008565 |
| 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.021033 |
| 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | 0.013214 |
| 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | 0.009085 |
| 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | 0.010602 |
| 1 1 3 1 | 52 37 1 4 | 192 205 | (-) 40176 | 0.007670 |
| 1 1 3 1 | 53 37 1 4 | 193 205 | (-) 40177 | -0.006605 |
| 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | 0.007034 |
| 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | -0.007299 |
| 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | -0.006568 |
| 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | 0.019196 |
| 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | 0.011198 |
| 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | 0.009102 |
| 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | -0.015939 |
| 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | -0.009956 |
| 3 2 1 2 | 3 11 3 1 | 65 235 | (+) 45929 | 0.011705 |
| 3 2 1 2 | 5 11 3 1 | 67 235 | (+) 45931 | 0.007959 |
| 3 2 1 2 | 21 15 3 1 | 83 239 | (+) 46731 | 0.006946 |
| 3 2 1 2 | 30 18 4 1 | 123 242 | (+) 47359 | 0.006148 |
| 3 2 1 2 | 29 24 3 1 | 91 248 | (+) 48503 | 0.009653 |
| 3 2 1 2 | 31 24 3 1 | 93 248 | (+) 48505 | 0.006263 |
| 1 2 3 2 | 1 22 1 1 | 141 246 | (-) 48161 | 0.006376 |
| 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.018985 |
| 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | -0.011446 |
| 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | 0.023276 |
| 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.015098 |
| 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.021193 |
| 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | 0.012962 |
| 4 1 1 2 | 7 44 4 1 | 55 168 | (+) 77153 | 0.009726 |
| 4 1 1 2 | 9 44 4 1 | 57 168 | (+) 77155 | 0.006405 |
| 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | -0.015064 |
| 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | -0.010671 |
| 3 1 2 2 | 5 47 1 1 | 69 171 | (+) 77545 | 0.008281 |
| 3 1 2 2 | 19 50 1 1 | 83 174 | (+) 77937 | 0.006971 |
| 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.010179 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | -0.018071 |
| 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | -0.010726 |
| 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | 0.014202 |
| 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.009339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.197640
Printed all double excitations greater than 0.006127
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2003 %
Double Excitation Contribution (+/-): 0.9647 % / 1.8350 %
||T1||/||T2|| : 5.8922
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 | | 0.827363 |
| 3 1 | 2 4 | 95 | | -0.467428 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.008537 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.010981 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.010200 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.012720 |
| 3 1 1 1 | 7 25 3 3 | 69 137 | (-) 26725 | 0.006985 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (+) 26734 | -0.007189 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.010143 |
| 3 1 1 1 | 17 25 3 3 | 79 137 | (-) 26735 | -0.006989 |
| 3 1 1 1 | 20 25 3 3 | 82 137 | (+) 26738 | -0.007300 |
| 3 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.007480 |
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.011476 |
| 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.010451 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.010951 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.008961 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.030190 |
| 3 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | -0.007897 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.031349 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.012980 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.016812 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024777 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.020814 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.024293 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.025516 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.029158 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.026388 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.028541 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.016336 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.017779 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.017070 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.018021 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.011837 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.012618 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.009706 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.010790 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.008098 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.007889 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | -0.007095 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | 0.007877 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.014532 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.015775 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.011424 |
| 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.009089 |
| 3 1 1 1 | 3 27 2 3 | 34 139 | (-) 27082 | -0.006850 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.006783 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.012896 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.011441 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.015794 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.013841 |
| 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.010222 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.009426 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.012362 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.007718 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.011310 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.012116 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.016083 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.013212 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.014000 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.009720 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.010327 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009452 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.009533 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.022846 |
| 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.016692 |
| 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.008676 |
| 4 1 2 1 | 11 25 1 3 | 135 137 | (-) 26791 | 0.006704 |
| 4 1 2 1 | 12 25 1 3 | 136 137 | (-) 26792 | 0.007493 |
| 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.013109 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.013840 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.024957 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.024171 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.029014 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.028323 |
| 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.017769 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.017970 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.012588 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | 0.010788 |
| 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | 0.007899 |
| 1 1 3 1 | 44 25 1 3 | 184 137 | (-) 26840 | 0.007873 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | -0.006754 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.012638 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.022762 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.022248 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.026419 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.025974 |
| 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.016116 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.016711 |
| 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | 0.011575 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | 0.009505 |
| 4 2 1 1 | 6 8 4 4 | 54 101 | (+) 68710 | 0.007992 |
| 4 2 1 1 | 7 8 4 4 | 55 101 | (+) 68711 | 0.006941 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.011547 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.010408 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.014323 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.012619 |
| 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | 0.009394 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.008770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.197180
Printed all double excitations greater than 0.006693
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0233 %
Double Excitation Contribution (+/-): 1.0527 % / 1.9240 %
||T1||/||T2|| : 5.7091
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 | | 0.491926 |
| 3 1 | 2 4 | 95 | | 0.800612 |
| 3 1 | 4 4 | 97 | | -0.278736 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.006917 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.007955 |
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.007745 |
| 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.007376 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.007157 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.020348 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.020359 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.008570 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.026733 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.017011 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.014637 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.016470 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.019104 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.018103 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.017119 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.018801 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.009431 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.010589 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.010307 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.011357 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.007089 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.007962 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.010976 |
| 3 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | -0.009605 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.010509 |
| 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.007797 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.027936 |
| 3 1 1 1 | 13 27 1 3 | 13 139 | (-) 27061 | -0.007103 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.029344 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.021393 |
| 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | 0.016059 |
| 3 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | 0.008069 |
| 3 1 1 1 | 30 27 1 3 | 30 139 | (-) 27078 | 0.007503 |
| 3 1 1 1 | 3 27 2 3 | 34 139 | (-) 27082 | 0.012425 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.012866 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.023642 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.022138 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.028077 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.026130 |
| 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.017636 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.017078 |
| 3 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | 0.011925 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.010285 |
| 3 1 1 1 | 15 27 3 3 | 77 139 | (-) 27125 | 0.007414 |
| 3 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | 0.007533 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.014426 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.022209 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.021794 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.022394 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.020081 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.028145 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.024542 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.026238 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.016018 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.017777 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.016378 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.017192 |
| 3 1 1 1 | 11 27 4 3 | 104 139 | (+) 27152 | -0.011441 |
| 3 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | 0.011929 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | -0.009419 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.010232 |
| 3 1 1 1 | 15 27 4 3 | 108 139 | (+) 27156 | -0.007635 |
| 3 1 1 1 | 15 27 4 3 | 108 139 | (-) 27156 | 0.007411 |
| 3 1 1 1 | 16 27 4 3 | 109 139 | (+) 27157 | -0.006943 |
| 3 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | 0.007525 |
| 3 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | -0.007597 |
| 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | -0.008533 |
| 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | -0.008569 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.014861 |
| 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.010265 |
| 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.008262 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.009239 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.016058 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.016395 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.017975 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.018722 |
| 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.010589 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.011360 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.007939 |
| 1 1 3 1 | 12 26 1 3 | 152 138 | (+) 27004 | -0.008081 |
| 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | 0.010414 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (+) 27010 | -0.009708 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | 0.012119 |
| 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | 0.009601 |
| 1 1 3 1 | 32 26 1 3 | 172 138 | (+) 27024 | -0.007107 |
| 1 1 3 1 | 35 26 1 3 | 175 138 | (-) 27027 | -0.007099 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.008526 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.014844 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.015194 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.016416 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.017235 |
| 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.009484 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.010551 |
| 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | 0.007274 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.011807 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | -0.021418 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.020385 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.025424 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.023906 |
| 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | -0.016064 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.015858 |
| 2 2 3 1 | 25 9 1 4 | 120 102 | (+) 68902 | 0.010996 |
| 2 2 3 1 | 27 9 1 4 | 122 102 | (+) 68904 | 0.009098 |
| 2 2 3 1 | 29 9 1 4 | 124 102 | (+) 68906 | 0.007467 |
| 2 2 3 1 | 30 12 1 4 | 125 105 | (+) 69285 | -0.007460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.197001
Printed all double excitations greater than 0.006901
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 74578
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 96
Start vector guessed from diagonal
... selected element no. 65
Start vector guessed from diagonal
... selected element no. 66
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3708634185 10.0917069712
2 0.3720873923 10.1250129912
3 0.4122742212 11.2185522317
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.785704320730161
@@ 4 2 -106.784480346981965
@@ 4 3 -106.744293518114162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2255 %
Double Excitation Contribution : 6.7745 %
||T1||/||T2|| : 3.7096
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 | | 0.577112 |
| 2 3 | 2 1 | 97 | | -0.325425 |
| 3 2 | 1 1 | 65 | | 0.577044 |
| 3 2 | 2 1 | 66 | | -0.325388 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.013929 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.016125 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.011819 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.023091 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.039357 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.037640 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.044548 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.042382 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.026646 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.012232 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.026714 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.017790 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.014504 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013394 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.020727 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035036 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.033402 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.039162 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.037580 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.023025 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.023466 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.015874 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.013046 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.011751 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.013294 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.021504 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.018255 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.024583 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.020755 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.015293 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.014008 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.035739 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.035839 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.027604 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.018276 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | -0.015849 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.020727 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.035042 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.033409 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.039168 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.037582 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.023026 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.023469 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.016845 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.017764 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.013510 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.014010 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.014249 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.012458 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.013418 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.035733 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.035837 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.027601 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.012270 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.019802 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.016142 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.022405 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.018324 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.013570 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.012369 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.013931 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.016128 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.011821 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.015877 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.013049 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.011752 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.023091 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.039362 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.037647 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.044554 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.042385 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.026647 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.012233 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.026718 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.012273 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.019804 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.016143 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.022407 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.018327 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.013572 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.018273 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | -0.015847 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.016844 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.017762 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.013508 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.014246 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.012457 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | -0.013418 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.017794 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.014507 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013395 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.012371 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.013297 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.021506 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.018256 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.024585 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.020758 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.015295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.193107
Printed all double excitations greater than 0.010411
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3960 %
Double Excitation Contribution : 6.6040 %
||T1||/||T2|| : 3.7606
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 | | -0.580150 |
| 2 3 | 2 1 | 97 | | 0.322123 |
| 3 2 | 1 1 | 65 | | 0.580218 |
| 3 2 | 2 1 | 66 | | -0.322164 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.014012 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.016222 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.011889 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.020518 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.038240 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.037425 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.044472 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.042572 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.026738 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.012309 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.026853 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.017886 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.014583 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013469 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.020518 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034901 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.033459 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.039330 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.037882 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.023269 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.023685 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.016039 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.013191 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.011851 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.018810 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.017208 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.023685 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.020384 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.015027 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.013822 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.010364 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.035977 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.036060 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.027771 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | 0.018380 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | 0.015938 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.020517 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.034899 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.033456 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.039324 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.037877 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.023266 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.023684 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.016670 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.017574 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.013359 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.013819 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.014352 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.012548 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.013513 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.010365 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.035980 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.036066 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.027773 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.011625 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.018810 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.015795 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.021817 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.018267 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.013600 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.012354 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.014011 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.016220 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.011887 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.016037 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.013190 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | 0.011849 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.020516 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.038237 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.037422 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.044465 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.042565 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.026735 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.012308 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.026851 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.011622 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.018809 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.015794 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.021816 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.018264 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.013598 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.018381 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | -0.015940 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.016670 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.017576 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.013362 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.014349 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | -0.012547 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.013512 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.017885 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.014581 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.013467 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.012352 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.018809 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.017208 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.023683 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.020381 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.015024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.193283
Printed all double excitations greater than 0.010279
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6849 %
Double Excitation Contribution : 7.3151 %
||T1||/||T2|| : 3.5595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | -0.950941 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.066631 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.070463 |
| 4 1 1 1 | 1 56 1 2 | 1 112 | 52403 | 0.066312 |
| 4 1 1 1 | 4 56 1 2 | 4 112 | 52406 | 0.064833 |
| 3 1 2 1 | 30 55 1 2 | 94 111 | 52370 | -0.056598 |
| 3 1 2 1 | 31 55 1 2 | 95 111 | 52371 | -0.054576 |
| 2 1 3 1 | 1 55 1 2 | 96 111 | 52372 | 0.066312 |
| 2 1 3 1 | 4 55 1 2 | 99 111 | 52375 | 0.064833 |
| 2 1 3 1 | 30 55 1 2 | 125 111 | 52401 | -0.056598 |
| 2 1 3 1 | 31 55 1 2 | 126 111 | 52402 | -0.054576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.192546
Printed all double excitations greater than 0.054093
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 149030
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 96
Start vector guessed from diagonal
... selected element no. 65
Start vector guessed from diagonal
... selected element no. 66
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3688531171 10.0370038857
2 0.3718237381 10.1178385966
3 0.4125482444 11.2260087838
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.787714622196475
@@ 4 2 -106.784744001138478
@@ 4 3 -106.744019494856047
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6263 %
Double Excitation Contribution (+/-): 0.7290 % / 1.6446 %
||T1||/||T2|| : 6.4132
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 | | 0.578272 |
| 2 3 | 2 1 | 97 | | -0.343388 |
| 3 2 | 1 1 | 65 | | 0.578259 |
| 3 2 | 2 1 | 66 | | -0.343383 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.006959 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (+) 56846 | -0.006952 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.008060 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.009992 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018757 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.018452 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.022019 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.021153 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.013339 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013378 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.008921 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007281 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006709 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.008812 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.011149 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016601 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.013913 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.016335 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.016993 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.019331 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.017495 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.018753 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.010705 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.011528 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.011104 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.011752 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (+) 56988 | -0.007609 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.007962 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | -0.006322 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.006550 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.009523 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.009026 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.012312 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.010887 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.008027 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007393 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.016408 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.017827 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.016688 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.017892 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.012785 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.013784 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.008667 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.009135 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | (+) 65784 | -0.007534 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | (-) 65784 | 0.007919 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.008811 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016603 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.016337 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.019330 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.018752 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.011527 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.011754 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.008122 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.008838 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.008670 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.009319 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006566 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007094 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.007393 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.006322 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.007113 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | -0.006212 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.006700 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.016407 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.017826 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.016689 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.017893 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.012784 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.013783 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.008619 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.007909 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008370 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.011160 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.009087 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.009603 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.006654 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.007121 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006402 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.006527 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.006960 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (+) 65712 | -0.006953 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.008061 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | 0.007963 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.006550 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.009992 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018759 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.018454 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.022019 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.021151 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.013338 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013380 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.011151 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.008620 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.007910 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.011160 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.009602 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.007121 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.008666 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.009134 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | (+) 56918 | -0.007535 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | (-) 56918 | 0.007919 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.008121 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.008838 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.008670 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.009320 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006566 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007094 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.006320 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.007110 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.006211 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | 0.006700 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.008922 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007281 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006709 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.006527 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.009524 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.009026 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.012313 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.010886 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.008027 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.013914 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.016992 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008370 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.017494 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.009087 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.010705 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.006654 |
| 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | 0.006322 |
| 3 2 2 2 | 19 21 1 1 | 83 245 | (+) 69243 | 0.007610 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.011105 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.197612
Printed all double excitations greater than 0.006163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5093 %
Double Excitation Contribution (+/-): 0.7609 % / 1.7298 %
||T1||/||T2|| : 6.2570
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 | | -0.591767 |
| 2 3 | 2 1 | 97 | | 0.330265 |
| 3 2 | 1 1 | 65 | | 0.591853 |
| 3 2 | 2 1 | 66 | | -0.330313 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.007145 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (+) 56846 | -0.007133 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.008272 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.011674 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.020014 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.019235 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.022818 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.021780 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.013724 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013745 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.009162 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007474 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006886 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.009247 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.011846 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017278 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.014629 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.016904 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.017782 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.019910 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.018234 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.019241 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.011087 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.011777 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.011474 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.012026 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (+) 56988 | -0.007863 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.008137 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | -0.006514 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.006688 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.006469 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.010499 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.009169 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.012281 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.010595 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.007841 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007163 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.016881 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.018341 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.017147 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.018385 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.013135 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.014160 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.008892 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.009372 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | (+) 65784 | 0.007732 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | (-) 65784 | -0.008127 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.009246 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017276 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.016902 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.019906 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.019238 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.011775 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.012025 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.007845 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.008543 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.008374 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.009007 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006341 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.006848 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.007162 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.006505 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.007315 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | -0.006396 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.006889 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.016883 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.018344 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.017150 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.018389 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.013137 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.014162 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.008779 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.007748 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008530 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.011036 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.009081 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.009214 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.006696 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.006827 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006334 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.007144 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (+) 65712 | 0.007132 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.008271 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | -0.008137 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.006687 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.011674 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.020012 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.019232 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.022814 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.021776 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.013722 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013743 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.011845 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.008778 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.007747 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.011034 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.009213 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.006826 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.008893 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.009373 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | (+) 56918 | -0.007733 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | (-) 56918 | 0.008128 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.007846 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.008545 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.008375 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.009008 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006342 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.006848 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | 0.006505 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | -0.007315 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | 0.006396 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.006889 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.009161 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007474 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.006885 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.006468 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.010497 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.009167 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.012279 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.010594 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.007840 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.014627 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.017778 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008528 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018231 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.009080 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.011086 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | -0.006696 |
| 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | -0.006513 |
| 3 2 2 2 | 19 21 1 1 | 83 245 | (+) 69243 | -0.007862 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.011473 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.197494
Printed all double excitations greater than 0.006313
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0395 %
Double Excitation Contribution (+/-): 1.0566 % / 1.9039 %
||T1||/||T2|| : 5.7252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | -0.973056 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.035989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.197017
Printed all double excitations greater than 0.034412
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 : -107.1565677392673877
Iter. 1: Coupled cluster CCSD energy : -107.1507189527806503
Iter. 2: Coupled cluster CCSD energy : -107.1540869436974646
Iter. 3: Coupled cluster CCSD energy : -107.1555977382275699
Iter. 4: Coupled cluster CCSD energy : -107.1554966079215490
Iter. 5: Coupled cluster CCSD energy : -107.1554539179977610
Iter. 6: Coupled cluster CCSD energy : -107.1554456507376187
Iter. 7: Coupled cluster CCSD energy : -107.1554393779332486
Iter. 8: Coupled cluster CCSD energy : -107.1554383667109676
Iter. 9: Coupled cluster CCSD energy : -107.1554397756870429
Iter. 10: Coupled cluster CCSD energy : -107.1554397530147327
Iter. 11: Coupled cluster CCSD energy : -107.1554398859990869
Iter. 12: Coupled cluster CCSD energy : -107.1554399846832837
Iter. 13: Coupled cluster CCSD energy : -107.1554399703029929
Iter. 14: Coupled cluster CCSD energy : -107.1554399314187975
Iter. 15: Coupled cluster CCSD energy : -107.1554399248409482
CCSD energy converged to within 0.10D-07 is -107.155439924841
Final 2-norm of the CC vector function: 1.55626901D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.7825605373
Total RSTAR energy: -107.1565677393
Total CCSD energy: -107.1554399248
+--------------------------------------------+
! 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 0.2725609858 7.4167617045
2 0.3556876509 9.6787533280
3 0.3911877495 10.6447601502
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.882878939067396
@@ 1 2 -106.799752273917832
@@ 1 3 -106.764252175329531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5622 %
Double Excitation Contribution : 4.4378 %
||T1||/||T2|| : 4.6405
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 | | 0.734778 |
| 1 1 | 3 4 | 171 | | 0.531455 |
| 1 1 | 6 4 | 174 | | -0.219577 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 28 1 4 3 | 196 113 | 19223 | 0.010252 |
| 1 1 1 1 | 30 1 4 3 | 198 113 | 19616 | 0.009523 |
| 1 1 1 1 | 1 4 4 3 | 169 116 | 14312 | -0.009560 |
| 1 1 1 1 | 1 7 4 3 | 169 119 | 14315 | -0.008975 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | 14316 | -0.015962 |
| 1 1 1 1 | 3 8 4 3 | 171 120 | 14655 | -0.011617 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | 14322 | -0.019101 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | 14661 | -0.013896 |
| 1 1 1 1 | 1 15 4 3 | 169 127 | 14323 | -0.010606 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | 14332 | -0.015406 |
| 1 1 1 1 | 3 24 4 3 | 171 136 | 14671 | -0.010954 |
| 1 1 1 1 | 1 25 4 3 | 169 137 | 14333 | 0.010925 |
| 1 1 1 1 | 1 31 4 3 | 169 143 | 14339 | 0.011711 |
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.009955 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | 0.011274 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | -0.017464 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.033799 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.040585 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | 17005 | 0.032536 |
| 1 1 1 1 | 21 1 4 4 | 189 169 | 17935 | -0.025387 |
| 1 1 1 1 | 24 1 4 4 | 192 169 | 18505 | -0.013871 |
| 1 1 1 1 | 25 1 4 4 | 193 169 | 18697 | -0.010683 |
| 1 1 1 1 | 26 1 4 4 | 194 169 | 18890 | -0.012615 |
| 1 1 1 1 | 28 1 4 4 | 196 169 | 19279 | 0.009263 |
| 1 1 1 1 | 30 1 4 4 | 198 169 | 19672 | -0.021081 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.008594 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.008749 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.024413 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | 16461 | -0.028874 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | 17007 | 0.022831 |
| 1 1 1 1 | 21 3 4 4 | 189 171 | 17937 | -0.018754 |
| 1 1 1 1 | 24 3 4 4 | 192 171 | 18507 | -0.009453 |
| 1 1 1 1 | 25 3 4 4 | 193 171 | 18699 | -0.008468 |
| 1 1 1 1 | 26 3 4 4 | 194 171 | 18892 | -0.009852 |
| 1 1 1 1 | 30 3 4 4 | 198 171 | 19674 | -0.014950 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | 16464 | 0.010925 |
| 1 1 1 1 | 16 6 4 4 | 184 174 | 17010 | -0.008619 |
| 1 1 1 1 | 13 7 4 4 | 181 175 | 16465 | -0.009054 |
| 2 1 2 1 | 16 1 1 3 | 240 113 | 28793 | 0.009977 |
| 2 1 2 1 | 17 1 1 3 | 241 113 | 29033 | 0.009175 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | 25369 | -0.013189 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | 25594 | 0.026214 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.025632 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | -0.035601 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.035543 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | 26965 | 0.026179 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | 27430 | -0.026340 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | 28135 | -0.018945 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | 28610 | -0.016870 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | 29089 | -0.011293 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | 29330 | -0.012991 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | 25371 | -0.009333 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | 25596 | 0.018976 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | 25822 | 0.017788 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | 26049 | -0.026469 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | 26736 | -0.024713 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | 26967 | 0.020249 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | 27432 | -0.019057 |
| 2 1 2 1 | 13 3 1 4 | 237 171 | 28137 | -0.013682 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | 28612 | -0.012364 |
| 2 1 2 1 | 18 3 1 4 | 242 171 | 29332 | -0.009502 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | 26052 | 0.012179 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | 26739 | 0.009295 |
| 2 1 2 1 | 8 6 1 4 | 232 174 | 26970 | -0.010198 |
| 3 1 3 1 | 16 1 1 3 | 271 113 | 36698 | 0.009977 |
| 3 1 3 1 | 17 1 1 3 | 272 113 | 36969 | 0.009175 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | 32809 | -0.013189 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | 33065 | 0.026214 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.025632 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | -0.035601 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.035543 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | 34622 | 0.026179 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | 35149 | -0.026340 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | 35947 | -0.018945 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | 36484 | -0.016870 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | 37025 | -0.011293 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | 37297 | -0.012991 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | 32811 | -0.009333 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | 33067 | 0.018976 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | 33324 | 0.017788 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | 33582 | -0.026469 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | 34362 | -0.024713 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | 34624 | 0.020249 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | 35151 | -0.019057 |
| 3 1 3 1 | 13 3 1 4 | 268 171 | 35949 | -0.013682 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | 36486 | -0.012364 |
| 3 1 3 1 | 18 3 1 4 | 273 171 | 37299 | -0.009502 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | 33585 | 0.012179 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | 34365 | 0.009295 |
| 3 1 3 1 | 8 6 1 4 | 263 174 | 34627 | -0.010198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.195512
Printed all double excitations greater than 0.008426
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6230 %
Double Excitation Contribution : 4.3770 %
||T1||/||T2|| : 4.6740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.810766 |
| 1 1 | 4 4 | 172 | | -0.402732 |
| 1 1 | 7 4 | 175 | | -0.201569 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.047222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9287
Printed all single excitations greater than 0.195574
Printed all double excitations greater than 0.041843
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6716 %
Double Excitation Contribution : 4.3284 %
||T1||/||T2|| : 4.7014
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 | | 0.628742 |
| 1 1 | 3 4 | 171 | | -0.658176 |
| 1 1 | 6 4 | 174 | | 0.278840 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 28 1 4 3 | 196 113 | 19223 | 0.008989 |
| 1 1 1 1 | 28 3 4 3 | 196 115 | 19225 | -0.009232 |
| 1 1 1 1 | 30 3 4 3 | 198 115 | 19618 | -0.008387 |
| 1 1 1 1 | 3 4 4 3 | 171 116 | 14651 | 0.008558 |
| 1 1 1 1 | 3 7 4 3 | 171 119 | 14654 | 0.008381 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | 14316 | -0.013428 |
| 1 1 1 1 | 3 8 4 3 | 171 120 | 14655 | 0.014247 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | 14322 | -0.016139 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | 14661 | 0.017032 |
| 1 1 1 1 | 1 15 4 3 | 169 127 | 14323 | -0.008820 |
| 1 1 1 1 | 3 15 4 3 | 171 127 | 14662 | 0.009511 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | 14332 | -0.013561 |
| 1 1 1 1 | 3 24 4 3 | 171 136 | 14671 | 0.013952 |
| 1 1 1 1 | 1 25 4 3 | 169 137 | 14333 | 0.008722 |
| 1 1 1 1 | 3 25 4 3 | 171 137 | 14672 | -0.009642 |
| 1 1 1 1 | 1 31 4 3 | 169 143 | 14339 | 0.010404 |
| 1 1 1 1 | 3 31 4 3 | 171 143 | 14678 | -0.010635 |
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.008421 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | 0.009124 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | 15220 | -0.013049 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.026795 |
| 1 1 1 1 | 9 1 4 4 | 177 169 | 15745 | 0.009644 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.035685 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | 17005 | 0.029472 |
| 1 1 1 1 | 21 1 4 4 | 189 169 | 17935 | -0.020962 |
| 1 1 1 1 | 24 1 4 4 | 192 169 | 18505 | -0.013108 |
| 1 1 1 1 | 26 1 4 4 | 194 169 | 18890 | -0.009484 |
| 1 1 1 1 | 30 1 4 4 | 198 169 | 19672 | -0.018615 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | -0.008749 |
| 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | 0.008722 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.030976 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | 16461 | 0.036798 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | 17007 | -0.029760 |
| 1 1 1 1 | 21 3 4 4 | 189 171 | 17937 | 0.022545 |
| 1 1 1 1 | 24 3 4 4 | 192 171 | 18507 | 0.012869 |
| 1 1 1 1 | 25 3 4 4 | 193 171 | 18699 | 0.009104 |
| 1 1 1 1 | 26 3 4 4 | 194 171 | 18892 | 0.010852 |
| 1 1 1 1 | 30 3 4 4 | 198 171 | 19674 | 0.019149 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | 15399 | -0.009909 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | 16464 | -0.014909 |
| 1 1 1 1 | 16 6 4 4 | 184 174 | 17010 | 0.012085 |
| 1 1 1 1 | 21 6 4 4 | 189 174 | 17940 | -0.009871 |
| 1 1 1 1 | 13 7 4 4 | 181 175 | 16465 | 0.008827 |
| 2 1 2 1 | 16 1 1 3 | 240 113 | 28793 | 0.008745 |
| 2 1 2 1 | 16 3 1 3 | 240 115 | 28795 | -0.008985 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | 25369 | -0.012053 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | 25594 | 0.022728 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.023629 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | -0.029144 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.032442 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | 26965 | 0.019753 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | 27430 | -0.022515 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | 28135 | -0.016225 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | 28610 | -0.014101 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | 29089 | -0.010266 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | 29330 | -0.010927 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | 25371 | 0.011729 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | 25596 | -0.023135 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | 25822 | -0.023499 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | 26049 | 0.031041 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | 26736 | 0.032576 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | 26967 | -0.022456 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | 27432 | 0.023632 |
| 2 1 2 1 | 13 3 1 4 | 237 171 | 28137 | 0.016997 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | 28612 | 0.015021 |
| 2 1 2 1 | 17 3 1 4 | 241 171 | 29091 | 0.010376 |
| 2 1 2 1 | 18 3 1 4 | 242 171 | 29332 | 0.011579 |
| 2 1 2 1 | 2 6 1 4 | 226 174 | 25599 | 0.010255 |
| 2 1 2 1 | 3 6 1 4 | 227 174 | 25825 | 0.009397 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | 26052 | -0.014009 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | 26739 | -0.012923 |
| 2 1 2 1 | 8 6 1 4 | 232 174 | 26970 | 0.010733 |
| 2 1 2 1 | 10 6 1 4 | 234 174 | 27435 | -0.010046 |
| 3 1 3 1 | 16 1 1 3 | 271 113 | 36698 | 0.008745 |
| 3 1 3 1 | 16 3 1 3 | 271 115 | 36700 | -0.008985 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | 32809 | -0.012052 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | 33065 | 0.022728 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.023629 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | -0.029144 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.032442 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | 34622 | 0.019753 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | 35149 | -0.022515 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | 35947 | -0.016225 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | 36484 | -0.014101 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | 37025 | -0.010266 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | 37297 | -0.010927 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | 32811 | 0.011729 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | 33067 | -0.023135 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | 33324 | -0.023499 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | 33582 | 0.031041 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | 34362 | 0.032576 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | 34624 | -0.022456 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | 35151 | 0.023632 |
| 3 1 3 1 | 13 3 1 4 | 268 171 | 35949 | 0.016997 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | 36486 | 0.015021 |
| 3 1 3 1 | 17 3 1 4 | 272 171 | 37027 | 0.010376 |
| 3 1 3 1 | 18 3 1 4 | 273 171 | 37299 | 0.011579 |
| 3 1 3 1 | 2 6 1 4 | 257 174 | 33070 | 0.010255 |
| 3 1 3 1 | 3 6 1 4 | 258 174 | 33327 | 0.009397 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | 33585 | -0.014009 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | 34365 | -0.012923 |
| 3 1 3 1 | 8 6 1 4 | 263 174 | 34627 | 0.010733 |
| 3 1 3 1 | 10 6 1 4 | 265 174 | 35154 | -0.010046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.195624
Printed all double excitations greater than 0.008322
--------------------------
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 0.2691434704 7.3237663803
2 0.3508730908 9.5477424822
3 0.3869355007 10.5290505743
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.886296454453287
@@ 1 2 -106.804566834059415
@@ 1 3 -106.768504424131550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4425 %
Double Excitation Contribution (+/-): 0.4599 % / 1.0976 %
||T1||/||T2|| : 7.9502
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 | | 0.734943 |
| 1 1 | 3 4 | 171 | | 0.540549 |
| 1 1 | 6 4 | 174 | | -0.218248 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | 0.005259 |
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.006522 |
| 1 1 1 1 | 28 1 4 3 | 196 113 | (+) 19223 | 0.005636 |
| 1 1 1 1 | 28 1 4 3 | 196 113 | (-) 19223 | 0.005164 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.007815 |
| 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | 0.005695 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.009464 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | 0.006956 |
| 1 1 1 1 | 1 15 4 3 | 169 127 | (-) 14323 | 0.005287 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.007655 |
| 1 1 1 1 | 3 24 4 3 | 171 136 | (-) 14671 | 0.005514 |
| 1 1 1 1 | 1 25 4 3 | 169 137 | (-) 14333 | -0.005466 |
| 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | -0.005829 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.005930 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.014628 |
| 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | 0.005050 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.019800 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.016158 |
| 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | -0.012573 |
| 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | -0.006953 |
| 1 1 1 1 | 25 1 4 4 | 193 169 | (-) 18697 | -0.005291 |
| 1 1 1 1 | 26 1 4 4 | 194 169 | (-) 18890 | -0.006295 |
| 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | -0.010519 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.010028 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.014107 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.011445 |
| 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | -0.009364 |
| 1 1 1 1 | 30 3 4 4 | 198 171 | (-) 19674 | -0.007577 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | 0.005045 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | 0.005423 |
| 2 1 2 1 | 16 1 1 3 | 240 113 | (-) 28793 | 0.004998 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.005386 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.006778 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.010668 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.013457 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.010723 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.012911 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | -0.014571 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | -0.018139 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.014535 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.017844 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.010748 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.013251 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.010797 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.013226 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.007616 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.009506 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.006514 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.008457 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | -0.005023 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | -0.005652 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | -0.006510 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.007449 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.010039 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.007345 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.009154 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.010673 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.013833 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.010022 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.012653 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.008424 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.010463 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.007860 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.009748 |
| 2 1 2 1 | 13 3 1 4 | 237 171 | (+) 28137 | -0.005541 |
| 2 1 2 1 | 13 3 1 4 | 237 171 | (-) 28137 | -0.006993 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.006309 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.006154 |
| 2 1 2 1 | 8 6 1 4 | 232 174 | (-) 26970 | -0.005159 |
| 3 1 3 1 | 16 1 1 3 | 271 113 | (-) 36698 | 0.004998 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.005386 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.006778 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.010668 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.013457 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.010723 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.012911 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | -0.014571 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | -0.018139 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.014535 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.017844 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.010748 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.013251 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.010797 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.013226 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.007616 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.009506 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.006514 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.008457 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | -0.005023 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | -0.005652 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | -0.006510 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.007449 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.010039 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.007345 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.009154 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.010673 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.013833 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.010022 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.012653 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.008424 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.010463 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.007860 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.009748 |
| 3 1 3 1 | 13 3 1 4 | 268 171 | (+) 35949 | -0.005541 |
| 3 1 3 1 | 13 3 1 4 | 268 171 | (-) 35949 | -0.006993 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.006309 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.006154 |
| 3 1 3 1 | 8 6 1 4 | 263 174 | (-) 34627 | -0.005159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.198436
Printed all double excitations greater than 0.004992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4769 %
Double Excitation Contribution (+/-): 0.4634 % / 1.0597 %
||T1||/||T2|| : 8.0409
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 | | 0.790257 |
| 1 1 | 4 4 | 172 | | -0.413541 |
| 1 1 | 6 4 | 174 | | -0.201340 |
| 1 1 | 7 4 | 175 | | -0.246432 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 4 3 | 176 114 | (+) 15514 | 0.005463 |
| 1 1 1 1 | 14 2 4 3 | 182 114 | (+) 16585 | 0.006908 |
| 1 1 1 1 | 24 2 4 3 | 192 114 | (+) 18450 | 0.004945 |
| 1 1 1 1 | 28 2 4 3 | 196 114 | (+) 19224 | 0.005763 |
| 1 1 1 1 | 28 2 4 3 | 196 114 | (-) 19224 | 0.005617 |
| 1 1 1 1 | 2 8 4 3 | 170 120 | (-) 14485 | 0.008285 |
| 1 1 1 1 | 2 14 4 3 | 170 126 | (-) 14491 | 0.010056 |
| 1 1 1 1 | 4 14 4 3 | 172 126 | (-) 14832 | -0.005187 |
| 1 1 1 1 | 2 15 4 3 | 170 127 | (-) 14492 | 0.005564 |
| 1 1 1 1 | 2 24 4 3 | 170 136 | (-) 14501 | 0.008530 |
| 1 1 1 1 | 2 25 4 3 | 170 137 | (-) 14502 | -0.005481 |
| 1 1 1 1 | 2 31 4 3 | 170 143 | (-) 14508 | -0.006539 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.005955 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.005874 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.016155 |
| 1 1 1 1 | 9 2 4 4 | 177 170 | (-) 15746 | 0.005344 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | -0.022180 |
| 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | 0.018671 |
| 1 1 1 1 | 21 2 4 4 | 189 170 | (-) 17936 | -0.013073 |
| 1 1 1 1 | 24 2 4 4 | 192 170 | (-) 18506 | -0.008274 |
| 1 1 1 1 | 26 2 4 4 | 194 170 | (-) 18891 | -0.005828 |
| 1 1 1 1 | 30 2 4 4 | 198 170 | (-) 19673 | -0.011865 |
| 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.007797 |
| 1 1 1 1 | 13 4 4 4 | 181 172 | (-) 16462 | 0.011093 |
| 1 1 1 1 | 16 4 4 4 | 184 172 | (-) 17008 | -0.009286 |
| 1 1 1 1 | 21 4 4 4 | 189 172 | (-) 17938 | 0.006857 |
| 1 1 1 1 | 30 4 4 4 | 198 172 | (-) 19675 | 0.006042 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | 0.005185 |
| 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | 0.005990 |
| 1 1 1 1 | 16 7 4 4 | 184 175 | (-) 17011 | -0.006164 |
| 2 1 2 1 | 16 2 1 3 | 240 114 | (-) 28794 | 0.005481 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (+) 25370 | -0.006131 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | -0.007005 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | 0.011611 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.013382 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.012309 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.014594 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | -0.014590 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | -0.017393 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | -0.017007 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.020375 |
| 2 1 2 1 | 8 2 1 4 | 232 170 | (+) 26966 | 0.009470 |
| 2 1 2 1 | 8 2 1 4 | 232 170 | (-) 26966 | 0.011877 |
| 2 1 2 1 | 9 2 1 4 | 233 170 | (+) 27198 | 0.005067 |
| 2 1 2 1 | 9 2 1 4 | 233 170 | (-) 27198 | 0.005201 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | (+) 27431 | -0.011578 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | (-) 27431 | -0.014058 |
| 2 1 2 1 | 13 2 1 4 | 237 170 | (+) 28136 | -0.008167 |
| 2 1 2 1 | 13 2 1 4 | 237 170 | (-) 28136 | -0.010115 |
| 2 1 2 1 | 15 2 1 4 | 239 170 | (+) 28611 | -0.006676 |
| 2 1 2 1 | 15 2 1 4 | 239 170 | (-) 28611 | -0.008761 |
| 2 1 2 1 | 17 2 1 4 | 241 170 | (+) 29090 | -0.006059 |
| 2 1 2 1 | 17 2 1 4 | 241 170 | (-) 29090 | -0.006585 |
| 2 1 2 1 | 18 2 1 4 | 242 170 | (+) 29331 | -0.004947 |
| 2 1 2 1 | 18 2 1 4 | 242 170 | (-) 29331 | -0.006755 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | -0.006021 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | -0.007062 |
| 2 1 2 1 | 3 4 1 4 | 227 172 | (+) 25823 | -0.005350 |
| 2 1 2 1 | 3 4 1 4 | 227 172 | (-) 25823 | -0.007425 |
| 2 1 2 1 | 4 4 1 4 | 228 172 | (+) 26050 | 0.007841 |
| 2 1 2 1 | 4 4 1 4 | 228 172 | (-) 26050 | 0.009328 |
| 2 1 2 1 | 7 4 1 4 | 231 172 | (+) 26737 | 0.008126 |
| 2 1 2 1 | 7 4 1 4 | 231 172 | (-) 26737 | 0.010424 |
| 2 1 2 1 | 8 4 1 4 | 232 172 | (+) 26968 | -0.005291 |
| 2 1 2 1 | 8 4 1 4 | 232 172 | (-) 26968 | -0.006524 |
| 2 1 2 1 | 10 4 1 4 | 234 172 | (+) 27433 | 0.005898 |
| 2 1 2 1 | 10 4 1 4 | 234 172 | (-) 27433 | 0.007291 |
| 2 1 2 1 | 13 4 1 4 | 237 172 | (-) 28138 | 0.005292 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | 0.005006 |
| 2 1 2 1 | 7 7 1 4 | 231 175 | (+) 26740 | 0.005258 |
| 2 1 2 1 | 7 7 1 4 | 231 175 | (-) 26740 | 0.006582 |
| 3 1 3 1 | 16 2 1 3 | 271 114 | (-) 36699 | 0.005481 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (+) 32810 | -0.006131 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | -0.007005 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | 0.011611 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.013382 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.012309 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.014594 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | -0.014590 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | -0.017393 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | -0.017007 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.020375 |
| 3 1 3 1 | 8 2 1 4 | 263 170 | (+) 34623 | 0.009470 |
| 3 1 3 1 | 8 2 1 4 | 263 170 | (-) 34623 | 0.011877 |
| 3 1 3 1 | 9 2 1 4 | 264 170 | (+) 34886 | 0.005067 |
| 3 1 3 1 | 9 2 1 4 | 264 170 | (-) 34886 | 0.005201 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | (+) 35150 | -0.011578 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | (-) 35150 | -0.014058 |
| 3 1 3 1 | 13 2 1 4 | 268 170 | (+) 35948 | -0.008167 |
| 3 1 3 1 | 13 2 1 4 | 268 170 | (-) 35948 | -0.010115 |
| 3 1 3 1 | 15 2 1 4 | 270 170 | (+) 36485 | -0.006676 |
| 3 1 3 1 | 15 2 1 4 | 270 170 | (-) 36485 | -0.008761 |
| 3 1 3 1 | 17 2 1 4 | 272 170 | (+) 37026 | -0.006059 |
| 3 1 3 1 | 17 2 1 4 | 272 170 | (-) 37026 | -0.006585 |
| 3 1 3 1 | 18 2 1 4 | 273 170 | (+) 37298 | -0.004947 |
| 3 1 3 1 | 18 2 1 4 | 273 170 | (-) 37298 | -0.006755 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | -0.006021 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | -0.007062 |
| 3 1 3 1 | 3 4 1 4 | 258 172 | (+) 33325 | -0.005350 |
| 3 1 3 1 | 3 4 1 4 | 258 172 | (-) 33325 | -0.007425 |
| 3 1 3 1 | 4 4 1 4 | 259 172 | (+) 33583 | 0.007841 |
| 3 1 3 1 | 4 4 1 4 | 259 172 | (-) 33583 | 0.009328 |
| 3 1 3 1 | 7 4 1 4 | 262 172 | (+) 34363 | 0.008126 |
| 3 1 3 1 | 7 4 1 4 | 262 172 | (-) 34363 | 0.010424 |
| 3 1 3 1 | 8 4 1 4 | 263 172 | (+) 34625 | -0.005291 |
| 3 1 3 1 | 8 4 1 4 | 263 172 | (-) 34625 | -0.006524 |
| 3 1 3 1 | 10 4 1 4 | 265 172 | (+) 35152 | 0.005898 |
| 3 1 3 1 | 10 4 1 4 | 265 172 | (-) 35152 | 0.007291 |
| 3 1 3 1 | 13 4 1 4 | 268 172 | (-) 35950 | 0.005292 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | 0.005006 |
| 3 1 3 1 | 7 7 1 4 | 262 175 | (+) 34366 | 0.005258 |
| 3 1 3 1 | 7 7 1 4 | 262 175 | (-) 34366 | 0.006582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.198471
Printed all double excitations greater than 0.004937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7096 %
Double Excitation Contribution (+/-): 0.4473 % / 0.8430 %
||T1||/||T2|| : 8.7463
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 | | -0.485355 |
| 2 2 | 2 1 | 226 | | 0.386138 |
| 3 3 | 1 1 | 256 | | -0.481317 |
| 3 3 | 2 1 | 257 | | 0.382975 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.004656 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.005572 |
| 2 1 2 1 | 1 8 1 3 | 225 120 | (-) 25320 | -0.004727 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | -0.005670 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | -0.005165 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.004999 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.004727 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.005223 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.004874 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.007419 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.009080 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | -0.005363 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.007121 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | 0.009064 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | -0.010337 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | (+) 25606 | -0.006943 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | (-) 25606 | 0.007677 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.007347 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.008571 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.005342 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.006192 |
| 2 1 2 1 | 1 21 1 4 | 225 189 | (+) 25389 | 0.005126 |
| 2 1 2 1 | 1 21 1 4 | 225 189 | (-) 25389 | -0.005827 |
| 2 1 2 1 | 2 21 1 4 | 226 189 | (-) 25614 | 0.004668 |
| 2 1 2 1 | 1 30 1 4 | 225 198 | (+) 25398 | 0.004555 |
| 2 1 2 1 | 1 30 1 4 | 225 198 | (-) 25398 | -0.005333 |
| 3 1 3 1 | 1 8 1 3 | 256 120 | (-) 32760 | -0.004686 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | -0.005621 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | -0.005148 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.004992 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.004728 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.005203 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.004866 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.007355 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.009006 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | -0.005317 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | 0.007067 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | 0.008989 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.010250 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | (+) 33077 | -0.006888 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | (-) 33077 | 0.007612 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.007287 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.008499 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.005298 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.006139 |
| 3 1 3 1 | 1 21 1 4 | 256 189 | (+) 32829 | 0.005083 |
| 3 1 3 1 | 1 21 1 4 | 256 189 | (-) 32829 | -0.005778 |
| 3 1 3 1 | 2 21 1 4 | 257 189 | (-) 33085 | 0.004629 |
| 3 1 3 1 | 1 30 1 4 | 256 198 | (-) 32838 | -0.005288 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.006323 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.008926 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.012387 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.014208 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | -0.009726 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.010580 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.007301 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.006104 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | 0.005601 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.004745 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.007924 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.010242 |
| 2 2 2 2 | 8 2 1 1 | 232 226 | (-) 27022 | 0.007685 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | -0.008184 |
| 2 2 2 2 | 13 2 1 1 | 237 226 | (-) 28192 | -0.005707 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | -0.004857 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | 0.007810 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.010522 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.005124 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.008827 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.007229 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.010837 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.009780 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.010283 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.011220 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | (+) 34678 | -0.006705 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | (-) 34678 | -0.007404 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | 0.006877 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.008096 |
| 3 2 3 2 | 13 1 1 1 | 268 225 | (+) 36003 | 0.004718 |
| 3 2 3 2 | 13 1 1 1 | 268 225 | (-) 36003 | 0.005613 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | 0.004713 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.010485 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.005023 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | 0.012021 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.007957 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.010592 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.006283 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.007970 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.007959 |
| 3 2 3 2 | 8 2 1 1 | 263 226 | (+) 34679 | 0.006312 |
| 3 2 3 2 | 8 2 1 1 | 263 226 | (-) 34679 | 0.005932 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | -0.005458 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | -0.006217 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.008773 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.007145 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.007928 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | 0.005287 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | -0.004934 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.010766 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.009674 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.010545 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.006182 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | -0.004929 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | 0.007387 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.010202 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.011119 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.007912 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.007882 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | (+) 32872 | -0.006652 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | (-) 32872 | 0.007337 |
| 3 2 3 2 | 2 8 1 1 | 257 232 | (+) 33128 | 0.006268 |
| 3 2 3 2 | 2 8 1 1 | 257 232 | (-) 33128 | -0.005871 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.006820 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.008027 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.005414 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.006163 |
| 3 2 3 2 | 1 13 1 1 | 256 237 | (+) 32877 | 0.004678 |
| 3 2 3 2 | 1 13 1 1 | 256 237 | (-) 32877 | -0.005565 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.004674 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.006270 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.008850 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.012282 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.014089 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | -0.009644 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.010491 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.007240 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.006052 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | 0.005554 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.004703 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.007856 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.010155 |
| 3 3 3 3 | 8 2 1 1 | 263 257 | (-) 34710 | 0.007620 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.008116 |
| 3 3 3 3 | 13 2 1 1 | 268 257 | (-) 36035 | -0.005659 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | -0.004817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8779
Printed all single excitations greater than 0.198705
Printed all double excitations greater than 0.004544
*******************************************************************************
--------------------------
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 0.3270285521 8.8988995789
2 0.3454350479 9.3997658081
3 0.4092780548 11.1370223990
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.828411372739453
@@ 2 2 -106.810004876938550
@@ 2 3 -106.746161869998801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5238 %
Double Excitation Contribution : 4.4762 %
||T1||/||T2|| : 4.6196
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 | | 0.739351 |
| 1 2 | 3 1 | 127 | | 0.525104 |
| 1 2 | 6 1 | 130 | | -0.209332 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | -0.046198 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.044199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9329
Printed all single excitations greater than 0.195473
Printed all double excitations greater than 0.042314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6541 %
Double Excitation Contribution : 4.3459 %
||T1||/||T2|| : 4.6915
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 | | 0.766084 |
| 2 1 | 2 4 | 95 | | -0.523137 |
| 2 1 | 3 4 | 96 | | -0.207507 |
| 2 1 | 4 4 | 97 | | 0.201809 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.042751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195606
Printed all double excitations greater than 0.041694
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7187 %
Double Excitation Contribution : 4.2813 %
||T1||/||T2|| : 4.7284
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 | | 0.808009 |
| 1 2 | 4 1 | 128 | | -0.404859 |
| 1 2 | 7 1 | 131 | | -0.201947 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 16 4 4 | 110 184 | 35978 | -0.045150 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | -0.050451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9285
Printed all single excitations greater than 0.195672
Printed all double excitations greater than 0.041383
*******************************************************************************
--------------------------
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 0.3229511829 8.7879487183
2 0.3432100431 9.3392203483
3 0.4067358925 11.0678466438
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.832488741965420
@@ 2 2 -106.812229881711559
@@ 2 3 -106.748704032305284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5698 %
Double Excitation Contribution (+/-): 0.3560 % / 1.0742 %
||T1||/||T2|| : 8.3018
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 | | 0.734398 |
| 1 2 | 3 1 | 127 | | 0.533067 |
| 1 2 | 6 1 | 130 | | -0.214742 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 47 2 3 | 33 159 | (-) 31001 | 0.004889 |
| 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | 0.007418 |
| 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | 0.008837 |
| 2 1 1 1 | 22 14 4 4 | 115 182 | (-) 35591 | 0.005041 |
| 2 1 1 1 | 31 14 4 4 | 124 182 | (-) 35600 | 0.006372 |
| 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.007839 |
| 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.015571 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.015576 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | 0.021516 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.021443 |
| 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | -0.016198 |
| 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | -0.005767 |
| 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | 0.016218 |
| 2 1 1 1 | 29 15 1 4 | 29 183 | (-) 35701 | 0.011121 |
| 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | 0.009420 |
| 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.008243 |
| 2 1 1 1 | 3 15 2 4 | 34 183 | (-) 35706 | 0.005178 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.005473 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.006823 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.010840 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.013480 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | 0.010680 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.012825 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | -0.014714 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | 0.018066 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.014179 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.017161 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | 0.010690 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | -0.013032 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | -0.010344 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | 0.012675 |
| 2 1 1 1 | 29 15 2 4 | 60 183 | (+) 35732 | -0.007149 |
| 2 1 1 1 | 29 15 2 4 | 60 183 | (-) 35732 | 0.008729 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (+) 35734 | -0.006163 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | 0.007415 |
| 2 1 1 1 | 2 15 3 4 | 64 183 | (+) 35736 | -0.005053 |
| 2 1 1 1 | 2 15 3 4 | 64 183 | (-) 35736 | 0.006267 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | -0.005360 |
| 2 1 1 1 | 30 17 3 4 | 92 185 | (-) 36156 | 0.005388 |
| 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | 0.006444 |
| 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | 0.005435 |
| 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | -0.010977 |
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.010837 |
| 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.015598 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | 0.014961 |
| 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | -0.012247 |
| 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.011706 |
| 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | 0.008025 |
| 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.006907 |
| 2 1 1 1 | 17 18 1 4 | 17 186 | (-) 36277 | 0.005750 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | 0.004912 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | 0.007476 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | -0.009921 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | 0.007189 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | -0.008965 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.010663 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.013619 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | -0.009606 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | 0.011981 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | 0.008316 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | -0.010218 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.007441 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.009243 |
| 2 1 1 1 | 13 18 2 4 | 44 186 | (+) 36304 | -0.005138 |
| 2 1 1 1 | 13 18 2 4 | 44 186 | (-) 36304 | 0.006355 |
| 2 1 1 1 | 15 18 2 4 | 46 186 | (-) 36306 | 0.005483 |
| 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | -0.006274 |
| 2 1 1 1 | 19 22 3 4 | 81 190 | (-) 37125 | -0.005421 |
| 2 1 1 1 | 20 22 3 4 | 82 190 | (-) 37126 | 0.005592 |
| 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | -0.006167 |
| 2 1 1 1 | 20 22 4 4 | 113 190 | (-) 37157 | 0.005151 |
| 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | 0.010232 |
| 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | 0.006709 |
| 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.013005 |
| 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | 0.008996 |
| 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | 0.006462 |
| 2 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.004847 |
| 2 1 1 1 | 11 55 3 4 | 73 223 | (-) 43585 | -0.006725 |
| 2 1 1 1 | 13 55 3 4 | 75 223 | (-) 43587 | -0.004888 |
| 1 1 2 1 | 1 14 1 4 | 125 182 | (-) 35601 | -0.005659 |
| 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | 0.012784 |
| 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.015372 |
| 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | -0.012630 |
| 1 1 2 1 | 53 14 1 4 | 177 182 | (-) 35653 | 0.009224 |
| 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | 0.008867 |
| 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | 0.010802 |
| 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | -0.008747 |
| 1 1 2 1 | 37 17 1 4 | 161 185 | (-) 36225 | 0.006878 |
| 1 1 2 1 | 46 17 1 4 | 170 185 | (-) 36234 | 0.005586 |
| 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | 0.005453 |
| 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | -0.010410 |
| 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | -0.007079 |
| 4 1 3 1 | 2 14 1 4 | 182 182 | (-) 35658 | 0.005113 |
| 4 1 3 1 | 6 14 1 4 | 186 182 | (-) 35662 | 0.007947 |
| 4 1 3 1 | 13 43 1 4 | 193 211 | (+) 41353 | 0.008038 |
| 4 1 3 1 | 15 43 1 4 | 195 211 | (+) 41355 | 0.005992 |
| 2 2 1 2 | 23 1 1 1 | 23 225 | (+) 43927 | 0.006681 |
| 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.006725 |
| 1 3 2 3 | 55 20 1 1 | 179 275 | (-) 53883 | -0.004888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9378
Printed all single excitations greater than 0.198565
Printed all double excitations greater than 0.004784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4947 %
Double Excitation Contribution (+/-): 0.4313 % / 1.0740 %
||T1||/||T2|| : 8.0890
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 | | 0.762435 |
| 2 1 | 2 4 | 95 | | -0.541022 |
| 2 1 | 3 4 | 96 | | -0.220521 |
| 2 1 | 4 4 | 97 | | 0.219920 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 30 36 3 2 | 92 92 | (-) 17928 | -0.005375 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.005556 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.008143 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.006731 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.009742 |
| 2 1 1 1 | 7 25 3 3 | 69 137 | (-) 26725 | 0.005392 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.008062 |
| 2 1 1 1 | 17 25 3 3 | 79 137 | (-) 26735 | -0.005361 |
| 2 1 1 1 | 20 25 3 3 | 82 137 | (+) 26738 | -0.005648 |
| 2 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.006168 |
| 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.005196 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.005362 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.016903 |
| 2 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | -0.004994 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.021283 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.006044 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.006978 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.011577 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.013477 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.011895 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.013822 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.014944 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.017706 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.015999 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.019074 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.010156 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.012421 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.011183 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.013504 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.007886 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.009717 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.006547 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.008514 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.005457 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.005977 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | 0.006566 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.011434 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.014489 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.011570 |
| 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.009109 |
| 2 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | -0.005044 |
| 2 1 1 1 | 3 27 2 3 | 34 139 | (-) 27082 | -0.007458 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.008816 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.005096 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.008933 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.008159 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.013047 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.010274 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.012817 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | -0.007568 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.009662 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.007942 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.009492 |
| 2 1 1 1 | 11 27 3 3 | 73 139 | (+) 27121 | 0.005677 |
| 2 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.006793 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.005986 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.008230 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.009723 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.007827 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.009296 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.011050 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.013096 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.010510 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.012753 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.007976 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.009548 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.007762 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.009393 |
| 2 1 1 1 | 11 27 4 3 | 104 139 | (+) 27152 | 0.005467 |
| 2 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.006734 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.005983 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.006087 |
| 2 1 1 1 | 17 28 4 3 | 110 140 | (-) 27354 | 0.005006 |
| 2 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | 0.005184 |
| 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.005243 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.005501 |
| 1 1 2 1 | 12 36 1 2 | 136 92 | (-) 17972 | -0.005259 |
| 1 1 2 1 | 43 36 1 2 | 167 92 | (-) 18003 | -0.005259 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.017336 |
| 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.012776 |
| 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.007659 |
| 1 1 2 1 | 11 25 1 3 | 135 137 | (-) 26791 | 0.004950 |
| 1 1 2 1 | 12 25 1 3 | 136 137 | (-) 26792 | 0.005921 |
| 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.011049 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.006228 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.007481 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.013077 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.010458 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.013740 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.013639 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.017687 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.015919 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.019208 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.010011 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.012453 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.011292 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.013571 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | -0.008004 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.009770 |
| 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | -0.005712 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | -0.006826 |
| 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | -0.005464 |
| 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.005721 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | -0.006644 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | 0.008541 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | (+) 26839 | -0.005510 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | 0.005975 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | (+) 26840 | -0.004955 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | (-) 26840 | 0.006577 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.005563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198489
Printed all double excitations greater than 0.004908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5668 %
Double Excitation Contribution (+/-): 0.3672 % / 1.0660 %
||T1||/||T2|| : 8.2929
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 | | 0.199398 |
| 1 2 | 2 1 | 126 | | 0.792633 |
| 1 2 | 4 1 | 128 | | -0.425512 |
| 1 2 | 7 1 | 131 | | -0.220417 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.024214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.198562
Printed all double excitations greater than 0.023943
*******************************************************************************
--------------------------
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 0.3270285521 8.8988995789
2 0.3454350479 9.3997658081
3 0.4092780548 11.1370223990
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.828411372739438
@@ 3 2 -106.810004876938550
@@ 3 3 -106.746161869998787
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5238 %
Double Excitation Contribution : 4.4762 %
||T1||/||T2|| : 4.6196
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 | | 0.739351 |
| 1 3 | 3 1 | 143 | | 0.525104 |
| 1 3 | 6 1 | 146 | | -0.209332 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | -0.046198 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.044199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9329
Printed all single excitations greater than 0.195473
Printed all double excitations greater than 0.042314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6541 %
Double Excitation Contribution : 4.3459 %
||T1||/||T2|| : 4.6915
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 | | 0.766084 |
| 3 1 | 2 4 | 95 | | -0.523137 |
| 3 1 | 3 4 | 96 | | -0.207507 |
| 3 1 | 4 4 | 97 | | 0.201809 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.042751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195606
Printed all double excitations greater than 0.041694
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7187 %
Double Excitation Contribution : 4.2813 %
||T1||/||T2|| : 4.7284
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 | | 0.808009 |
| 1 3 | 4 1 | 144 | | -0.404859 |
| 1 3 | 7 1 | 147 | | -0.201947 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 40 1 4 | 13 208 | 40585 | -0.045150 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | -0.050451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9285
Printed all single excitations greater than 0.195672
Printed all double excitations greater than 0.041383
*******************************************************************************
--------------------------
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 0.3229511829 8.7879487183
2 0.3432100431 9.3392203483
3 0.4067358925 11.0678466438
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.832488741965406
@@ 3 2 -106.812229881711559
@@ 3 3 -106.748704032305270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5698 %
Double Excitation Contribution (+/-): 0.3560 % / 1.0742 %
||T1||/||T2|| : 8.3018
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 | | 0.734398 |
| 1 3 | 3 1 | 143 | | 0.533067 |
| 1 3 | 6 1 | 146 | | -0.214742 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 47 2 3 | 33 159 | (-) 31001 | 0.004889 |
| 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.006725 |
| 3 1 1 1 | 8 26 2 4 | 39 194 | (-) 37867 | -0.004888 |
| 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | 0.012784 |
| 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.015372 |
| 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | -0.012630 |
| 3 1 1 1 | 18 38 2 4 | 49 206 | (-) 40229 | 0.009224 |
| 3 1 1 1 | 23 38 2 4 | 54 206 | (-) 40234 | 0.005113 |
| 3 1 1 1 | 27 38 2 4 | 58 206 | (-) 40238 | 0.007947 |
| 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.006823 |
| 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.013480 |
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.012825 |
| 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | 0.018066 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.017161 |
| 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | -0.013032 |
| 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | 0.012675 |
| 3 1 1 1 | 4 38 4 4 | 97 206 | (-) 40277 | 0.008729 |
| 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | 0.007415 |
| 3 1 1 1 | 8 38 4 4 | 101 206 | (-) 40281 | 0.006267 |
| 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.007839 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.015571 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.015576 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | 0.021516 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.021443 |
| 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | -0.016198 |
| 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | -0.005767 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | -0.005360 |
| 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | 0.008867 |
| 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | 0.010802 |
| 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | -0.008747 |
| 3 1 1 1 | 2 41 2 4 | 33 209 | (-) 40801 | 0.006878 |
| 3 1 1 1 | 11 41 2 4 | 42 209 | (-) 40810 | 0.005586 |
| 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | 0.004912 |
| 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | -0.009921 |
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | -0.008965 |
| 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.013619 |
| 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | 0.011981 |
| 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | -0.010218 |
| 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.009243 |
| 3 1 1 1 | 19 41 3 4 | 81 209 | (-) 40849 | 0.006355 |
| 3 1 1 1 | 21 41 3 4 | 83 209 | (-) 40851 | 0.005483 |
| 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | 0.005435 |
| 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | -0.010977 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.010837 |
| 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.015598 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | 0.014961 |
| 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | -0.012247 |
| 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.011706 |
| 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | 0.008025 |
| 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.006907 |
| 3 1 1 1 | 23 41 4 4 | 116 209 | (-) 40884 | 0.005750 |
| 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.005453 |
| 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | 0.016218 |
| 4 1 2 1 | 4 38 1 4 | 128 206 | (-) 40308 | 0.011121 |
| 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | 0.009420 |
| 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.008243 |
| 4 1 2 1 | 9 38 1 4 | 133 206 | (-) 40313 | 0.005178 |
| 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.013005 |
| 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | 0.008996 |
| 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | 0.007418 |
| 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | 0.008837 |
| 1 1 3 1 | 43 37 1 4 | 183 205 | (-) 40167 | 0.005041 |
| 1 1 3 1 | 52 37 1 4 | 192 205 | (-) 40176 | 0.006372 |
| 1 1 3 1 | 53 37 1 4 | 193 205 | (-) 40177 | -0.005659 |
| 1 1 3 1 | 20 40 1 4 | 160 208 | (-) 40732 | 0.005388 |
| 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | 0.006444 |
| 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | -0.006167 |
| 1 1 3 1 | 10 45 1 4 | 150 213 | (-) 41702 | 0.005151 |
| 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | -0.006274 |
| 1 1 3 1 | 40 45 1 4 | 180 213 | (-) 41732 | -0.005421 |
| 1 1 3 1 | 41 45 1 4 | 181 213 | (-) 41733 | 0.005592 |
| 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | 0.010232 |
| 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | 0.006709 |
| 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | 0.006462 |
| 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | -0.010410 |
| 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | -0.007079 |
| 3 2 1 2 | 3 11 3 1 | 65 235 | (+) 45929 | 0.008038 |
| 3 2 1 2 | 5 11 3 1 | 67 235 | (+) 45931 | 0.005992 |
| 3 2 1 2 | 21 15 3 1 | 83 239 | (+) 46731 | 0.004847 |
| 3 2 1 2 | 29 24 3 1 | 91 248 | (+) 48503 | 0.006681 |
| 1 2 3 2 | 1 22 1 1 | 141 246 | (-) 48161 | 0.006725 |
| 1 2 3 2 | 3 22 1 1 | 143 246 | (-) 48163 | 0.004888 |
| 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.010840 |
| 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | -0.007476 |
| 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | 0.014714 |
| 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.010663 |
| 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.014179 |
| 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | 0.009606 |
| 4 1 1 2 | 7 44 4 1 | 55 168 | (+) 77153 | 0.007149 |
| 4 1 1 2 | 9 44 4 1 | 57 168 | (+) 77155 | 0.005138 |
| 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | -0.010690 |
| 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | -0.008316 |
| 3 1 2 2 | 5 47 1 1 | 69 171 | (+) 77545 | 0.006163 |
| 3 1 2 2 | 19 50 1 1 | 83 174 | (+) 77937 | 0.005053 |
| 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.005473 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | -0.010680 |
| 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | -0.007189 |
| 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | 0.010344 |
| 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.007441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9378
Printed all single excitations greater than 0.198565
Printed all double excitations greater than 0.004784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4947 %
Double Excitation Contribution (+/-): 0.4313 % / 1.0740 %
||T1||/||T2|| : 8.0890
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 | | 0.762435 |
| 3 1 | 2 4 | 95 | | -0.541022 |
| 3 1 | 3 4 | 96 | | -0.220521 |
| 3 1 | 4 4 | 97 | | 0.219920 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 30 36 3 2 | 92 92 | (-) 17928 | -0.005375 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.005556 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.008143 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.006731 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.009742 |
| 3 1 1 1 | 7 25 3 3 | 69 137 | (-) 26725 | 0.005392 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.008062 |
| 3 1 1 1 | 17 25 3 3 | 79 137 | (-) 26735 | -0.005361 |
| 3 1 1 1 | 20 25 3 3 | 82 137 | (+) 26738 | -0.005648 |
| 3 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.006168 |
| 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.005196 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.005362 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.016903 |
| 3 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | -0.004994 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.021283 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.006228 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.007481 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.013077 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.010458 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.013740 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.013639 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.017687 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.015919 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.019208 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.010011 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.012453 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.011292 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.013571 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.008004 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.009770 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.006644 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.008541 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.005510 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.005975 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | -0.004955 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | 0.006577 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.011434 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.014489 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.011570 |
| 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.009109 |
| 3 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | -0.005044 |
| 3 1 1 1 | 3 27 2 3 | 34 139 | (-) 27082 | -0.007458 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.009723 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.009296 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.013096 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.012753 |
| 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.009548 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.009393 |
| 3 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.006734 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.005983 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.008816 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.005096 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.008933 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.008159 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.013047 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.010274 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.012817 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.007568 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.009662 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.007942 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.009492 |
| 3 1 1 1 | 11 27 4 3 | 104 139 | (+) 27152 | 0.005677 |
| 3 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.006793 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.005986 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.006087 |
| 3 1 1 1 | 17 28 4 3 | 110 140 | (-) 27354 | 0.005006 |
| 3 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | 0.005184 |
| 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.005501 |
| 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.005243 |
| 4 1 2 1 | 12 36 1 2 | 136 92 | (-) 17972 | -0.005259 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.017336 |
| 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.012776 |
| 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.007659 |
| 4 1 2 1 | 11 25 1 3 | 135 137 | (-) 26791 | 0.004950 |
| 4 1 2 1 | 12 25 1 3 | 136 137 | (-) 26792 | 0.005921 |
| 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.011049 |
| 1 1 3 1 | 27 36 1 2 | 167 92 | (-) 18003 | -0.005259 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.006978 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.013477 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.013822 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.017706 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.019074 |
| 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.012421 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.013504 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.009717 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | 0.008514 |
| 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | 0.005977 |
| 1 1 3 1 | 44 25 1 3 | 184 137 | (-) 26840 | 0.006566 |
| 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | -0.005712 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | -0.006826 |
| 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | -0.005464 |
| 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.005563 |
| 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.005721 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.006044 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.011577 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.011895 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.014944 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.015999 |
| 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.010156 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.011183 |
| 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | 0.007886 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | 0.006547 |
| 4 2 1 1 | 6 8 4 4 | 54 101 | (+) 68710 | 0.005457 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.008230 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.007827 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.011050 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.010510 |
| 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | 0.007976 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.007762 |
| 2 2 3 1 | 25 9 1 4 | 120 102 | (+) 68902 | -0.005467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198489
Printed all double excitations greater than 0.004908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5668 %
Double Excitation Contribution (+/-): 0.3672 % / 1.0660 %
||T1||/||T2|| : 8.2929
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 | | 0.199398 |
| 1 3 | 2 1 | 142 | | 0.792633 |
| 1 3 | 4 1 | 144 | | -0.425512 |
| 1 3 | 7 1 | 147 | | -0.220417 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.024214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.198562
Printed all double excitations greater than 0.023943
*******************************************************************************
--------------------------
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 0.3979223549 10.8280180844
2 0.3993379561 10.8665385522
3 0.4525740292 12.3151657920
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.757517569959290
@@ 4 2 -106.756101968770992
@@ 4 3 -106.702865895641096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6048 %
Double Excitation Contribution : 4.3952 %
||T1||/||T2|| : 4.6639
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 | | 0.544190 |
| 2 3 | 2 1 | 97 | | -0.370163 |
| 3 2 | 1 1 | 65 | | 0.544190 |
| 3 2 | 2 1 | 66 | | -0.370164 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | -0.010002 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | -0.009927 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | -0.009927 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | 0.010002 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.010905 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.012894 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.009502 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.013245 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.024484 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.024432 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.031967 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.033034 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.022717 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.009537 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.023944 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.016388 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.013610 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012549 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.011456 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.020517 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.020256 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.025893 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.026672 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.017609 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.018623 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.012823 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.010663 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.009571 |
| 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | 0.008990 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.010356 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.017906 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.016438 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.022898 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.021579 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.016570 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.016090 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.010947 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.009152 |
| 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | -0.008634 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.019746 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.023354 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.019398 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.013085 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | -0.011997 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.011456 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.020517 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.020256 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.025893 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.026672 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.017609 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.018623 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.012476 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.014913 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.012054 |
| 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | 0.008990 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.016090 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.010947 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.009152 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.009164 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.019746 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.023354 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.019398 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | 0.008660 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.009526 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.015686 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.013695 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.019321 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.017349 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.013495 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.012654 |
| 3 1 2 1 | 20 38 1 3 | 84 150 | 57274 | 0.008630 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.009164 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.010905 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.012894 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.009502 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.012823 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.010663 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.009571 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.013245 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.024484 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.024432 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.031967 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.033034 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.022717 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.009537 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.023944 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.009526 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.015686 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.013695 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.019321 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.017349 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.013495 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.013085 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | -0.011997 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.012476 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.014913 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.012054 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.009480 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.016388 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.013610 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012549 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | 0.008660 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.012654 |
| 2 1 3 1 | 4 52 1 4 | 99 220 | 66109 | 0.008630 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.010356 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.017906 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.016438 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.022898 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.021579 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.016570 |
| 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | -0.008634 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.009480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.195555
Printed all double excitations greater than 0.008386
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8013 %
Double Excitation Contribution : 4.1987 %
||T1||/||T2|| : 4.7767
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 | | -0.546974 |
| 2 3 | 2 1 | 97 | | 0.368100 |
| 3 2 | 1 1 | 65 | | 0.546974 |
| 3 2 | 2 1 | 66 | | -0.368100 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | -0.010071 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | -0.010071 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | 0.010071 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | -0.010071 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.010928 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.012942 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.009546 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.011353 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.023252 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.023973 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.031563 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.032981 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.022630 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.009581 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.023950 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.016396 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.013619 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012575 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.011353 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.020399 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.020214 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.025884 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.026763 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.017684 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.018727 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.012907 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.010750 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.009641 |
| 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | 0.008947 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.015123 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.015157 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.021708 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.021015 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.016127 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.015787 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.010744 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.008989 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.019863 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.023481 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.019501 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | 0.013151 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | 0.012058 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.011353 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.020399 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.020214 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.025884 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.026763 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.017684 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.018727 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.012440 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.014844 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.011989 |
| 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | -0.008947 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.015787 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | -0.010744 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.008989 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.008637 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.019863 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.023481 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.019501 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | 0.008583 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.009187 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.015123 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.013380 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.018870 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.017188 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.013379 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.012597 |
| 3 1 2 1 | 20 38 1 3 | 84 150 | 57274 | 0.008638 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.008637 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.010928 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.012942 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.009546 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.012907 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.010750 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | 0.009641 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.011353 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.023252 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.023973 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.031563 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.032981 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.022630 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.009581 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.023950 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.009187 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.015123 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.013380 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.018870 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.017188 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.013379 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.013151 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | -0.012058 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.012440 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.014844 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.011989 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.016396 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.013619 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012575 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | -0.008583 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.012597 |
| 2 1 3 1 | 4 52 1 4 | 99 220 | 66109 | -0.008638 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.015123 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.015157 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.021708 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.021015 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.016127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.195756
Printed all double excitations greater than 0.008196
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6387 %
Double Excitation Contribution : 4.3613 %
||T1||/||T2|| : 4.6828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | -0.961855 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.042208 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.053471 |
| 4 1 1 1 | 4 55 4 2 | 52 111 | 52328 | -0.043461 |
| 4 1 1 1 | 1 56 1 2 | 1 112 | 52403 | 0.045054 |
| 4 1 1 1 | 4 56 1 2 | 4 112 | 52406 | 0.048780 |
| 2 1 3 1 | 1 55 1 2 | 96 111 | 52372 | 0.045054 |
| 2 1 3 1 | 4 55 1 2 | 99 111 | 52375 | 0.048780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.195590
Printed all double excitations greater than 0.041767
*******************************************************************************
--------------------------
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 0.3940625220 10.7229866891
2 0.3988371605 10.8529112115
3 0.4527239396 12.3192450628
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.761377402833830
@@ 4 2 -106.756602764344507
@@ 4 3 -106.702715985194587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6454 %
Double Excitation Contribution (+/-): 0.3233 % / 1.0313 %
||T1||/||T2|| : 8.5336
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 | | 0.533559 |
| 2 3 | 2 1 | 97 | | -0.387238 |
| 3 2 | 1 1 | 65 | | 0.533560 |
| 3 2 | 2 1 | 66 | | -0.387237 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | (-) 12305 | 0.004839 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | 0.004905 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | -0.004905 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | (-) 32991 | 0.004839 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.005335 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (+) 56846 | -0.004678 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.006317 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | 0.004657 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.005477 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.011244 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.011631 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.015356 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.016083 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.011069 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.004678 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.011715 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.008030 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.006680 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006153 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.005194 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.009152 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.007193 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.009515 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.009497 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.012316 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.010776 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.012935 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.006874 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.008542 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007496 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.009087 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (+) 56988 | -0.005208 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.006269 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.005223 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | 0.004684 |
| 4 1 1 1 | 5 38 1 3 | 5 150 | (-) 57195 | -0.004729 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.007762 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.007906 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.011270 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.011092 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.008490 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008368 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.005729 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.004822 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.008404 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.009706 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.009858 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.011467 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.007992 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.009513 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.005588 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.006428 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | (+) 65784 | -0.004988 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | (-) 65784 | 0.005881 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.009152 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.009515 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.012316 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.012935 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.008542 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.009087 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.005655 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.006594 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.006693 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.007859 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.005239 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.006342 |
| 4 1 1 1 | 3 52 4 4 | 51 220 | (-) 66061 | -0.004729 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.008368 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.005729 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.004822 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.004815 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.008404 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.009706 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.009858 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.011467 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.007992 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.009513 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.006281 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.006307 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.005775 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.009272 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.007025 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.008805 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.005293 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.006835 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.005347 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.006529 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.004815 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.005335 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (+) 65712 | -0.004678 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.006317 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | 0.004657 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | 0.006269 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.005223 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | 0.004684 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.005477 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.011244 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.011631 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.015356 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.016083 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.011069 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.004678 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.011715 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.005194 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.006281 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.006307 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.009272 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.008805 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.006835 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.005588 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.006428 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | (+) 56918 | -0.004988 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | (-) 56918 | 0.005881 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.005655 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.006594 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.006693 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.007859 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.005239 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.006342 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.008030 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.006680 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006153 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.006529 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.007762 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.007906 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.011270 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.011092 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.008490 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.007193 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.009497 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.005775 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.010776 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.007025 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.006874 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.005293 |
| 3 2 2 2 | 19 21 1 1 | 83 245 | (+) 69243 | 0.005208 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007496 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.005347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.198641
Printed all double excitations greater than 0.004656
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5740 %
Double Excitation Contribution (+/-): 0.3373 % / 1.0887 %
||T1||/||T2|| : 8.3142
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 | | -0.552784 |
| 2 3 | 2 1 | 97 | | 0.374843 |
| 3 2 | 1 1 | 65 | | 0.552783 |
| 3 2 | 2 1 | 66 | | -0.374842 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | (-) 12305 | 0.005037 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | 0.005037 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | 0.005037 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | (-) 32991 | -0.005037 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.005539 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (+) 56846 | -0.004849 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.006545 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | 0.004822 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.006662 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.012346 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.012358 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.016190 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.016771 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.011543 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.004859 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.012180 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.008344 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.006938 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006391 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.005643 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.009596 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.007694 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.009935 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.010121 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.012807 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.011426 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.013410 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.007263 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.008816 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007900 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.009383 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (+) 56988 | -0.005494 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.006464 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.005374 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | 0.004835 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.005114 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.008866 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.008239 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.011452 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.010925 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.008384 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008177 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.005587 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.008690 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.010039 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.010194 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.011866 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.008275 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.009852 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.005775 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.006646 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | (+) 65784 | 0.005166 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | (-) 65784 | -0.006092 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.009596 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.009935 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.012807 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.013410 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.008816 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.009383 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.005415 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.006334 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.006423 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.007564 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.005040 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.006107 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.008177 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | 0.005587 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.008690 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.010039 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.010194 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.011866 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.008275 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.009852 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.006305 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.006196 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.005941 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.009153 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.007107 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.008513 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.005414 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.006621 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.005389 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.006278 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.005539 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (+) 65712 | 0.004849 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.006545 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | -0.004822 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | -0.006464 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.005374 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | -0.004835 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.006662 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.012346 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.012358 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.016190 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.016771 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.011543 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.004859 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.012180 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.005643 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.006305 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.006196 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.009153 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.008513 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.006621 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.005775 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.006646 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | (+) 56918 | -0.005166 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | (-) 56918 | 0.006092 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.005415 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.006334 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.006423 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.007564 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.005040 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.006107 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.008344 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.006938 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.006391 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.006278 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.005114 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.008866 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.008239 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.011452 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.010925 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.008384 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.007694 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.010122 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.005941 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.011426 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.007107 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.007263 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | -0.005414 |
| 3 2 2 2 | 19 21 1 1 | 83 245 | (+) 69243 | -0.005494 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.007900 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.005389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.198569
Printed all double excitations greater than 0.004777
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3999 %
Double Excitation Contribution (+/-): 0.4836 % / 1.1165 %
||T1||/||T2|| : 7.8419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | -0.975195 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.027035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198393
Printed all double excitations greater than 0.025299
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 : -107.1554399248409482
Iter. 1: Coupled cluster CC3 energy : -107.1655475021122754
Iter. 2: Coupled cluster CC3 energy : -107.1650809976430594
Iter. 3: Coupled cluster CC3 energy : -107.1651772284848647
Iter. 4: Coupled cluster CC3 energy : -107.1652311314283565
Iter. 5: Coupled cluster CC3 energy : -107.1652351666144511
Iter. 6: Coupled cluster CC3 energy : -107.1652302962402388
Iter. 7: Coupled cluster CC3 energy : -107.1652312228109878
Iter. 8: Coupled cluster CC3 energy : -107.1652318004546203
Iter. 9: Coupled cluster CC3 energy : -107.1652315245611931
Iter. 10: Coupled cluster CC3 energy : -107.1652315990534561
Iter. 11: Coupled cluster CC3 energy : -107.1652316067582262
CC3 energy converged to within 0.10D-07 is -107.165231606758
Final 2-norm of the CC vector function: 1.04765624D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.7825605373
Total RSTAR energy: -107.1554399248
Total CC3 energy: -107.1652316068
+--------------------------------------------+
! 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= 0.391188
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2692988865 7.3279954683
2 0.3531106882 9.6086306062
3 0.3884122444 10.5692348131
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.895932720243167
@@ 1 2 -106.812120918521970
@@ 1 3 -106.776819362398314
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8616 %
Double Excitation Contribution : 8.1384 %
||T1||/||T2|| : 3.3597
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 | | 0.720549 |
| 1 1 | 3 4 | 171 | | 0.523419 |
| 1 1 | 6 4 | 174 | | -0.217858 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.057334 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | -0.057293 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | -0.057293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9222
Printed all single excitations greater than 0.191689
Printed all double excitations greater than 0.057056
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1342 %
Double Excitation Contribution : 7.8658 %
||T1||/||T2|| : 3.4225
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 | | 0.796225 |
| 1 1 | 4 4 | 172 | | -0.399461 |
| 1 1 | 7 4 | 175 | | -0.196758 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.065900 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.065001 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | 26048 | -0.056971 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | -0.057705 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | 33581 | -0.056971 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | -0.057705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9241
Printed all single excitations greater than 0.191973
Printed all double excitations greater than 0.056092
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0421 %
Double Excitation Contribution : 7.9579 %
||T1||/||T2|| : 3.4009
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 | | 0.616695 |
| 1 1 | 3 4 | 171 | | -0.645034 |
| 1 1 | 6 4 | 174 | | 0.275192 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 8 4 3 | 169 120 | 14316 | -0.016779 |
| 1 1 1 1 | 3 8 4 3 | 171 120 | 14655 | 0.017579 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | 14322 | -0.018628 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | 14661 | 0.019538 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | 14332 | -0.014018 |
| 1 1 1 1 | 3 24 4 3 | 171 136 | 14671 | 0.014428 |
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.017202 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | 0.017251 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | 15220 | -0.021969 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.044835 |
| 1 1 1 1 | 9 1 4 4 | 177 169 | 15745 | 0.014198 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.050336 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | 17005 | 0.036288 |
| 1 1 1 1 | 21 1 4 4 | 189 169 | 17935 | -0.024542 |
| 1 1 1 1 | 24 1 4 4 | 192 169 | 18505 | -0.014448 |
| 1 1 1 1 | 30 1 4 4 | 198 169 | 19672 | -0.018364 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | -0.016119 |
| 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | 0.016780 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.051219 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | 16461 | 0.050778 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | 17007 | -0.035912 |
| 1 1 1 1 | 21 3 4 4 | 189 171 | 17937 | 0.026314 |
| 1 1 1 1 | 24 3 4 4 | 192 171 | 18507 | 0.013970 |
| 1 1 1 1 | 26 3 4 4 | 194 171 | 18892 | 0.011695 |
| 1 1 1 1 | 30 3 4 4 | 198 171 | 19674 | 0.018940 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | 15399 | -0.016251 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | 16464 | -0.020443 |
| 1 1 1 1 | 16 6 4 4 | 184 174 | 17010 | 0.014514 |
| 1 1 1 1 | 21 6 4 4 | 189 174 | 17940 | -0.011528 |
| 1 1 1 1 | 13 7 4 4 | 181 175 | 16465 | 0.011849 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | 25369 | -0.023189 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | 25594 | 0.041500 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.040223 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | -0.047546 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.045777 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | 26965 | 0.027536 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | 27430 | -0.026628 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | 28135 | -0.018190 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | 28610 | -0.015114 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | 25371 | 0.021864 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | 25596 | -0.040874 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | 25822 | -0.038656 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | 26049 | 0.049170 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | 26736 | 0.044879 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | 26967 | -0.030805 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | 27432 | 0.027742 |
| 2 1 2 1 | 13 3 1 4 | 237 171 | 28137 | 0.018992 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | 28612 | 0.016158 |
| 2 1 2 1 | 2 6 1 4 | 226 174 | 25599 | 0.017614 |
| 2 1 2 1 | 3 6 1 4 | 227 174 | 25825 | 0.015312 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | 26052 | -0.021657 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | 26739 | -0.017631 |
| 2 1 2 1 | 8 6 1 4 | 232 174 | 26970 | 0.014592 |
| 2 1 2 1 | 10 6 1 4 | 234 174 | 27435 | -0.011805 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | 32809 | -0.023189 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | 33065 | 0.041500 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.040223 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | -0.047546 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.045777 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | 34622 | 0.027536 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | 35149 | -0.026628 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | 35947 | -0.018190 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | 36484 | -0.015114 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | 32811 | 0.021864 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | 33067 | -0.040874 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | 33324 | -0.038656 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | 33582 | 0.049170 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | 34362 | 0.044879 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | 34624 | -0.030805 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | 35151 | 0.027742 |
| 3 1 3 1 | 13 3 1 4 | 268 171 | 35949 | 0.018992 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | 36486 | 0.016158 |
| 3 1 3 1 | 2 6 1 4 | 257 174 | 33070 | 0.017614 |
| 3 1 3 1 | 3 6 1 4 | 258 174 | 33327 | 0.015312 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | 33585 | -0.021657 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | 34365 | -0.017631 |
| 3 1 3 1 | 8 6 1 4 | 263 174 | 34627 | 0.014592 |
| 3 1 3 1 | 10 6 1 4 | 265 174 | 35154 | -0.011805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.191877
Printed all double excitations greater than 0.011284
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= 0.388412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269304 7.328138
2 0.353116 9.608765
3 0.388419 10.569405
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.776813106668683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8692 %
Double Excitation Contribution : 8.1308 %
||T1||/||T2|| : 3.3614
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 | | 0.720575 |
| 1 1 | 3 4 | 171 | | 0.523445 |
| 1 1 | 6 4 | 174 | | -0.217859 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.057289 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | -0.057256 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | -0.057256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9222
Printed all single excitations greater than 0.191697
Printed all double excitations greater than 0.057029
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1412 %
Double Excitation Contribution : 7.8588 %
||T1||/||T2|| : 3.4241
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 | | 0.796258 |
| 1 1 | 4 4 | 172 | | -0.399468 |
| 1 1 | 7 4 | 175 | | -0.196772 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.065850 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.064972 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | 26048 | -0.056937 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | -0.057680 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | 33581 | -0.056937 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | -0.057680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9241
Printed all single excitations greater than 0.191980
Printed all double excitations greater than 0.056067
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0497 %
Double Excitation Contribution : 7.9503 %
||T1||/||T2|| : 3.4027
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 | | 0.616731 |
| 1 1 | 3 4 | 171 | | -0.645054 |
| 1 1 | 6 4 | 174 | | 0.275199 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 8 4 3 | 169 120 | 14316 | -0.016773 |
| 1 1 1 1 | 3 8 4 3 | 171 120 | 14655 | 0.017573 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | 14322 | -0.018623 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | 14661 | 0.019534 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | 14332 | -0.014017 |
| 1 1 1 1 | 3 24 4 3 | 171 136 | 14671 | 0.014427 |
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.017179 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | 0.017233 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | 15220 | -0.021951 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.044796 |
| 1 1 1 1 | 9 1 4 4 | 177 169 | 15745 | 0.014189 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.050313 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | 17005 | 0.036279 |
| 1 1 1 1 | 21 1 4 4 | 189 169 | 17935 | -0.024536 |
| 1 1 1 1 | 24 1 4 4 | 192 169 | 18505 | -0.014447 |
| 1 1 1 1 | 30 1 4 4 | 198 169 | 19672 | -0.018363 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | -0.016102 |
| 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | 0.016761 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.051179 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | 16461 | 0.050755 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | 17007 | -0.035903 |
| 1 1 1 1 | 21 3 4 4 | 189 171 | 17937 | 0.026307 |
| 1 1 1 1 | 24 3 4 4 | 192 171 | 18507 | 0.013970 |
| 1 1 1 1 | 26 3 4 4 | 194 171 | 18892 | 0.011693 |
| 1 1 1 1 | 30 3 4 4 | 198 171 | 19674 | 0.018941 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | 15399 | -0.016239 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | 16464 | -0.020433 |
| 1 1 1 1 | 16 6 4 4 | 184 174 | 17010 | 0.014510 |
| 1 1 1 1 | 21 6 4 4 | 189 174 | 17940 | -0.011525 |
| 1 1 1 1 | 13 7 4 4 | 181 175 | 16465 | 0.011846 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | 25369 | -0.023166 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | 25594 | 0.041463 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.040191 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | -0.047515 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.045756 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | 26965 | 0.027526 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | 27430 | -0.026623 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | 28135 | -0.018188 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | 28610 | -0.015113 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | 25371 | 0.021843 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | 25596 | -0.040840 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | 25822 | -0.038627 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | 26049 | 0.049141 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | 26736 | 0.044859 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | 26967 | -0.030795 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | 27432 | 0.027738 |
| 2 1 2 1 | 13 3 1 4 | 237 171 | 28137 | 0.018990 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | 28612 | 0.016158 |
| 2 1 2 1 | 2 6 1 4 | 226 174 | 25599 | 0.017602 |
| 2 1 2 1 | 3 6 1 4 | 227 174 | 25825 | 0.015303 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | 26052 | -0.021646 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | 26739 | -0.017624 |
| 2 1 2 1 | 8 6 1 4 | 232 174 | 26970 | 0.014587 |
| 2 1 2 1 | 10 6 1 4 | 234 174 | 27435 | -0.011802 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | 32809 | -0.023166 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | 33065 | 0.041463 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.040190 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | -0.047515 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.045756 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | 34622 | 0.027526 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | 35149 | -0.026623 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | 35947 | -0.018188 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | 36484 | -0.015113 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | 32811 | 0.021843 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | 33067 | -0.040841 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | 33324 | -0.038627 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | 33582 | 0.049141 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | 34362 | 0.044859 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | 34624 | -0.030795 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | 35151 | 0.027738 |
| 3 1 3 1 | 13 3 1 4 | 268 171 | 35949 | 0.018990 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | 36486 | 0.016158 |
| 3 1 3 1 | 2 6 1 4 | 257 174 | 33070 | 0.017602 |
| 3 1 3 1 | 3 6 1 4 | 258 174 | 33327 | 0.015303 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | 33585 | -0.021646 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | 34365 | -0.017624 |
| 3 1 3 1 | 8 6 1 4 | 263 174 | 34627 | 0.014587 |
| 3 1 3 1 | 10 6 1 4 | 265 174 | 35154 | -0.011802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.191885
Printed all double excitations greater than 0.011278
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= 0.353116
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269335 7.328979
2 0.353137 9.609343
Converged root to diff. -0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.812094727388697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9652 %
Double Excitation Contribution : 8.0348 %
||T1||/||T2|| : 3.3832
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 | | 0.720964 |
| 1 1 | 3 4 | 171 | | 0.523652 |
| 1 1 | 6 4 | 174 | | -0.217904 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | -0.056762 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | -0.056762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9208
Printed all single excitations greater than 0.191797
Printed all double excitations greater than 0.056691
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2282 %
Double Excitation Contribution : 7.7718 %
||T1||/||T2|| : 3.4448
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 | | 0.796638 |
| 1 1 | 4 4 | 172 | | -0.399579 |
| 1 1 | 7 4 | 175 | | -0.196836 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.065235 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.064639 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | 26048 | -0.056452 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | -0.057388 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | 33581 | -0.056452 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | -0.057388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9244
Printed all single excitations greater than 0.192071
Printed all double excitations greater than 0.055756
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.269335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269416 7.331178
Converged root to diff. -0.000081 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.895815751299693
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1729 %
Double Excitation Contribution : 7.8271 %
||T1||/||T2|| : 3.4316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.721684 |
| 1 1 | 3 4 | 171 | | 0.524193 |
| 1 1 | 6 4 | 174 | | -0.218167 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 4 4 3 | 169 116 | 14312 | -0.012316 |
| 1 1 1 1 | 1 7 4 3 | 169 119 | 14315 | -0.011206 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | 14316 | -0.019653 |
| 1 1 1 1 | 3 8 4 3 | 171 120 | 14655 | -0.014267 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | 14322 | -0.021918 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | 14661 | -0.015955 |
| 1 1 1 1 | 1 15 4 3 | 169 127 | 14323 | -0.011851 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | 14332 | -0.015963 |
| 1 1 1 1 | 3 24 4 3 | 171 136 | 14671 | -0.011393 |
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.019275 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | 0.020733 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | -0.032928 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.055338 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.055700 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | 17005 | 0.039090 |
| 1 1 1 1 | 21 1 4 4 | 189 169 | 17935 | -0.029685 |
| 1 1 1 1 | 24 1 4 4 | 192 169 | 18505 | -0.014995 |
| 1 1 1 1 | 25 1 4 4 | 193 169 | 18697 | -0.011773 |
| 1 1 1 1 | 26 1 4 4 | 194 169 | 18890 | -0.013706 |
| 1 1 1 1 | 30 1 4 4 | 198 169 | 19672 | -0.020899 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.015032 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.013284 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.011274 |
| 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | -0.013914 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.039712 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | 16461 | -0.039384 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | 17007 | 0.027272 |
| 1 1 1 1 | 21 3 4 4 | 189 171 | 17937 | -0.021978 |
| 1 1 1 1 | 30 3 4 4 | 198 171 | 19674 | -0.014895 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | 15399 | 0.011316 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | 16464 | 0.015046 |
| 1 1 1 1 | 13 7 4 4 | 181 175 | 16465 | -0.011297 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | 25369 | -0.024269 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | 25594 | 0.045626 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.041972 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | -0.055679 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.048715 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | 26965 | 0.035806 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | 27430 | -0.030930 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | 28135 | -0.021182 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | 28610 | -0.018206 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | 29330 | -0.011823 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | 25371 | -0.017038 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | 25596 | 0.032630 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | 25822 | 0.028981 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | 26049 | -0.040868 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | 26736 | -0.033676 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | 26967 | 0.027545 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | 27432 | -0.022399 |
| 2 1 2 1 | 13 3 1 4 | 237 171 | 28137 | -0.015335 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | 28612 | -0.013426 |
| 2 1 2 1 | 2 6 1 4 | 226 174 | 25599 | -0.013926 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | 26052 | 0.018274 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | 26739 | 0.012567 |
| 2 1 2 1 | 8 6 1 4 | 232 174 | 26970 | -0.013639 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | 32809 | -0.024269 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | 33065 | 0.045626 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.041972 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | -0.055679 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.048715 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | 34622 | 0.035806 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | 35149 | -0.030930 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | 35947 | -0.021182 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | 36484 | -0.018206 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | 37297 | -0.011823 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | 32811 | -0.017038 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | 33067 | 0.032630 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | 33324 | 0.028981 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | 33582 | -0.040868 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | 34362 | -0.033676 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | 34624 | 0.027545 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | 35151 | -0.022399 |
| 3 1 3 1 | 13 3 1 4 | 268 171 | 35949 | -0.015335 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | 36486 | -0.013426 |
| 3 1 3 1 | 2 6 1 4 | 257 174 | 33070 | -0.013926 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | 33585 | 0.018274 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | 34365 | 0.012567 |
| 3 1 3 1 | 8 6 1 4 | 263 174 | 34627 | -0.013639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.192013
Printed all double excitations greater than 0.011191
--------------------------
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= 0.386936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2668995129 7.2627051903
2 0.3493024034 9.5050019031
3 0.3871458994 10.5347758142
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.898332093883752
@@ 1 2 -106.815929203404821
@@ 1 3 -106.778085707348097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9593 %
Double Excitation Contribution (+/-): 1.0060 % / 2.0346 %
||T1||/||T2|| : 5.6469
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 | | 0.731186 |
| 1 1 | 3 4 | 171 | | 0.538011 |
| 1 1 | 6 4 | 174 | | -0.219320 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | 0.007002 |
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.007890 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009842 |
| 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | 0.007130 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.011043 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | 0.008089 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.008022 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.007322 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.010237 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.024932 |
| 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | 0.007535 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.028168 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.020014 |
| 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | -0.014958 |
| 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | -0.007740 |
| 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | -0.010548 |
| 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | -0.007784 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.016961 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.019919 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.014086 |
| 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | -0.011121 |
| 1 1 1 1 | 30 3 4 4 | 198 171 | (-) 19674 | -0.007612 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | 0.008522 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | 0.007697 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.011418 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.013104 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.021087 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.024468 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.019579 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.022010 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | -0.025180 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | -0.029367 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.021434 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.025131 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.015750 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.018587 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.013220 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.015811 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.008766 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.010790 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.007110 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.009242 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | -0.007711 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.009395 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.014570 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.017855 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.013300 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.015387 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.018151 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.021915 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.014625 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.017588 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.012200 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.014495 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.009591 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.011602 |
| 2 1 2 1 | 13 3 1 4 | 237 171 | (-) 28137 | -0.007917 |
| 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | -0.007358 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | 0.007351 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.009555 |
| 2 1 2 1 | 8 6 1 4 | 232 174 | (-) 26970 | -0.007044 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.011418 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.013104 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.021087 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.024468 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.019579 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.022010 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | -0.025180 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | -0.029367 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.021434 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.025131 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.015750 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.018587 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.013220 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.015811 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.008766 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.010790 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.007110 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.009242 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | -0.007711 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.009395 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.014570 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.017855 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.013300 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.015387 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.018151 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.021915 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.014625 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.017588 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.012200 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.014495 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.009591 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.011602 |
| 3 1 3 1 | 13 3 1 4 | 268 171 | (-) 35949 | -0.007917 |
| 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | -0.007358 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | 0.007351 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.009555 |
| 3 1 3 1 | 8 6 1 4 | 263 174 | (-) 34627 | -0.007044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.196936
Printed all double excitations greater than 0.006975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0782 %
Double Excitation Contribution (+/-): 0.9930 % / 1.9288 %
||T1||/||T2|| : 5.7642
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 | | 0.789983 |
| 1 1 | 4 4 | 172 | | -0.414950 |
| 1 1 | 7 4 | 175 | | -0.239227 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 4 3 | 176 114 | (+) 15514 | 0.007226 |
| 1 1 1 1 | 14 2 4 3 | 182 114 | (+) 16585 | 0.008351 |
| 1 1 1 1 | 2 8 4 3 | 170 120 | (-) 14485 | 0.010437 |
| 1 1 1 1 | 2 14 4 3 | 170 126 | (-) 14491 | 0.011747 |
| 1 1 1 1 | 2 24 4 3 | 170 136 | (-) 14501 | 0.008996 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.012005 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.007937 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.011565 |
| 1 1 1 1 | 6 2 4 4 | 174 170 | (-) 15221 | -0.007109 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.027001 |
| 1 1 1 1 | 9 2 4 4 | 177 170 | (-) 15746 | 0.007550 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | -0.031180 |
| 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | 0.023096 |
| 1 1 1 1 | 21 2 4 4 | 189 170 | (-) 17936 | -0.015499 |
| 1 1 1 1 | 24 2 4 4 | 192 170 | (-) 18506 | -0.009226 |
| 1 1 1 1 | 30 2 4 4 | 198 170 | (-) 19673 | -0.012005 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.007814 |
| 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.013060 |
| 1 1 1 1 | 13 4 4 4 | 181 172 | (-) 16462 | 0.015435 |
| 1 1 1 1 | 16 4 4 4 | 184 172 | (-) 17008 | -0.011406 |
| 1 1 1 1 | 21 4 4 4 | 189 172 | (-) 17938 | 0.008124 |
| 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | 0.007687 |
| 1 1 1 1 | 16 7 4 4 | 184 175 | (-) 17011 | -0.007195 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | -0.006931 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (+) 25370 | -0.012508 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | -0.013368 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | 0.022358 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.024233 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.021887 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.024421 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | -0.024930 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | -0.028138 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | -0.024865 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.028617 |
| 2 1 2 1 | 8 2 1 4 | 232 170 | (+) 26966 | 0.013693 |
| 2 1 2 1 | 8 2 1 4 | 232 170 | (-) 26966 | 0.016471 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | (+) 27431 | -0.014120 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | (-) 27431 | -0.016778 |
| 2 1 2 1 | 13 2 1 4 | 237 170 | (+) 28136 | -0.009399 |
| 2 1 2 1 | 13 2 1 4 | 237 170 | (-) 28136 | -0.011504 |
| 2 1 2 1 | 15 2 1 4 | 239 170 | (+) 28611 | -0.007248 |
| 2 1 2 1 | 15 2 1 4 | 239 170 | (-) 28611 | -0.009555 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | -0.011172 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | -0.012302 |
| 2 1 2 1 | 3 4 1 4 | 227 172 | (+) 25823 | -0.009512 |
| 2 1 2 1 | 3 4 1 4 | 227 172 | (-) 25823 | -0.012151 |
| 2 1 2 1 | 4 4 1 4 | 228 172 | (+) 26050 | 0.012962 |
| 2 1 2 1 | 4 4 1 4 | 228 172 | (-) 26050 | 0.014621 |
| 2 1 2 1 | 7 4 1 4 | 231 172 | (+) 26737 | 0.011700 |
| 2 1 2 1 | 7 4 1 4 | 231 172 | (-) 26737 | 0.014358 |
| 2 1 2 1 | 8 4 1 4 | 232 172 | (+) 26968 | -0.007555 |
| 2 1 2 1 | 8 4 1 4 | 232 172 | (-) 26968 | -0.008934 |
| 2 1 2 1 | 10 4 1 4 | 234 172 | (+) 27433 | 0.007178 |
| 2 1 2 1 | 10 4 1 4 | 234 172 | (-) 27433 | 0.008677 |
| 2 1 2 1 | 7 7 1 4 | 231 175 | (-) 26740 | 0.008331 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | -0.006931 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (+) 32810 | -0.012508 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | -0.013368 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | 0.022358 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.024233 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.021887 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.024421 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | -0.024930 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | -0.028138 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | -0.024865 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.028617 |
| 3 1 3 1 | 8 2 1 4 | 263 170 | (+) 34623 | 0.013693 |
| 3 1 3 1 | 8 2 1 4 | 263 170 | (-) 34623 | 0.016471 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | (+) 35150 | -0.014120 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | (-) 35150 | -0.016778 |
| 3 1 3 1 | 13 2 1 4 | 268 170 | (+) 35948 | -0.009399 |
| 3 1 3 1 | 13 2 1 4 | 268 170 | (-) 35948 | -0.011504 |
| 3 1 3 1 | 15 2 1 4 | 270 170 | (+) 36485 | -0.007248 |
| 3 1 3 1 | 15 2 1 4 | 270 170 | (-) 36485 | -0.009555 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | -0.011172 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | -0.012302 |
| 3 1 3 1 | 3 4 1 4 | 258 172 | (+) 33325 | -0.009512 |
| 3 1 3 1 | 3 4 1 4 | 258 172 | (-) 33325 | -0.012151 |
| 3 1 3 1 | 4 4 1 4 | 259 172 | (+) 33583 | 0.012962 |
| 3 1 3 1 | 4 4 1 4 | 259 172 | (-) 33583 | 0.014621 |
| 3 1 3 1 | 7 4 1 4 | 262 172 | (+) 34363 | 0.011700 |
| 3 1 3 1 | 7 4 1 4 | 262 172 | (-) 34363 | 0.014358 |
| 3 1 3 1 | 8 4 1 4 | 263 172 | (+) 34625 | -0.007555 |
| 3 1 3 1 | 8 4 1 4 | 263 172 | (-) 34625 | -0.008934 |
| 3 1 3 1 | 10 4 1 4 | 265 172 | (+) 35152 | 0.007178 |
| 3 1 3 1 | 10 4 1 4 | 265 172 | (-) 35152 | 0.008677 |
| 3 1 3 1 | 7 7 1 4 | 262 175 | (-) 34366 | 0.008331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.197057
Printed all double excitations greater than 0.006837
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1526 %
Double Excitation Contribution (+/-): 1.0096 % / 1.8378 %
||T1||/||T2|| : 5.8412
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 | | -0.534794 |
| 1 1 | 3 4 | 171 | | 0.527842 |
| 1 1 | 6 4 | 174 | | -0.244278 |
| 2 2 | 1 1 | 225 | | -0.282296 |
| 2 2 | 2 1 | 226 | | 0.225977 |
| 3 3 | 1 1 | 256 | | -0.282335 |
| 3 3 | 2 1 | 257 | | 0.226018 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.007340 |
| 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | 0.007089 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.008111 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | 0.007944 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | -0.007412 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.014144 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.022554 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.022035 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.015600 |
| 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | 0.010774 |
| 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | 0.007904 |
| 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | -0.008686 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.017852 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.020468 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.014760 |
| 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | -0.010606 |
| 1 1 1 1 | 30 3 4 4 | 198 171 | (-) 19674 | -0.007802 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | 0.009442 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | 0.008992 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | 0.012166 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | -0.019278 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | -0.015186 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.016893 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.016468 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.020087 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.019459 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.017659 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.019591 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.010827 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.011749 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.010023 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.011505 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.007855 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.012280 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.012702 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.019459 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.013606 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.016618 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.016243 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.021297 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.015732 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.018510 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.010102 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.012839 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.009347 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.011367 |
| 2 1 2 1 | 13 3 1 4 | 237 171 | (-) 28137 | -0.007798 |
| 2 1 2 1 | 2 6 1 4 | 226 174 | (+) 25599 | -0.007966 |
| 2 1 2 1 | 3 6 1 4 | 227 174 | (+) 25825 | -0.006799 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | 0.008085 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.009245 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | (+) 26739 | 0.006827 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | 0.007600 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.010673 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.010080 |
| 2 1 2 1 | 4 7 1 4 | 228 175 | (-) 26053 | -0.006911 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | 0.007623 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | -0.008661 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | 0.012166 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | -0.019278 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | -0.015186 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.016893 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.016468 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.020087 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.019458 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.017659 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.019591 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.010827 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.011749 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.010023 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.011505 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.007855 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.012280 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.012702 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.019460 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.013606 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.016618 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.016243 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.021297 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.015732 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.018510 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.010102 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.012839 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.009347 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.011367 |
| 3 1 3 1 | 13 3 1 4 | 268 171 | (-) 35949 | -0.007798 |
| 3 1 3 1 | 2 6 1 4 | 257 174 | (+) 33070 | -0.007967 |
| 3 1 3 1 | 3 6 1 4 | 258 174 | (+) 33327 | -0.006799 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | 0.008085 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.009245 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | (+) 34365 | 0.006827 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | 0.007600 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.010675 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | 0.010081 |
| 3 1 3 1 | 4 7 1 4 | 259 175 | (-) 33586 | -0.006911 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | 0.007624 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.008662 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.007488 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.009879 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.010485 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | -0.007002 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.006956 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.007516 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | 0.008364 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.010682 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.008400 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.009901 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.008460 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.008267 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.008817 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.010683 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | 0.011616 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.007236 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.009274 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.008401 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.007237 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.009902 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.008462 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.009275 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.008268 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.008818 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.007489 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.009881 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.010487 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | -0.007003 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.006957 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.007517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.197132
Printed all double excitations greater than 0.006750
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= 0.387146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266902 7.262770
2 0.349305 9.505064
3 0.387148 10.534835
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.778083529440551
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9593 %
Double Excitation Contribution (+/-): 1.0060 % / 2.0346 %
||T1||/||T2|| : 5.6469
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 | | 0.731185 |
| 1 1 | 3 4 | 171 | | 0.538011 |
| 1 1 | 6 4 | 174 | | -0.219320 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | 0.007002 |
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.007890 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009842 |
| 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | 0.007130 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.011043 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | 0.008089 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.008022 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.007322 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.010237 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.024932 |
| 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | 0.007535 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.028168 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.020014 |
| 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | -0.014958 |
| 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | -0.007740 |
| 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | -0.010548 |
| 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | -0.007784 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.016961 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.019919 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.014086 |
| 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | -0.011121 |
| 1 1 1 1 | 30 3 4 4 | 198 171 | (-) 19674 | -0.007612 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | 0.008522 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | 0.007697 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.011418 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.013104 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.021087 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.024468 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.019579 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.022010 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | -0.025180 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | -0.029367 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.021434 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.025131 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.015750 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.018587 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.013219 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.015811 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.008766 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.010790 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.007110 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.009242 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | -0.007711 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.009395 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.014570 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.017855 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.013300 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.015387 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.018151 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.021915 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.014625 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.017588 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.012200 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.014495 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.009591 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.011602 |
| 2 1 2 1 | 13 3 1 4 | 237 171 | (-) 28137 | -0.007917 |
| 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | -0.007358 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | 0.007351 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.009555 |
| 2 1 2 1 | 8 6 1 4 | 232 174 | (-) 26970 | -0.007044 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.011418 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.013104 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.021087 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.024468 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.019579 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.022010 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | -0.025180 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | -0.029367 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.021434 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.025131 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.015750 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.018587 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.013219 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.015811 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.008766 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.010790 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.007110 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.009242 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | -0.007711 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.009395 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.014570 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.017855 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.013300 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.015387 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.018151 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.021915 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.014625 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.017588 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.012200 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.014495 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.009591 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.011602 |
| 3 1 3 1 | 13 3 1 4 | 268 171 | (-) 35949 | -0.007917 |
| 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | -0.007358 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | 0.007351 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.009555 |
| 3 1 3 1 | 8 6 1 4 | 263 174 | (-) 34627 | -0.007044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.196936
Printed all double excitations greater than 0.006975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0782 %
Double Excitation Contribution (+/-): 0.9930 % / 1.9288 %
||T1||/||T2|| : 5.7642
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 | | 0.789983 |
| 1 1 | 4 4 | 172 | | -0.414950 |
| 1 1 | 7 4 | 175 | | -0.239227 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 4 3 | 176 114 | (+) 15514 | 0.007226 |
| 1 1 1 1 | 14 2 4 3 | 182 114 | (+) 16585 | 0.008351 |
| 1 1 1 1 | 2 8 4 3 | 170 120 | (-) 14485 | 0.010437 |
| 1 1 1 1 | 2 14 4 3 | 170 126 | (-) 14491 | 0.011747 |
| 1 1 1 1 | 2 24 4 3 | 170 136 | (-) 14501 | 0.008996 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.012005 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.007937 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.011565 |
| 1 1 1 1 | 6 2 4 4 | 174 170 | (-) 15221 | -0.007109 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.027001 |
| 1 1 1 1 | 9 2 4 4 | 177 170 | (-) 15746 | 0.007550 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | -0.031180 |
| 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | 0.023096 |
| 1 1 1 1 | 21 2 4 4 | 189 170 | (-) 17936 | -0.015499 |
| 1 1 1 1 | 24 2 4 4 | 192 170 | (-) 18506 | -0.009226 |
| 1 1 1 1 | 30 2 4 4 | 198 170 | (-) 19673 | -0.012005 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.007814 |
| 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.013060 |
| 1 1 1 1 | 13 4 4 4 | 181 172 | (-) 16462 | 0.015435 |
| 1 1 1 1 | 16 4 4 4 | 184 172 | (-) 17008 | -0.011406 |
| 1 1 1 1 | 21 4 4 4 | 189 172 | (-) 17938 | 0.008124 |
| 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | 0.007687 |
| 1 1 1 1 | 16 7 4 4 | 184 175 | (-) 17011 | -0.007195 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | -0.006931 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (+) 25370 | -0.012508 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | -0.013368 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | 0.022358 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.024233 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.021887 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.024421 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | -0.024930 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | -0.028138 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | -0.024865 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.028617 |
| 2 1 2 1 | 8 2 1 4 | 232 170 | (+) 26966 | 0.013693 |
| 2 1 2 1 | 8 2 1 4 | 232 170 | (-) 26966 | 0.016471 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | (+) 27431 | -0.014120 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | (-) 27431 | -0.016778 |
| 2 1 2 1 | 13 2 1 4 | 237 170 | (+) 28136 | -0.009399 |
| 2 1 2 1 | 13 2 1 4 | 237 170 | (-) 28136 | -0.011504 |
| 2 1 2 1 | 15 2 1 4 | 239 170 | (+) 28611 | -0.007248 |
| 2 1 2 1 | 15 2 1 4 | 239 170 | (-) 28611 | -0.009555 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | -0.011172 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | -0.012302 |
| 2 1 2 1 | 3 4 1 4 | 227 172 | (+) 25823 | -0.009512 |
| 2 1 2 1 | 3 4 1 4 | 227 172 | (-) 25823 | -0.012151 |
| 2 1 2 1 | 4 4 1 4 | 228 172 | (+) 26050 | 0.012962 |
| 2 1 2 1 | 4 4 1 4 | 228 172 | (-) 26050 | 0.014621 |
| 2 1 2 1 | 7 4 1 4 | 231 172 | (+) 26737 | 0.011700 |
| 2 1 2 1 | 7 4 1 4 | 231 172 | (-) 26737 | 0.014358 |
| 2 1 2 1 | 8 4 1 4 | 232 172 | (+) 26968 | -0.007555 |
| 2 1 2 1 | 8 4 1 4 | 232 172 | (-) 26968 | -0.008934 |
| 2 1 2 1 | 10 4 1 4 | 234 172 | (+) 27433 | 0.007178 |
| 2 1 2 1 | 10 4 1 4 | 234 172 | (-) 27433 | 0.008677 |
| 2 1 2 1 | 7 7 1 4 | 231 175 | (-) 26740 | 0.008331 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | -0.006932 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (+) 32810 | -0.012508 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | -0.013368 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | 0.022358 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.024233 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.021887 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.024421 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | -0.024930 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | -0.028138 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | -0.024865 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.028617 |
| 3 1 3 1 | 8 2 1 4 | 263 170 | (+) 34623 | 0.013693 |
| 3 1 3 1 | 8 2 1 4 | 263 170 | (-) 34623 | 0.016471 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | (+) 35150 | -0.014120 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | (-) 35150 | -0.016778 |
| 3 1 3 1 | 13 2 1 4 | 268 170 | (+) 35948 | -0.009399 |
| 3 1 3 1 | 13 2 1 4 | 268 170 | (-) 35948 | -0.011504 |
| 3 1 3 1 | 15 2 1 4 | 270 170 | (+) 36485 | -0.007248 |
| 3 1 3 1 | 15 2 1 4 | 270 170 | (-) 36485 | -0.009555 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | -0.011172 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | -0.012302 |
| 3 1 3 1 | 3 4 1 4 | 258 172 | (+) 33325 | -0.009512 |
| 3 1 3 1 | 3 4 1 4 | 258 172 | (-) 33325 | -0.012151 |
| 3 1 3 1 | 4 4 1 4 | 259 172 | (+) 33583 | 0.012962 |
| 3 1 3 1 | 4 4 1 4 | 259 172 | (-) 33583 | 0.014621 |
| 3 1 3 1 | 7 4 1 4 | 262 172 | (+) 34363 | 0.011700 |
| 3 1 3 1 | 7 4 1 4 | 262 172 | (-) 34363 | 0.014358 |
| 3 1 3 1 | 8 4 1 4 | 263 172 | (+) 34625 | -0.007555 |
| 3 1 3 1 | 8 4 1 4 | 263 172 | (-) 34625 | -0.008934 |
| 3 1 3 1 | 10 4 1 4 | 265 172 | (+) 35152 | 0.007178 |
| 3 1 3 1 | 10 4 1 4 | 265 172 | (-) 35152 | 0.008677 |
| 3 1 3 1 | 7 7 1 4 | 262 175 | (-) 34366 | 0.008331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.197057
Printed all double excitations greater than 0.006837
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1526 %
Double Excitation Contribution (+/-): 1.0096 % / 1.8378 %
||T1||/||T2|| : 5.8412
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 | | -0.534795 |
| 1 1 | 3 4 | 171 | | 0.527841 |
| 1 1 | 6 4 | 174 | | -0.244277 |
| 2 2 | 1 1 | 225 | | -0.282296 |
| 2 2 | 2 1 | 226 | | 0.225977 |
| 3 3 | 1 1 | 256 | | -0.282335 |
| 3 3 | 2 1 | 257 | | 0.226018 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.007340 |
| 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | 0.007089 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.008111 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | 0.007944 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | -0.007412 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.014144 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.022554 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.022035 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.015600 |
| 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | 0.010774 |
| 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | 0.007904 |
| 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | -0.008686 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.017852 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.020467 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.014760 |
| 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | -0.010606 |
| 1 1 1 1 | 30 3 4 4 | 198 171 | (-) 19674 | -0.007802 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | 0.009442 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | 0.008992 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | 0.012166 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | -0.019278 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | -0.015186 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.016893 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.016468 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.020087 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.019459 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.017659 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.019591 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.010827 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.011749 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.010023 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.011505 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.007855 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.012280 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.012702 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.019459 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.013606 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.016618 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.016243 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.021297 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.015732 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.018510 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.010102 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.012839 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.009347 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.011367 |
| 2 1 2 1 | 13 3 1 4 | 237 171 | (-) 28137 | -0.007798 |
| 2 1 2 1 | 2 6 1 4 | 226 174 | (+) 25599 | -0.007966 |
| 2 1 2 1 | 3 6 1 4 | 227 174 | (+) 25825 | -0.006799 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | 0.008085 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.009245 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | (+) 26739 | 0.006827 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | 0.007600 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.010673 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.010080 |
| 2 1 2 1 | 4 7 1 4 | 228 175 | (-) 26053 | -0.006911 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | 0.007623 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | -0.008661 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | 0.012166 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | -0.019278 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | -0.015186 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.016893 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.016468 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.020087 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.019458 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.017659 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.019591 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.010827 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.011749 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.010023 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.011505 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.007855 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.012280 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.012702 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.019460 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.013606 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.016618 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.016243 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.021297 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.015732 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.018510 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.010102 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.012839 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.009347 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.011367 |
| 3 1 3 1 | 13 3 1 4 | 268 171 | (-) 35949 | -0.007798 |
| 3 1 3 1 | 2 6 1 4 | 257 174 | (+) 33070 | -0.007967 |
| 3 1 3 1 | 3 6 1 4 | 258 174 | (+) 33327 | -0.006799 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | 0.008085 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.009245 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | (+) 34365 | 0.006827 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | 0.007600 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.010675 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | 0.010081 |
| 3 1 3 1 | 4 7 1 4 | 259 175 | (-) 33586 | -0.006911 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | 0.007624 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.008662 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.007488 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.009879 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.010485 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | -0.007002 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.006956 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.007516 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | 0.008364 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.010682 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.008400 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.009901 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.008460 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.008267 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.008817 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.010683 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | 0.011616 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.007236 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.009274 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.008401 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.007237 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.009902 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.008462 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.009275 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.008268 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.008818 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.007489 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.009881 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.010487 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | -0.007003 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.006957 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.007517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.197132
Printed all double excitations greater than 0.006750
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= 0.349305
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266910 7.262980
2 0.349300 9.504944
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 -106.815931315981231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0016 %
Double Excitation Contribution (+/-): 0.9893 % / 2.0091 %
||T1||/||T2|| : 5.6878
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 | | 0.731325 |
| 1 1 | 3 4 | 171 | | 0.538080 |
| 1 1 | 6 4 | 174 | | -0.219281 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | 0.006974 |
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.007876 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009811 |
| 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | 0.007109 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.011026 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | 0.008077 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.008026 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.007206 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.010115 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.024646 |
| 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | 0.007478 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.027991 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.019951 |
| 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | -0.014928 |
| 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | -0.007733 |
| 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | -0.010560 |
| 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | -0.007692 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.016775 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.019798 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.014043 |
| 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | -0.011099 |
| 1 1 1 1 | 30 3 4 4 | 198 171 | (-) 19674 | -0.007620 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | 0.008430 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | 0.007649 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.011220 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.012911 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.020773 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.024158 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.019328 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.021766 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | -0.024909 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | -0.029096 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.021285 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.024982 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.015650 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.018485 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.013187 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.015777 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.008756 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.010779 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.007111 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.009240 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | -0.007581 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.009264 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.014362 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.017645 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.013135 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.015224 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.017968 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.021731 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.014527 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.017490 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.012128 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.014422 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.009568 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.011578 |
| 2 1 2 1 | 13 3 1 4 | 237 171 | (-) 28137 | -0.007909 |
| 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | -0.007276 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | 0.007279 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.009483 |
| 2 1 2 1 | 8 6 1 4 | 232 174 | (-) 26970 | -0.007013 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.011220 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.012911 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.020773 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.024158 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.019328 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.021766 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | -0.024909 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | -0.029096 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.021285 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.024982 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.015650 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.018485 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.013187 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.015777 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.008756 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.010779 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.007111 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.009240 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | -0.007581 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.009264 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.014362 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.017645 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.013135 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.015224 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.017968 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.021731 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.014527 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.017490 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.012128 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.014422 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.009568 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.011578 |
| 3 1 3 1 | 13 3 1 4 | 268 171 | (-) 35949 | -0.007909 |
| 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | -0.007276 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | 0.007279 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.009483 |
| 3 1 3 1 | 8 6 1 4 | 263 174 | (-) 34627 | -0.007013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.196979
Printed all double excitations greater than 0.006926
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1172 %
Double Excitation Contribution (+/-): 0.9772 % / 1.9056 %
||T1||/||T2|| : 5.8042
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 | | 0.790095 |
| 1 1 | 4 4 | 172 | | -0.414948 |
| 1 1 | 7 4 | 175 | | -0.239224 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 4 3 | 176 114 | (+) 15514 | 0.007199 |
| 1 1 1 1 | 14 2 4 3 | 182 114 | (+) 16585 | 0.008337 |
| 1 1 1 1 | 2 8 4 3 | 170 120 | (-) 14485 | 0.010405 |
| 1 1 1 1 | 2 14 4 3 | 170 126 | (-) 14491 | 0.011729 |
| 1 1 1 1 | 2 24 4 3 | 170 136 | (-) 14501 | 0.008999 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.011805 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.007842 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.011385 |
| 1 1 1 1 | 6 2 4 4 | 174 170 | (-) 15221 | -0.007056 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.026718 |
| 1 1 1 1 | 9 2 4 4 | 177 170 | (-) 15746 | 0.007511 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | -0.030999 |
| 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | 0.023030 |
| 1 1 1 1 | 21 2 4 4 | 189 170 | (-) 17936 | -0.015469 |
| 1 1 1 1 | 24 2 4 4 | 192 170 | (-) 18506 | -0.009218 |
| 1 1 1 1 | 30 2 4 4 | 198 170 | (-) 19673 | -0.012017 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.007725 |
| 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.012926 |
| 1 1 1 1 | 13 4 4 4 | 181 172 | (-) 16462 | 0.015351 |
| 1 1 1 1 | 16 4 4 4 | 184 172 | (-) 17008 | -0.011375 |
| 1 1 1 1 | 21 4 4 4 | 189 172 | (-) 17938 | 0.008109 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | 0.006806 |
| 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | 0.007655 |
| 1 1 1 1 | 16 7 4 4 | 184 175 | (-) 17011 | -0.007180 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | -0.006872 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (+) 25370 | -0.012307 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | -0.013180 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | 0.022043 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.023932 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.021630 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.024174 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | -0.024666 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | -0.027878 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | -0.024705 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.028457 |
| 2 1 2 1 | 8 2 1 4 | 232 170 | (+) 26966 | 0.013605 |
| 2 1 2 1 | 8 2 1 4 | 232 170 | (-) 26966 | 0.016382 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | (+) 27431 | -0.014086 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | (-) 27431 | -0.016744 |
| 2 1 2 1 | 13 2 1 4 | 237 170 | (+) 28136 | -0.009388 |
| 2 1 2 1 | 13 2 1 4 | 237 170 | (-) 28136 | -0.011492 |
| 2 1 2 1 | 15 2 1 4 | 239 170 | (+) 28611 | -0.007248 |
| 2 1 2 1 | 15 2 1 4 | 239 170 | (-) 28611 | -0.009553 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | -0.011030 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | -0.012166 |
| 2 1 2 1 | 3 4 1 4 | 227 172 | (+) 25823 | -0.009398 |
| 2 1 2 1 | 3 4 1 4 | 227 172 | (-) 25823 | -0.012036 |
| 2 1 2 1 | 4 4 1 4 | 228 172 | (+) 26050 | 0.012841 |
| 2 1 2 1 | 4 4 1 4 | 228 172 | (-) 26050 | 0.014502 |
| 2 1 2 1 | 7 4 1 4 | 231 172 | (+) 26737 | 0.011629 |
| 2 1 2 1 | 7 4 1 4 | 231 172 | (-) 26737 | 0.014285 |
| 2 1 2 1 | 8 4 1 4 | 232 172 | (+) 26968 | -0.007512 |
| 2 1 2 1 | 8 4 1 4 | 232 172 | (-) 26968 | -0.008890 |
| 2 1 2 1 | 10 4 1 4 | 234 172 | (+) 27433 | 0.007161 |
| 2 1 2 1 | 10 4 1 4 | 234 172 | (-) 27433 | 0.008659 |
| 2 1 2 1 | 7 7 1 4 | 231 175 | (+) 26740 | 0.006801 |
| 2 1 2 1 | 7 7 1 4 | 231 175 | (-) 26740 | 0.008300 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | -0.006872 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (+) 32810 | -0.012307 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | -0.013180 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | 0.022043 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.023932 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.021630 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.024174 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | -0.024666 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | -0.027878 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | -0.024705 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.028457 |
| 3 1 3 1 | 8 2 1 4 | 263 170 | (+) 34623 | 0.013605 |
| 3 1 3 1 | 8 2 1 4 | 263 170 | (-) 34623 | 0.016382 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | (+) 35150 | -0.014086 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | (-) 35150 | -0.016744 |
| 3 1 3 1 | 13 2 1 4 | 268 170 | (+) 35948 | -0.009388 |
| 3 1 3 1 | 13 2 1 4 | 268 170 | (-) 35948 | -0.011492 |
| 3 1 3 1 | 15 2 1 4 | 270 170 | (+) 36485 | -0.007248 |
| 3 1 3 1 | 15 2 1 4 | 270 170 | (-) 36485 | -0.009553 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | -0.011030 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | -0.012166 |
| 3 1 3 1 | 3 4 1 4 | 258 172 | (+) 33325 | -0.009398 |
| 3 1 3 1 | 3 4 1 4 | 258 172 | (-) 33325 | -0.012036 |
| 3 1 3 1 | 4 4 1 4 | 259 172 | (+) 33583 | 0.012841 |
| 3 1 3 1 | 4 4 1 4 | 259 172 | (-) 33583 | 0.014502 |
| 3 1 3 1 | 7 4 1 4 | 262 172 | (+) 34363 | 0.011629 |
| 3 1 3 1 | 7 4 1 4 | 262 172 | (-) 34363 | 0.014285 |
| 3 1 3 1 | 8 4 1 4 | 263 172 | (+) 34625 | -0.007512 |
| 3 1 3 1 | 8 4 1 4 | 263 172 | (-) 34625 | -0.008890 |
| 3 1 3 1 | 10 4 1 4 | 265 172 | (+) 35152 | 0.007161 |
| 3 1 3 1 | 10 4 1 4 | 265 172 | (-) 35152 | 0.008659 |
| 3 1 3 1 | 7 7 1 4 | 262 175 | (+) 34366 | 0.006801 |
| 3 1 3 1 | 7 7 1 4 | 262 175 | (-) 34366 | 0.008300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.197096
Printed all double excitations greater than 0.006792
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.266910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266944 7.263908
Converged root to diff. -0.000034 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.898287900092242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0862 %
Double Excitation Contribution (+/-): 0.9557 % / 1.9582 %
||T1||/||T2|| : 5.7723
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 | | 0.731531 |
| 1 1 | 3 4 | 171 | | 0.538328 |
| 1 1 | 6 4 | 174 | | -0.219380 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | 0.006916 |
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.007842 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009745 |
| 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | 0.007064 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.010987 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | 0.008050 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.008029 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.006980 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.009875 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.024078 |
| 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | 0.007365 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.027626 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.019819 |
| 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | -0.014860 |
| 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | -0.007714 |
| 1 1 1 1 | 26 1 4 4 | 194 169 | (-) 18890 | -0.006901 |
| 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | -0.010580 |
| 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | -0.007511 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.016402 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.019553 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.013956 |
| 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | -0.011051 |
| 1 1 1 1 | 30 3 4 4 | 198 171 | (-) 19674 | -0.007633 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | 0.008249 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | 0.007559 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.010827 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.012527 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.020145 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.023540 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.018826 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.021278 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | -0.024358 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | -0.028552 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.020979 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.024678 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.015441 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.018276 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.013114 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.015705 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.008731 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.010754 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.007106 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.009233 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | -0.007320 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.009005 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.013942 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.017226 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.012803 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.014900 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.017593 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.021360 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.014327 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.017291 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.011978 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.014273 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.009517 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.011529 |
| 2 1 2 1 | 13 3 1 4 | 237 171 | (-) 28137 | -0.007892 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.006896 |
| 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | -0.007116 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | 0.007131 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.009342 |
| 2 1 2 1 | 8 6 1 4 | 232 174 | (-) 26970 | -0.006952 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.010827 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.012527 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.020145 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.023540 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.018826 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.021278 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | -0.024358 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | -0.028552 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.020979 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.024678 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.015441 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.018276 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.013114 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.015705 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.008731 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.010754 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.007106 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.009233 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | -0.007320 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.009005 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.013942 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.017226 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.012803 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.014900 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.017593 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.021360 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.014327 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.017291 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.011978 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.014273 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.009517 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.011529 |
| 3 1 3 1 | 13 3 1 4 | 268 171 | (-) 35949 | -0.007892 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.006896 |
| 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | -0.007116 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | 0.007131 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.009342 |
| 3 1 3 1 | 8 6 1 4 | 263 174 | (-) 34627 | -0.006952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.197065
Printed all double excitations greater than 0.006828
*******************************************************************************
--------------------------
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= 0.409278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3260733591 8.8729074543
2 0.3433628538 9.3433785393
3 0.4089243050 11.1273963768
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.839158247687394
@@ 2 2 -106.821868752918078
@@ 2 3 -106.756307301734509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5233 %
Double Excitation Contribution : 7.4767 %
||T1||/||T2|| : 3.5178
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 | | 0.726195 |
| 1 2 | 3 1 | 127 | | 0.518542 |
| 1 2 | 6 1 | 130 | | -0.208380 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | -0.063387 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.055367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9202
Printed all single excitations greater than 0.192378
Printed all double excitations greater than 0.054687
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2603 %
Double Excitation Contribution : 7.7397 %
||T1||/||T2|| : 3.4526
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 | | 0.753542 |
| 2 1 | 2 4 | 95 | | -0.514094 |
| 2 1 | 3 4 | 96 | | -0.200064 |
| 2 1 | 4 4 | 97 | | 0.198104 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.056395 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.059465 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | 26857 | -0.056794 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | -0.057776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.192104
Printed all double excitations greater than 0.055641
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9037 %
Double Excitation Contribution : 7.0963 %
||T1||/||T2|| : 3.6183
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 | | 0.794512 |
| 1 2 | 4 1 | 128 | | -0.401875 |
| 1 2 | 7 1 | 131 | | -0.198271 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 16 4 4 | 110 184 | 35978 | -0.061822 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | -0.063142 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | -0.053360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9180
Printed all single excitations greater than 0.192773
Printed all double excitations greater than 0.053278
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= 0.408924
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326073 8.872888
2 0.343362 9.343357
3 0.408923 11.127373
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 -106.756308176305183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5233 %
Double Excitation Contribution : 7.4767 %
||T1||/||T2|| : 3.5178
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 | | 0.726195 |
| 1 2 | 3 1 | 127 | | 0.518542 |
| 1 2 | 6 1 | 130 | | -0.208380 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | -0.063387 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.055367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9202
Printed all single excitations greater than 0.192378
Printed all double excitations greater than 0.054687
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2603 %
Double Excitation Contribution : 7.7397 %
||T1||/||T2|| : 3.4526
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 | | 0.753542 |
| 2 1 | 2 4 | 95 | | -0.514094 |
| 2 1 | 3 4 | 96 | | -0.200064 |
| 2 1 | 4 4 | 97 | | 0.198104 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.056395 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.059465 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | 26857 | -0.056794 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | -0.057776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.192104
Printed all double excitations greater than 0.055641
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9037 %
Double Excitation Contribution : 7.0963 %
||T1||/||T2|| : 3.6183
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 | | 0.794512 |
| 1 2 | 4 1 | 128 | | -0.401875 |
| 1 2 | 7 1 | 131 | | -0.198271 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 16 4 4 | 110 184 | 35978 | -0.061822 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | -0.063142 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | -0.053360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9180
Printed all single excitations greater than 0.192773
Printed all double excitations greater than 0.053278
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= 0.343362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326058 8.872489
2 0.343400 9.344393
Converged root to diff. -0.000038 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.821831464790407
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6525 %
Double Excitation Contribution : 7.3475 %
||T1||/||T2|| : 3.5511
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 | | 0.726765 |
| 1 2 | 3 1 | 127 | | 0.518863 |
| 1 2 | 6 1 | 130 | | -0.208477 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | -0.062756 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.055008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9208
Printed all single excitations greater than 0.192512
Printed all double excitations greater than 0.054213
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4138 %
Double Excitation Contribution : 7.5862 %
||T1||/||T2|| : 3.4903
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 | | 0.754237 |
| 2 1 | 2 4 | 95 | | -0.514424 |
| 2 1 | 3 4 | 96 | | -0.200242 |
| 2 1 | 4 4 | 97 | | 0.198206 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.055375 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.058881 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | 26857 | -0.055917 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | -0.056917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.192264
Printed all double excitations greater than 0.055086
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.326058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326056 8.872433
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 -106.839175676678877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6846 %
Double Excitation Contribution : 7.3154 %
||T1||/||T2|| : 3.5595
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 | | 0.726886 |
| 1 2 | 3 1 | 127 | | 0.518949 |
| 1 2 | 6 1 | 130 | | -0.208512 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | -0.062598 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.054915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9209
Printed all single excitations greater than 0.192546
Printed all double excitations greater than 0.054094
*******************************************************************************
--------------------------
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= 0.406736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3231104193 8.7922817606
2 0.3416037178 9.2955100119
3 0.4067198751 11.0674107863
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.842121187502627
@@ 2 2 -106.823627888983012
@@ 2 3 -106.758511731691684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4740 %
Double Excitation Contribution (+/-): 0.6988 % / 1.8272 %
||T1||/||T2|| : 6.2119
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 | | 0.731308 |
| 1 2 | 3 1 | 127 | | 0.530963 |
| 1 2 | 6 1 | 130 | | -0.214665 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | 0.009047 |
| 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | 0.010088 |
| 2 1 1 1 | 31 14 4 4 | 124 182 | (-) 35600 | 0.006585 |
| 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.012606 |
| 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.023866 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.022816 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | 0.030135 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.027283 |
| 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | -0.020344 |
| 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | -0.006741 |
| 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | 0.018349 |
| 2 1 1 1 | 29 15 1 4 | 29 183 | (-) 35701 | 0.012107 |
| 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | 0.009967 |
| 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.008098 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.010547 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.012102 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.019595 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.022589 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | 0.018161 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.020477 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | -0.023613 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | 0.027296 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.020006 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.023177 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | 0.014833 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | -0.017353 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | -0.012358 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | 0.014812 |
| 2 1 1 1 | 29 15 2 4 | 60 183 | (+) 35732 | -0.008088 |
| 2 1 1 1 | 29 15 2 4 | 60 183 | (-) 35732 | 0.009725 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (+) 35734 | -0.006670 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | 0.007965 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | -0.006564 |
| 2 1 1 1 | 30 17 3 4 | 92 185 | (-) 36156 | 0.006532 |
| 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | 0.007327 |
| 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | 0.008664 |
| 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | -0.016661 |
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.015723 |
| 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.021643 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | 0.018875 |
| 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | -0.015320 |
| 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.013218 |
| 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | 0.008732 |
| 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.007327 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | -0.007006 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | 0.008567 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | 0.013364 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | -0.016302 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | 0.012107 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | -0.014110 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.016861 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.020195 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | -0.013402 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | 0.015965 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | 0.011432 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | -0.013474 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.008859 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.010754 |
| 2 1 1 1 | 13 18 2 4 | 44 186 | (-) 36304 | 0.007062 |
| 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | 0.007196 |
| 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | -0.008719 |
| 2 1 1 1 | 19 22 3 4 | 81 190 | (-) 37125 | -0.006801 |
| 2 1 1 1 | 20 22 3 4 | 82 190 | (-) 37126 | 0.006996 |
| 2 1 1 1 | 14 22 4 4 | 107 190 | (-) 37151 | 0.006790 |
| 2 1 1 1 | 16 22 4 4 | 109 190 | (+) 37153 | 0.006761 |
| 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | -0.008927 |
| 2 1 1 1 | 20 22 4 4 | 113 190 | (-) 37157 | 0.006688 |
| 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | 0.019144 |
| 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | 0.012454 |
| 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.019708 |
| 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | 0.013479 |
| 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | 0.007697 |
| 2 1 1 1 | 11 55 3 4 | 73 223 | (-) 43585 | -0.007194 |
| 1 1 2 1 | 33 14 1 4 | 157 182 | (-) 35633 | 0.009017 |
| 1 1 2 1 | 34 14 1 4 | 158 182 | (-) 35634 | -0.007606 |
| 1 1 2 1 | 35 14 1 4 | 159 182 | (-) 35635 | 0.009058 |
| 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | 0.022529 |
| 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.022172 |
| 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | -0.015875 |
| 1 1 2 1 | 53 14 1 4 | 177 182 | (-) 35653 | 0.010980 |
| 1 1 2 1 | 17 17 1 4 | 141 185 | (-) 36205 | 0.006372 |
| 1 1 2 1 | 19 17 1 4 | 143 185 | (-) 36207 | 0.006573 |
| 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | 0.015407 |
| 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | 0.015359 |
| 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | -0.010858 |
| 1 1 2 1 | 37 17 1 4 | 161 185 | (-) 36225 | 0.008163 |
| 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | 0.007086 |
| 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | -0.013560 |
| 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | -0.009128 |
| 4 1 3 1 | 6 14 1 4 | 186 182 | (-) 35662 | 0.007970 |
| 4 1 3 1 | 13 43 1 4 | 193 211 | (+) 41353 | 0.009764 |
| 4 1 3 1 | 15 43 1 4 | 195 211 | (+) 41355 | 0.007257 |
| 2 2 1 2 | 23 1 1 1 | 23 225 | (+) 43927 | 0.006679 |
| 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.007194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.197458
Printed all double excitations greater than 0.006357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1630 %
Double Excitation Contribution (+/-): 0.8826 % / 1.9543 %
||T1||/||T2|| : 5.8523
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 | | 0.759939 |
| 2 1 | 2 4 | 95 | | -0.535633 |
| 2 1 | 3 4 | 96 | | -0.213955 |
| 2 1 | 4 4 | 97 | | 0.216616 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.007365 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.010220 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.008129 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.011359 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.008479 |
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.010038 |
| 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.009802 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.009682 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.008490 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.028361 |
| 2 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | -0.007046 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.029982 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.012394 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.013282 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.022356 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024323 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.021272 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.023251 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.025545 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.028608 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.023449 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.026829 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.014768 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.017326 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.013654 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.016131 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.009073 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.011047 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.007122 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.009300 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.006764 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.018426 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.019782 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013956 |
| 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.010643 |
| 2 1 1 1 | 3 27 2 3 | 34 139 | (-) 27082 | -0.007481 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.006925 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.015339 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.008836 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.014386 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.013162 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.019837 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.014704 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.017285 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | -0.010667 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.013017 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.009624 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011119 |
| 2 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.007636 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.008026 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.008761 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.014965 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.016471 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.013398 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.014927 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.017883 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.020052 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.014859 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.017309 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.011221 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.012920 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009320 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011029 |
| 2 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.007565 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.006809 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.007644 |
| 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.006968 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007450 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.021411 |
| 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.015142 |
| 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.008517 |
| 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.011118 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.012498 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.014378 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.023829 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.018711 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.023096 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.023232 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.028513 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.023402 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.026945 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.014539 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.017349 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.013825 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.016204 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | -0.009241 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.011112 |
| 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | -0.006986 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | -0.007820 |
| 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.007078 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | -0.007253 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | 0.009340 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.006984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.197143
Printed all double excitations greater than 0.006737
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4638 %
Double Excitation Contribution (+/-): 0.7314 % / 1.8048 %
||T1||/||T2|| : 6.1991
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 | | 0.790426 |
| 1 2 | 4 1 | 128 | | -0.425238 |
| 1 2 | 7 1 | 131 | | -0.218012 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.007037 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.006911 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | 0.008891 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.007441 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.006576 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | -0.007560 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | 0.008108 |
| 2 1 1 1 | 2 16 1 4 | 2 184 | (-) 35870 | 0.009515 |
| 2 1 1 1 | 8 16 1 4 | 8 184 | (-) 35876 | 0.010665 |
| 2 1 1 1 | 18 16 1 4 | 18 184 | (-) 35886 | 0.007324 |
| 2 1 1 1 | 20 16 2 4 | 51 184 | (+) 35919 | -0.010414 |
| 2 1 1 1 | 20 16 2 4 | 51 184 | (-) 35919 | 0.009192 |
| 2 1 1 1 | 21 16 2 4 | 52 184 | (-) 35920 | -0.008623 |
| 2 1 1 1 | 22 16 2 4 | 53 184 | (-) 35921 | 0.008703 |
| 2 1 1 1 | 25 16 2 4 | 56 184 | (-) 35924 | 0.007718 |
| 2 1 1 1 | 26 16 2 4 | 57 184 | (-) 35925 | 0.025553 |
| 2 1 1 1 | 1 16 3 4 | 63 184 | (-) 35931 | 0.025193 |
| 2 1 1 1 | 4 16 3 4 | 66 184 | (-) 35934 | -0.019005 |
| 2 1 1 1 | 9 16 3 4 | 71 184 | (-) 35939 | 0.011034 |
| 2 1 1 1 | 18 16 3 4 | 80 184 | (-) 35948 | 0.009273 |
| 2 1 1 1 | 14 16 4 4 | 107 184 | (-) 35975 | 0.013617 |
| 2 1 1 1 | 15 16 4 4 | 108 184 | (-) 35976 | -0.025387 |
| 2 1 1 1 | 16 16 4 4 | 109 184 | (-) 35977 | -0.025103 |
| 2 1 1 1 | 17 16 4 4 | 110 184 | (-) 35978 | 0.030755 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.030768 |
| 2 1 1 1 | 21 16 4 4 | 114 184 | (-) 35982 | -0.019183 |
| 2 1 1 1 | 22 16 4 4 | 115 184 | (-) 35983 | -0.009307 |
| 2 1 1 1 | 23 16 4 4 | 116 184 | (-) 35984 | 0.019581 |
| 2 1 1 1 | 26 16 4 4 | 119 184 | (-) 35987 | 0.012928 |
| 2 1 1 1 | 28 16 4 4 | 121 184 | (-) 35989 | 0.010325 |
| 2 1 1 1 | 30 16 4 4 | 123 184 | (-) 35991 | 0.009478 |
| 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.007022 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.006379 |
| 2 1 1 1 | 10 19 2 4 | 41 187 | (-) 36497 | -0.012685 |
| 2 1 1 1 | 16 19 2 4 | 47 187 | (-) 36503 | -0.012731 |
| 2 1 1 1 | 19 19 2 4 | 50 187 | (-) 36506 | 0.009502 |
| 2 1 1 1 | 29 19 3 4 | 91 187 | (-) 36547 | -0.006724 |
| 2 1 1 1 | 30 19 3 4 | 92 187 | (-) 36548 | 0.013286 |
| 2 1 1 1 | 31 19 3 4 | 93 187 | (-) 36549 | 0.011968 |
| 2 1 1 1 | 1 19 4 4 | 94 187 | (-) 36550 | -0.016499 |
| 2 1 1 1 | 4 19 4 4 | 97 187 | (-) 36553 | -0.015422 |
| 2 1 1 1 | 5 19 4 4 | 98 187 | (-) 36554 | 0.010667 |
| 2 1 1 1 | 7 19 4 4 | 100 187 | (-) 36556 | -0.010341 |
| 2 1 1 1 | 10 19 4 4 | 103 187 | (-) 36559 | -0.006878 |
| 2 1 1 1 | 29 19 4 4 | 122 187 | (-) 36578 | -0.006487 |
| 2 1 1 1 | 30 19 4 4 | 123 187 | (+) 36579 | -0.010725 |
| 2 1 1 1 | 30 19 4 4 | 123 187 | (-) 36579 | 0.011769 |
| 2 1 1 1 | 31 19 4 4 | 124 187 | (+) 36580 | -0.009031 |
| 2 1 1 1 | 31 19 4 4 | 124 187 | (-) 36580 | 0.011695 |
| 2 1 1 1 | 19 22 3 4 | 81 190 | (-) 37125 | -0.006803 |
| 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | 0.007150 |
| 2 1 1 1 | 17 23 4 4 | 110 191 | (+) 37350 | 0.021455 |
| 2 1 1 1 | 19 23 4 4 | 112 191 | (+) 37352 | -0.010173 |
| 2 1 1 1 | 28 23 4 4 | 121 191 | (-) 37361 | -0.006576 |
| 2 1 1 1 | 6 24 1 4 | 6 192 | (-) 37442 | -0.007235 |
| 2 1 1 1 | 31 32 2 4 | 62 200 | (+) 39066 | 0.022395 |
| 2 1 1 1 | 2 32 3 4 | 64 200 | (+) 39068 | -0.011020 |
| 2 1 1 1 | 3 33 4 4 | 96 201 | (+) 39296 | 0.008143 |
| 2 1 1 1 | 12 55 3 4 | 74 223 | (-) 43586 | -0.007719 |
| 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | 0.006625 |
| 1 1 2 1 | 14 16 1 4 | 138 184 | (+) 36006 | -0.011468 |
| 1 1 2 1 | 14 16 1 4 | 138 184 | (-) 36006 | 0.012624 |
| 1 1 2 1 | 15 16 1 4 | 139 184 | (+) 36007 | 0.020715 |
| 1 1 2 1 | 15 16 1 4 | 139 184 | (-) 36007 | -0.022572 |
| 1 1 2 1 | 16 16 1 4 | 140 184 | (+) 36008 | 0.020357 |
| 1 1 2 1 | 16 16 1 4 | 140 184 | (-) 36008 | -0.023008 |
| 1 1 2 1 | 17 16 1 4 | 141 184 | (+) 36009 | -0.023246 |
| 1 1 2 1 | 17 16 1 4 | 141 184 | (-) 36009 | 0.026126 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | (+) 36012 | -0.023305 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | (-) 36012 | 0.026559 |
| 1 1 2 1 | 21 16 1 4 | 145 184 | (+) 36013 | 0.012701 |
| 1 1 2 1 | 21 16 1 4 | 145 184 | (-) 36013 | -0.015152 |
| 1 1 2 1 | 22 16 1 4 | 146 184 | (+) 36014 | 0.006709 |
| 1 1 2 1 | 22 16 1 4 | 146 184 | (-) 36014 | -0.007712 |
| 1 1 2 1 | 23 16 1 4 | 147 184 | (+) 36015 | -0.013124 |
| 1 1 2 1 | 23 16 1 4 | 147 184 | (-) 36015 | 0.015634 |
| 1 1 2 1 | 26 16 1 4 | 150 184 | (+) 36018 | -0.008617 |
| 1 1 2 1 | 26 16 1 4 | 150 184 | (-) 36018 | 0.010284 |
| 1 1 2 1 | 28 16 1 4 | 152 184 | (+) 36020 | -0.006744 |
| 1 1 2 1 | 28 16 1 4 | 152 184 | (-) 36020 | 0.008130 |
| 1 1 2 1 | 30 16 1 4 | 154 184 | (-) 36022 | 0.007233 |
| 1 1 2 1 | 18 17 1 4 | 142 185 | (+) 36206 | 0.009463 |
| 1 1 2 1 | 1 19 1 4 | 125 187 | (+) 36581 | 0.012510 |
| 1 1 2 1 | 1 19 1 4 | 125 187 | (-) 36581 | -0.014008 |
| 1 1 2 1 | 4 19 1 4 | 128 187 | (+) 36584 | 0.011209 |
| 1 1 2 1 | 4 19 1 4 | 128 187 | (-) 36584 | -0.013612 |
| 1 1 2 1 | 5 19 1 4 | 129 187 | (+) 36585 | -0.007271 |
| 1 1 2 1 | 5 19 1 4 | 129 187 | (-) 36585 | 0.008538 |
| 1 1 2 1 | 7 19 1 4 | 131 187 | (+) 36587 | 0.006850 |
| 1 1 2 1 | 7 19 1 4 | 131 187 | (-) 36587 | -0.008305 |
| 1 1 2 1 | 47 23 1 4 | 171 191 | (-) 37411 | -0.007730 |
| 1 1 2 1 | 20 24 1 4 | 144 192 | (+) 37580 | 0.007378 |
| 1 1 2 1 | 12 36 1 4 | 136 204 | (+) 39924 | -0.016581 |
| 1 1 2 1 | 14 36 1 4 | 138 204 | (+) 39926 | 0.008114 |
| 4 1 3 1 | 14 43 1 4 | 194 211 | (+) 41354 | 0.009763 |
| 2 2 1 2 | 24 1 1 1 | 24 225 | (+) 43928 | 0.007913 |
| 1 3 2 3 | 54 20 1 1 | 178 275 | (-) 53882 | -0.007719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9337
Printed all single excitations greater than 0.197448
Printed all double excitations greater than 0.006370
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= 0.406720
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323110 8.792278
2 0.341604 9.295506
3 0.406720 11.067407
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.758511871460954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4740 %
Double Excitation Contribution (+/-): 0.6988 % / 1.8272 %
||T1||/||T2|| : 6.2119
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 | | 0.731308 |
| 1 2 | 3 1 | 127 | | 0.530963 |
| 1 2 | 6 1 | 130 | | -0.214665 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | 0.009047 |
| 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | 0.010088 |
| 2 1 1 1 | 31 14 4 4 | 124 182 | (-) 35600 | 0.006585 |
| 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.012606 |
| 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.023866 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.022816 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | 0.030135 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.027283 |
| 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | -0.020344 |
| 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | -0.006741 |
| 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | 0.018349 |
| 2 1 1 1 | 29 15 1 4 | 29 183 | (-) 35701 | 0.012107 |
| 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | 0.009967 |
| 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.008098 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.010547 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.012102 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.019595 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.022589 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | 0.018161 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.020477 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | -0.023613 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | 0.027296 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.020006 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.023177 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | 0.014833 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | -0.017353 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | -0.012358 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | 0.014812 |
| 2 1 1 1 | 29 15 2 4 | 60 183 | (+) 35732 | -0.008088 |
| 2 1 1 1 | 29 15 2 4 | 60 183 | (-) 35732 | 0.009725 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (+) 35734 | -0.006670 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | 0.007965 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | -0.006564 |
| 2 1 1 1 | 30 17 3 4 | 92 185 | (-) 36156 | 0.006532 |
| 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | 0.007327 |
| 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | 0.008664 |
| 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | -0.016661 |
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.015723 |
| 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.021643 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | 0.018875 |
| 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | -0.015320 |
| 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.013218 |
| 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | 0.008732 |
| 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.007327 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | -0.007006 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | 0.008567 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | 0.013364 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | -0.016302 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | 0.012107 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | -0.014110 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.016861 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.020195 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | -0.013402 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | 0.015965 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | 0.011432 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | -0.013474 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.008859 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.010754 |
| 2 1 1 1 | 13 18 2 4 | 44 186 | (-) 36304 | 0.007062 |
| 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | 0.007196 |
| 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | -0.008719 |
| 2 1 1 1 | 19 22 3 4 | 81 190 | (-) 37125 | -0.006801 |
| 2 1 1 1 | 20 22 3 4 | 82 190 | (-) 37126 | 0.006996 |
| 2 1 1 1 | 14 22 4 4 | 107 190 | (-) 37151 | 0.006790 |
| 2 1 1 1 | 16 22 4 4 | 109 190 | (+) 37153 | 0.006761 |
| 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | -0.008927 |
| 2 1 1 1 | 20 22 4 4 | 113 190 | (-) 37157 | 0.006688 |
| 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | 0.019144 |
| 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | 0.012454 |
| 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.019708 |
| 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | 0.013479 |
| 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | 0.007697 |
| 2 1 1 1 | 11 55 3 4 | 73 223 | (-) 43585 | -0.007194 |
| 1 1 2 1 | 33 14 1 4 | 157 182 | (-) 35633 | 0.009017 |
| 1 1 2 1 | 34 14 1 4 | 158 182 | (-) 35634 | -0.007606 |
| 1 1 2 1 | 35 14 1 4 | 159 182 | (-) 35635 | 0.009058 |
| 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | 0.022529 |
| 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.022172 |
| 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | -0.015875 |
| 1 1 2 1 | 53 14 1 4 | 177 182 | (-) 35653 | 0.010980 |
| 1 1 2 1 | 17 17 1 4 | 141 185 | (-) 36205 | 0.006372 |
| 1 1 2 1 | 19 17 1 4 | 143 185 | (-) 36207 | 0.006573 |
| 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | 0.015407 |
| 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | 0.015359 |
| 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | -0.010858 |
| 1 1 2 1 | 37 17 1 4 | 161 185 | (-) 36225 | 0.008163 |
| 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | 0.007086 |
| 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | -0.013560 |
| 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | -0.009128 |
| 4 1 3 1 | 6 14 1 4 | 186 182 | (-) 35662 | 0.007970 |
| 4 1 3 1 | 13 43 1 4 | 193 211 | (+) 41353 | 0.009764 |
| 4 1 3 1 | 15 43 1 4 | 195 211 | (+) 41355 | 0.007257 |
| 2 2 1 2 | 23 1 1 1 | 23 225 | (+) 43927 | 0.006679 |
| 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.007194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.197458
Printed all double excitations greater than 0.006357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1630 %
Double Excitation Contribution (+/-): 0.8826 % / 1.9543 %
||T1||/||T2|| : 5.8523
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 | | 0.759939 |
| 2 1 | 2 4 | 95 | | -0.535633 |
| 2 1 | 3 4 | 96 | | -0.213955 |
| 2 1 | 4 4 | 97 | | 0.216616 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.007365 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.010220 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.008129 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.011359 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.008479 |
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.010038 |
| 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.009802 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.009682 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.008490 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.028361 |
| 2 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | -0.007046 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.029982 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.012394 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.013282 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.022356 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024323 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.021272 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.023251 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.025545 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.028608 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.023449 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.026829 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.014768 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.017326 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.013654 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.016131 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.009073 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.011047 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.007122 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.009300 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.006764 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.018426 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.019782 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013956 |
| 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.010643 |
| 2 1 1 1 | 3 27 2 3 | 34 139 | (-) 27082 | -0.007481 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.006925 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.015339 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.008836 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.014386 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.013162 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.019837 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.014704 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.017285 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | -0.010667 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.013017 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.009624 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011119 |
| 2 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.007636 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.008026 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.008761 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.014965 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.016471 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.013398 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.014927 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.017883 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.020052 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.014859 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.017309 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.011221 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.012920 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009320 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011029 |
| 2 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.007565 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.006809 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.007644 |
| 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.006968 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007450 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.021411 |
| 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.015142 |
| 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.008517 |
| 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.011118 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.012498 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.014378 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.023829 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.018711 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.023096 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.023232 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.028513 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.023402 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.026945 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.014539 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.017349 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.013825 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.016204 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | -0.009241 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.011112 |
| 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | -0.006986 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | -0.007820 |
| 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.007078 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | -0.007253 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | 0.009340 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.006984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.197143
Printed all double excitations greater than 0.006737
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4638 %
Double Excitation Contribution (+/-): 0.7314 % / 1.8048 %
||T1||/||T2|| : 6.1991
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 | | 0.790426 |
| 1 2 | 4 1 | 128 | | -0.425238 |
| 1 2 | 7 1 | 131 | | -0.218012 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.007037 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.006911 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | 0.008891 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.007441 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.006576 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | -0.007560 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | 0.008108 |
| 2 1 1 1 | 2 16 1 4 | 2 184 | (-) 35870 | 0.009515 |
| 2 1 1 1 | 8 16 1 4 | 8 184 | (-) 35876 | 0.010665 |
| 2 1 1 1 | 18 16 1 4 | 18 184 | (-) 35886 | 0.007324 |
| 2 1 1 1 | 20 16 2 4 | 51 184 | (+) 35919 | -0.010414 |
| 2 1 1 1 | 20 16 2 4 | 51 184 | (-) 35919 | 0.009192 |
| 2 1 1 1 | 21 16 2 4 | 52 184 | (-) 35920 | -0.008623 |
| 2 1 1 1 | 22 16 2 4 | 53 184 | (-) 35921 | 0.008703 |
| 2 1 1 1 | 25 16 2 4 | 56 184 | (-) 35924 | 0.007718 |
| 2 1 1 1 | 26 16 2 4 | 57 184 | (-) 35925 | 0.025553 |
| 2 1 1 1 | 1 16 3 4 | 63 184 | (-) 35931 | 0.025193 |
| 2 1 1 1 | 4 16 3 4 | 66 184 | (-) 35934 | -0.019005 |
| 2 1 1 1 | 9 16 3 4 | 71 184 | (-) 35939 | 0.011034 |
| 2 1 1 1 | 18 16 3 4 | 80 184 | (-) 35948 | 0.009273 |
| 2 1 1 1 | 14 16 4 4 | 107 184 | (-) 35975 | 0.013617 |
| 2 1 1 1 | 15 16 4 4 | 108 184 | (-) 35976 | -0.025387 |
| 2 1 1 1 | 16 16 4 4 | 109 184 | (-) 35977 | -0.025103 |
| 2 1 1 1 | 17 16 4 4 | 110 184 | (-) 35978 | 0.030755 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.030768 |
| 2 1 1 1 | 21 16 4 4 | 114 184 | (-) 35982 | -0.019183 |
| 2 1 1 1 | 22 16 4 4 | 115 184 | (-) 35983 | -0.009307 |
| 2 1 1 1 | 23 16 4 4 | 116 184 | (-) 35984 | 0.019581 |
| 2 1 1 1 | 26 16 4 4 | 119 184 | (-) 35987 | 0.012928 |
| 2 1 1 1 | 28 16 4 4 | 121 184 | (-) 35989 | 0.010325 |
| 2 1 1 1 | 30 16 4 4 | 123 184 | (-) 35991 | 0.009478 |
| 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.007022 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.006379 |
| 2 1 1 1 | 10 19 2 4 | 41 187 | (-) 36497 | -0.012685 |
| 2 1 1 1 | 16 19 2 4 | 47 187 | (-) 36503 | -0.012731 |
| 2 1 1 1 | 19 19 2 4 | 50 187 | (-) 36506 | 0.009502 |
| 2 1 1 1 | 29 19 3 4 | 91 187 | (-) 36547 | -0.006724 |
| 2 1 1 1 | 30 19 3 4 | 92 187 | (-) 36548 | 0.013286 |
| 2 1 1 1 | 31 19 3 4 | 93 187 | (-) 36549 | 0.011968 |
| 2 1 1 1 | 1 19 4 4 | 94 187 | (-) 36550 | -0.016499 |
| 2 1 1 1 | 4 19 4 4 | 97 187 | (-) 36553 | -0.015422 |
| 2 1 1 1 | 5 19 4 4 | 98 187 | (-) 36554 | 0.010667 |
| 2 1 1 1 | 7 19 4 4 | 100 187 | (-) 36556 | -0.010341 |
| 2 1 1 1 | 10 19 4 4 | 103 187 | (-) 36559 | -0.006878 |
| 2 1 1 1 | 29 19 4 4 | 122 187 | (-) 36578 | -0.006487 |
| 2 1 1 1 | 30 19 4 4 | 123 187 | (+) 36579 | -0.010725 |
| 2 1 1 1 | 30 19 4 4 | 123 187 | (-) 36579 | 0.011769 |
| 2 1 1 1 | 31 19 4 4 | 124 187 | (+) 36580 | -0.009031 |
| 2 1 1 1 | 31 19 4 4 | 124 187 | (-) 36580 | 0.011695 |
| 2 1 1 1 | 19 22 3 4 | 81 190 | (-) 37125 | -0.006803 |
| 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | 0.007150 |
| 2 1 1 1 | 17 23 4 4 | 110 191 | (+) 37350 | 0.021455 |
| 2 1 1 1 | 19 23 4 4 | 112 191 | (+) 37352 | -0.010173 |
| 2 1 1 1 | 28 23 4 4 | 121 191 | (-) 37361 | -0.006576 |
| 2 1 1 1 | 6 24 1 4 | 6 192 | (-) 37442 | -0.007235 |
| 2 1 1 1 | 31 32 2 4 | 62 200 | (+) 39066 | 0.022395 |
| 2 1 1 1 | 2 32 3 4 | 64 200 | (+) 39068 | -0.011020 |
| 2 1 1 1 | 3 33 4 4 | 96 201 | (+) 39296 | 0.008143 |
| 2 1 1 1 | 12 55 3 4 | 74 223 | (-) 43586 | -0.007719 |
| 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | 0.006625 |
| 1 1 2 1 | 14 16 1 4 | 138 184 | (+) 36006 | -0.011468 |
| 1 1 2 1 | 14 16 1 4 | 138 184 | (-) 36006 | 0.012624 |
| 1 1 2 1 | 15 16 1 4 | 139 184 | (+) 36007 | 0.020715 |
| 1 1 2 1 | 15 16 1 4 | 139 184 | (-) 36007 | -0.022572 |
| 1 1 2 1 | 16 16 1 4 | 140 184 | (+) 36008 | 0.020357 |
| 1 1 2 1 | 16 16 1 4 | 140 184 | (-) 36008 | -0.023008 |
| 1 1 2 1 | 17 16 1 4 | 141 184 | (+) 36009 | -0.023246 |
| 1 1 2 1 | 17 16 1 4 | 141 184 | (-) 36009 | 0.026126 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | (+) 36012 | -0.023305 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | (-) 36012 | 0.026559 |
| 1 1 2 1 | 21 16 1 4 | 145 184 | (+) 36013 | 0.012701 |
| 1 1 2 1 | 21 16 1 4 | 145 184 | (-) 36013 | -0.015152 |
| 1 1 2 1 | 22 16 1 4 | 146 184 | (+) 36014 | 0.006709 |
| 1 1 2 1 | 22 16 1 4 | 146 184 | (-) 36014 | -0.007712 |
| 1 1 2 1 | 23 16 1 4 | 147 184 | (+) 36015 | -0.013124 |
| 1 1 2 1 | 23 16 1 4 | 147 184 | (-) 36015 | 0.015634 |
| 1 1 2 1 | 26 16 1 4 | 150 184 | (+) 36018 | -0.008617 |
| 1 1 2 1 | 26 16 1 4 | 150 184 | (-) 36018 | 0.010284 |
| 1 1 2 1 | 28 16 1 4 | 152 184 | (+) 36020 | -0.006744 |
| 1 1 2 1 | 28 16 1 4 | 152 184 | (-) 36020 | 0.008130 |
| 1 1 2 1 | 30 16 1 4 | 154 184 | (-) 36022 | 0.007233 |
| 1 1 2 1 | 18 17 1 4 | 142 185 | (+) 36206 | 0.009463 |
| 1 1 2 1 | 1 19 1 4 | 125 187 | (+) 36581 | 0.012510 |
| 1 1 2 1 | 1 19 1 4 | 125 187 | (-) 36581 | -0.014008 |
| 1 1 2 1 | 4 19 1 4 | 128 187 | (+) 36584 | 0.011209 |
| 1 1 2 1 | 4 19 1 4 | 128 187 | (-) 36584 | -0.013612 |
| 1 1 2 1 | 5 19 1 4 | 129 187 | (+) 36585 | -0.007271 |
| 1 1 2 1 | 5 19 1 4 | 129 187 | (-) 36585 | 0.008538 |
| 1 1 2 1 | 7 19 1 4 | 131 187 | (+) 36587 | 0.006850 |
| 1 1 2 1 | 7 19 1 4 | 131 187 | (-) 36587 | -0.008305 |
| 1 1 2 1 | 47 23 1 4 | 171 191 | (-) 37411 | -0.007730 |
| 1 1 2 1 | 20 24 1 4 | 144 192 | (+) 37580 | 0.007378 |
| 1 1 2 1 | 12 36 1 4 | 136 204 | (+) 39924 | -0.016581 |
| 1 1 2 1 | 14 36 1 4 | 138 204 | (+) 39926 | 0.008114 |
| 4 1 3 1 | 14 43 1 4 | 194 211 | (+) 41354 | 0.009763 |
| 2 2 1 2 | 24 1 1 1 | 24 225 | (+) 43928 | 0.007913 |
| 1 3 2 3 | 54 20 1 1 | 178 275 | (-) 53882 | -0.007719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9337
Printed all single excitations greater than 0.197448
Printed all double excitations greater than 0.006370
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= 0.341604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323056 8.790809
2 0.341610 9.295689
Converged root to diff. -0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.823621314581146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5232 %
Double Excitation Contribution (+/-): 0.6824 % / 1.7945 %
||T1||/||T2|| : 6.2749
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 | | 0.731546 |
| 1 2 | 3 1 | 127 | | 0.531087 |
| 1 2 | 6 1 | 130 | | -0.214701 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | 0.009006 |
| 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | 0.010066 |
| 2 1 1 1 | 31 14 4 4 | 124 182 | (-) 35600 | 0.006591 |
| 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.012383 |
| 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.023506 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.022518 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | 0.029815 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.027096 |
| 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | -0.020223 |
| 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | -0.006720 |
| 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | 0.018305 |
| 2 1 1 1 | 29 15 1 4 | 29 183 | (-) 35701 | 0.012093 |
| 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | 0.009966 |
| 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.008115 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.010281 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.011846 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.019173 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.022182 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | 0.017819 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.020148 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | -0.023248 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | 0.026943 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.019801 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.022977 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | 0.014699 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | -0.017221 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | -0.012313 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | 0.014767 |
| 2 1 1 1 | 29 15 2 4 | 60 183 | (+) 35732 | -0.008075 |
| 2 1 1 1 | 29 15 2 4 | 60 183 | (-) 35732 | 0.009712 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (+) 35734 | -0.006670 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | 0.007964 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | -0.006524 |
| 2 1 1 1 | 30 17 3 4 | 92 185 | (-) 36156 | 0.006503 |
| 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | 0.007311 |
| 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | 0.008517 |
| 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | -0.016422 |
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.015525 |
| 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.021426 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | 0.018752 |
| 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | -0.015234 |
| 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.013187 |
| 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | 0.008722 |
| 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.007325 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | -0.006834 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | 0.008396 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | 0.013088 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | -0.016029 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | 0.011885 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | -0.013893 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.016617 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.019957 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | -0.013270 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | 0.015835 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | 0.011337 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | -0.013381 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.008828 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.010723 |
| 2 1 1 1 | 13 18 2 4 | 44 186 | (-) 36304 | 0.007052 |
| 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | 0.007019 |
| 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | -0.008636 |
| 2 1 1 1 | 19 22 3 4 | 81 190 | (-) 37125 | -0.006759 |
| 2 1 1 1 | 20 22 3 4 | 82 190 | (-) 37126 | 0.006960 |
| 2 1 1 1 | 14 22 4 4 | 107 190 | (-) 37151 | 0.006686 |
| 2 1 1 1 | 16 22 4 4 | 109 190 | (+) 37153 | 0.006670 |
| 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | -0.008836 |
| 2 1 1 1 | 20 22 4 4 | 113 190 | (-) 37157 | 0.006650 |
| 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | 0.018709 |
| 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | 0.012178 |
| 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.019458 |
| 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | 0.013314 |
| 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | 0.007676 |
| 2 1 1 1 | 11 55 3 4 | 73 223 | (-) 43585 | -0.007186 |
| 1 1 2 1 | 33 14 1 4 | 157 182 | (-) 35633 | 0.008728 |
| 1 1 2 1 | 34 14 1 4 | 158 182 | (-) 35634 | -0.007389 |
| 1 1 2 1 | 35 14 1 4 | 159 182 | (-) 35635 | 0.008803 |
| 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | 0.022075 |
| 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.021931 |
| 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | -0.015790 |
| 1 1 2 1 | 53 14 1 4 | 177 182 | (-) 35653 | 0.010944 |
| 1 1 2 1 | 19 17 1 4 | 143 185 | (-) 36207 | 0.006400 |
| 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | 0.015110 |
| 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | 0.015202 |
| 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | -0.010804 |
| 1 1 2 1 | 37 17 1 4 | 161 185 | (-) 36225 | 0.008138 |
| 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | 0.007044 |
| 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | -0.013472 |
| 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | -0.009071 |
| 4 1 3 1 | 6 14 1 4 | 186 182 | (-) 35662 | 0.007986 |
| 4 1 3 1 | 13 43 1 4 | 193 211 | (+) 41353 | 0.009728 |
| 4 1 3 1 | 15 43 1 4 | 195 211 | (+) 41355 | 0.007230 |
| 2 2 1 2 | 23 1 1 1 | 23 225 | (+) 43927 | 0.006696 |
| 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.007186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.197508
Printed all double excitations greater than 0.006295
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2248 %
Double Excitation Contribution (+/-): 0.8610 % / 1.9143 %
||T1||/||T2|| : 5.9189
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 | | 0.760310 |
| 2 1 | 2 4 | 95 | | -0.535727 |
| 2 1 | 3 4 | 96 | | -0.214012 |
| 2 1 | 4 4 | 97 | | 0.216581 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.007320 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.010169 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.008107 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.011332 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.008487 |
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.009748 |
| 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.009560 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.009424 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.008362 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.027843 |
| 2 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | -0.006982 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.029683 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.012054 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.012964 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.021821 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.023813 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.020840 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.022838 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.025091 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.028164 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.023188 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.026570 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.014610 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.017166 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.013601 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.016076 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.009057 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.011030 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.007124 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.009298 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.018121 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.019602 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013892 |
| 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.010609 |
| 2 1 1 1 | 3 27 2 3 | 34 139 | (-) 27082 | -0.007490 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.006729 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.015047 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.008671 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.014155 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.012967 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.019582 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.014551 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.017138 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | -0.010569 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.012912 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.009586 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011082 |
| 2 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.007621 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.007828 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.008577 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.014651 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.016175 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.013148 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.014688 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.017610 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.019788 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.014707 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.017157 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.011116 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.012814 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009283 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.010992 |
| 2 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.007550 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.006728 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.007596 |
| 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.006916 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007388 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.021308 |
| 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.015095 |
| 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.008506 |
| 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.011140 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.012169 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.014042 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.023321 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.018336 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.022689 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.022827 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.028074 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.023141 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.026689 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.014386 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.017189 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.013770 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.016149 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | -0.009225 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.011093 |
| 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | -0.006953 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | -0.007801 |
| 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.007041 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | -0.007254 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | 0.009337 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.006942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.197205
Printed all double excitations greater than 0.006664
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.323056
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323045 8.790507
Converged root to diff. 0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.842186395819866
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5364 %
Double Excitation Contribution (+/-): 0.6780 % / 1.7856 %
||T1||/||T2|| : 6.2922
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 | | 0.731567 |
| 1 2 | 3 1 | 127 | | 0.531121 |
| 1 2 | 6 1 | 130 | | -0.214721 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | 0.008992 |
| 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | 0.010058 |
| 2 1 1 1 | 31 14 4 4 | 124 182 | (-) 35600 | 0.006592 |
| 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.012323 |
| 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.023408 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.022435 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | 0.029726 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.027043 |
| 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | -0.020188 |
| 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | -0.006712 |
| 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | 0.018292 |
| 2 1 1 1 | 29 15 1 4 | 29 183 | (-) 35701 | 0.012089 |
| 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | 0.009966 |
| 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.008119 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.010211 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.011776 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.019061 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.022070 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | 0.017727 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.020057 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | -0.023149 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | 0.026845 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.019744 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.022921 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | 0.014663 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | -0.017185 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | -0.012301 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | 0.014755 |
| 2 1 1 1 | 29 15 2 4 | 60 183 | (+) 35732 | -0.008071 |
| 2 1 1 1 | 29 15 2 4 | 60 183 | (-) 35732 | 0.009709 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (+) 35734 | -0.006670 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | 0.007965 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | -0.006514 |
| 2 1 1 1 | 30 17 3 4 | 92 185 | (-) 36156 | 0.006494 |
| 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | 0.007305 |
| 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | 0.008478 |
| 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | -0.016358 |
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.015472 |
| 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.021367 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | 0.018717 |
| 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | -0.015210 |
| 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.013178 |
| 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | 0.008719 |
| 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.007324 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | -0.006790 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | 0.008350 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | 0.013016 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | -0.015955 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | 0.011828 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | -0.013836 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.016551 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.019891 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | -0.013233 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | 0.015800 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | 0.011311 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | -0.013355 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.008819 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.010714 |
| 2 1 1 1 | 13 18 2 4 | 44 186 | (-) 36304 | 0.007049 |
| 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | 0.006974 |
| 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | -0.008614 |
| 2 1 1 1 | 19 22 3 4 | 81 190 | (-) 37125 | -0.006748 |
| 2 1 1 1 | 20 22 3 4 | 82 190 | (-) 37126 | 0.006950 |
| 2 1 1 1 | 14 22 4 4 | 107 190 | (-) 37151 | 0.006659 |
| 2 1 1 1 | 16 22 4 4 | 109 190 | (+) 37153 | 0.006645 |
| 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | -0.008812 |
| 2 1 1 1 | 20 22 4 4 | 113 190 | (-) 37157 | 0.006639 |
| 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | 0.018593 |
| 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | 0.012107 |
| 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.019388 |
| 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | 0.013269 |
| 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | 0.007667 |
| 2 1 1 1 | 11 55 3 4 | 73 223 | (-) 43585 | -0.007185 |
| 1 1 2 1 | 33 14 1 4 | 157 182 | (-) 35633 | 0.008652 |
| 1 1 2 1 | 34 14 1 4 | 158 182 | (-) 35634 | -0.007333 |
| 1 1 2 1 | 35 14 1 4 | 159 182 | (-) 35635 | 0.008735 |
| 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | 0.021952 |
| 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.021863 |
| 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | -0.015765 |
| 1 1 2 1 | 53 14 1 4 | 177 182 | (-) 35653 | 0.010932 |
| 1 1 2 1 | 19 17 1 4 | 143 185 | (-) 36207 | 0.006355 |
| 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | 0.015031 |
| 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | 0.015158 |
| 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | -0.010788 |
| 1 1 2 1 | 37 17 1 4 | 161 185 | (-) 36225 | 0.008128 |
| 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | 0.007031 |
| 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | -0.013446 |
| 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | -0.009054 |
| 4 1 3 1 | 6 14 1 4 | 186 182 | (-) 35662 | 0.007991 |
| 4 1 3 1 | 13 43 1 4 | 193 211 | (+) 41353 | 0.009716 |
| 4 1 3 1 | 15 43 1 4 | 195 211 | (+) 41355 | 0.007221 |
| 2 2 1 2 | 23 1 1 1 | 23 225 | (+) 43927 | 0.006701 |
| 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.007185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.197521
Printed all double excitations greater than 0.006278
*******************************************************************************
--------------------------
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= 0.409278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3260733591 8.8729074543
2 0.3433628538 9.3433785393
3 0.4089243050 11.1273963768
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.839158247687422
@@ 3 2 -106.821868752918078
@@ 3 3 -106.756307301734537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5233 %
Double Excitation Contribution : 7.4767 %
||T1||/||T2|| : 3.5178
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 | | 0.726195 |
| 1 3 | 3 1 | 143 | | 0.518542 |
| 1 3 | 6 1 | 146 | | -0.208380 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | -0.063387 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.055367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9202
Printed all single excitations greater than 0.192378
Printed all double excitations greater than 0.054687
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2603 %
Double Excitation Contribution : 7.7397 %
||T1||/||T2|| : 3.4526
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 | | 0.753542 |
| 3 1 | 2 4 | 95 | | -0.514094 |
| 3 1 | 3 4 | 96 | | -0.200064 |
| 3 1 | 4 4 | 97 | | 0.198104 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.056395 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.059465 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | -0.057776 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | 26826 | -0.056794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.192104
Printed all double excitations greater than 0.055641
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9037 %
Double Excitation Contribution : 7.0963 %
||T1||/||T2|| : 3.6183
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 | | 0.794512 |
| 1 3 | 4 1 | 144 | | -0.401875 |
| 1 3 | 7 1 | 147 | | -0.198271 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 40 1 4 | 13 208 | 40585 | -0.061822 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | -0.063142 |
| 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | -0.053360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9180
Printed all single excitations greater than 0.192773
Printed all double excitations greater than 0.053278
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= 0.408924
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326073 8.872888
2 0.343362 9.343357
3 0.408923 11.127373
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 -106.756308176305211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5233 %
Double Excitation Contribution : 7.4767 %
||T1||/||T2|| : 3.5178
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 | | 0.726195 |
| 1 3 | 3 1 | 143 | | 0.518542 |
| 1 3 | 6 1 | 146 | | -0.208380 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | -0.063387 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.055367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9202
Printed all single excitations greater than 0.192378
Printed all double excitations greater than 0.054687
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2603 %
Double Excitation Contribution : 7.7397 %
||T1||/||T2|| : 3.4526
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 | | 0.753542 |
| 3 1 | 2 4 | 95 | | -0.514094 |
| 3 1 | 3 4 | 96 | | -0.200064 |
| 3 1 | 4 4 | 97 | | 0.198104 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.056395 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.059465 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | -0.057776 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | 26826 | -0.056794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.192104
Printed all double excitations greater than 0.055641
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9037 %
Double Excitation Contribution : 7.0963 %
||T1||/||T2|| : 3.6183
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 | | 0.794512 |
| 1 3 | 4 1 | 144 | | -0.401875 |
| 1 3 | 7 1 | 147 | | -0.198271 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 40 1 4 | 13 208 | 40585 | -0.061822 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | -0.063142 |
| 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | -0.053360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9180
Printed all single excitations greater than 0.192773
Printed all double excitations greater than 0.053278
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= 0.343362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326058 8.872489
2 0.343400 9.344393
Converged root to diff. -0.000038 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.821831464790407
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6525 %
Double Excitation Contribution : 7.3475 %
||T1||/||T2|| : 3.5511
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 | | 0.726765 |
| 1 3 | 3 1 | 143 | | 0.518863 |
| 1 3 | 6 1 | 146 | | -0.208477 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | -0.062756 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.055008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9208
Printed all single excitations greater than 0.192512
Printed all double excitations greater than 0.054213
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4138 %
Double Excitation Contribution : 7.5862 %
||T1||/||T2|| : 3.4903
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 | | 0.754237 |
| 3 1 | 2 4 | 95 | | -0.514424 |
| 3 1 | 3 4 | 96 | | -0.200242 |
| 3 1 | 4 4 | 97 | | 0.198206 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.055375 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.058881 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | -0.056917 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | 26826 | -0.055917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.192264
Printed all double excitations greater than 0.055086
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.326058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326056 8.872433
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 -106.839175676678906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6846 %
Double Excitation Contribution : 7.3154 %
||T1||/||T2|| : 3.5595
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 | | 0.726886 |
| 1 3 | 3 1 | 143 | | 0.518949 |
| 1 3 | 6 1 | 146 | | -0.208512 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | -0.062598 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.054915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9209
Printed all single excitations greater than 0.192546
Printed all double excitations greater than 0.054094
*******************************************************************************
--------------------------
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= 0.406736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3231104193 8.7922817606
2 0.3416037178 9.2955100119
3 0.4067198751 11.0674107863
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.842121187502656
@@ 3 2 -106.823627888983012
@@ 3 3 -106.758511731691698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4740 %
Double Excitation Contribution (+/-): 0.6988 % / 1.8272 %
||T1||/||T2|| : 6.2119
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 | | 0.731308 |
| 1 3 | 3 1 | 143 | | 0.530963 |
| 1 3 | 6 1 | 146 | | -0.214665 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.007194 |
| 3 1 1 1 | 29 38 1 4 | 29 206 | (-) 40209 | 0.009017 |
| 3 1 1 1 | 30 38 1 4 | 30 206 | (-) 40210 | -0.007606 |
| 3 1 1 1 | 31 38 1 4 | 31 206 | (-) 40211 | 0.009058 |
| 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | 0.022529 |
| 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.022172 |
| 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | -0.015875 |
| 3 1 1 1 | 18 38 2 4 | 49 206 | (-) 40229 | 0.010980 |
| 3 1 1 1 | 27 38 2 4 | 58 206 | (-) 40238 | 0.007970 |
| 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.012102 |
| 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.022589 |
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.020477 |
| 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | 0.027296 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.023177 |
| 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | -0.017353 |
| 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | 0.014812 |
| 3 1 1 1 | 4 38 4 4 | 97 206 | (-) 40277 | 0.009725 |
| 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | 0.007965 |
| 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.012606 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.023866 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.022816 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | 0.030135 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.027283 |
| 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | -0.020344 |
| 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | -0.006741 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | -0.006564 |
| 3 1 1 1 | 13 41 1 4 | 13 209 | (-) 40781 | 0.006372 |
| 3 1 1 1 | 15 41 1 4 | 15 209 | (-) 40783 | 0.006573 |
| 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | 0.015407 |
| 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | 0.015359 |
| 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | -0.010858 |
| 3 1 1 1 | 2 41 2 4 | 33 209 | (-) 40801 | 0.008163 |
| 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | 0.008567 |
| 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | -0.016302 |
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | -0.014110 |
| 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.020195 |
| 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | 0.015965 |
| 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | -0.013474 |
| 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.010754 |
| 3 1 1 1 | 19 41 3 4 | 81 209 | (-) 40849 | 0.007062 |
| 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | 0.008664 |
| 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | -0.016661 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.015723 |
| 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.021643 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | 0.018875 |
| 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | -0.015320 |
| 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.013218 |
| 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | 0.008732 |
| 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.007327 |
| 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.007196 |
| 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.007086 |
| 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | 0.018349 |
| 4 1 2 1 | 4 38 1 4 | 128 206 | (-) 40308 | 0.012107 |
| 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | 0.009967 |
| 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.008098 |
| 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.019708 |
| 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | 0.013479 |
| 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | 0.009047 |
| 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | 0.010088 |
| 1 1 3 1 | 52 37 1 4 | 192 205 | (-) 40176 | 0.006585 |
| 1 1 3 1 | 20 40 1 4 | 160 208 | (-) 40732 | 0.006532 |
| 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | 0.007327 |
| 1 1 3 1 | 4 45 1 4 | 144 213 | (-) 41696 | 0.006790 |
| 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | -0.008927 |
| 1 1 3 1 | 10 45 1 4 | 150 213 | (-) 41702 | 0.006688 |
| 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | -0.008719 |
| 1 1 3 1 | 40 45 1 4 | 180 213 | (-) 41732 | -0.006801 |
| 1 1 3 1 | 41 45 1 4 | 181 213 | (-) 41733 | 0.006996 |
| 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | 0.019144 |
| 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | 0.012454 |
| 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | 0.007697 |
| 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | -0.013560 |
| 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | -0.009128 |
| 3 2 1 2 | 3 11 3 1 | 65 235 | (+) 45929 | 0.009764 |
| 3 2 1 2 | 5 11 3 1 | 67 235 | (+) 45931 | 0.007257 |
| 3 2 1 2 | 29 24 3 1 | 91 248 | (+) 48503 | 0.006679 |
| 1 2 3 2 | 1 22 1 1 | 141 246 | (-) 48161 | 0.007194 |
| 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.019595 |
| 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | -0.013364 |
| 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | 0.023613 |
| 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.016861 |
| 4 1 1 2 | 12 30 4 1 | 60 154 | (+) 75394 | -0.006761 |
| 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.020006 |
| 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | 0.013402 |
| 4 1 1 2 | 7 44 4 1 | 55 168 | (+) 77153 | 0.008088 |
| 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | -0.014833 |
| 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | -0.011432 |
| 3 1 2 2 | 5 47 1 1 | 69 171 | (+) 77545 | 0.006670 |
| 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.010547 |
| 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | 0.007006 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | -0.018161 |
| 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | -0.012107 |
| 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | 0.012358 |
| 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.008859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.197458
Printed all double excitations greater than 0.006357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1630 %
Double Excitation Contribution (+/-): 0.8826 % / 1.9543 %
||T1||/||T2|| : 5.8523
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 | | 0.759939 |
| 3 1 | 2 4 | 95 | | -0.535633 |
| 3 1 | 3 4 | 96 | | -0.213955 |
| 3 1 | 4 4 | 97 | | 0.216616 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.007365 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.010220 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.008129 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.011359 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.008479 |
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.010038 |
| 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.009802 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.009682 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.008490 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.028361 |
| 3 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | -0.007046 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.029982 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.012498 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.014378 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.023829 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.018711 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.023096 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.023232 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.028513 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.023402 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.026945 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.014539 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.017349 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.013825 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.016204 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.009241 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.011112 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.007253 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.009340 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.006764 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.018426 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.019782 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013956 |
| 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.010643 |
| 3 1 1 1 | 3 27 2 3 | 34 139 | (-) 27082 | -0.007481 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.008761 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.016471 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.014927 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.020052 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.017309 |
| 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.012920 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011029 |
| 3 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.007565 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.006925 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.015339 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.008836 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.014386 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.013162 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.019837 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.014704 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.017285 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.010667 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.013017 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009624 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011119 |
| 3 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.007636 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.006809 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.007644 |
| 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007450 |
| 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.006968 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.021411 |
| 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.015142 |
| 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.008517 |
| 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.011118 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.013282 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.024323 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.023251 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.028608 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.026829 |
| 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.017326 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.016131 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.011047 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | 0.009300 |
| 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | -0.006986 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | -0.007820 |
| 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.006984 |
| 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.007078 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.012394 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.022356 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.021272 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.025545 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.023449 |
| 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.014768 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.013654 |
| 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | 0.009073 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | 0.007122 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.008026 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.014965 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.013398 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.017883 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.014859 |
| 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | 0.011221 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.009320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.197143
Printed all double excitations greater than 0.006737
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4638 %
Double Excitation Contribution (+/-): 0.7314 % / 1.8048 %
||T1||/||T2|| : 6.1991
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 | | 0.790426 |
| 1 3 | 4 1 | 144 | | -0.425238 |
| 1 3 | 7 1 | 147 | | -0.218012 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 26 2 4 | 38 194 | (-) 37866 | -0.007719 |
| 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | 0.006625 |
| 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.006576 |
| 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | 0.008108 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.007037 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.006911 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | 0.008891 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.007441 |
| 3 1 1 1 | 8 39 3 4 | 70 207 | (-) 40446 | 0.009515 |
| 3 1 1 1 | 14 39 3 4 | 76 207 | (-) 40452 | 0.010665 |
| 3 1 1 1 | 24 39 3 4 | 86 207 | (-) 40462 | 0.007324 |
| 3 1 1 1 | 26 39 4 4 | 119 207 | (+) 40495 | -0.010414 |
| 3 1 1 1 | 26 39 4 4 | 119 207 | (-) 40495 | 0.009192 |
| 3 1 1 1 | 27 39 4 4 | 120 207 | (-) 40496 | -0.008623 |
| 3 1 1 1 | 28 39 4 4 | 121 207 | (-) 40497 | 0.008703 |
| 3 1 1 1 | 31 39 4 4 | 124 207 | (-) 40500 | 0.007718 |
| 3 1 1 1 | 10 40 1 4 | 10 208 | (-) 40582 | 0.013617 |
| 3 1 1 1 | 11 40 1 4 | 11 208 | (-) 40583 | -0.025387 |
| 3 1 1 1 | 12 40 1 4 | 12 208 | (-) 40584 | -0.025103 |
| 3 1 1 1 | 13 40 1 4 | 13 208 | (-) 40585 | 0.030755 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.030768 |
| 3 1 1 1 | 17 40 1 4 | 17 208 | (-) 40589 | -0.019183 |
| 3 1 1 1 | 18 40 1 4 | 18 208 | (-) 40590 | -0.009307 |
| 3 1 1 1 | 19 40 1 4 | 19 208 | (-) 40591 | 0.019581 |
| 3 1 1 1 | 22 40 1 4 | 22 208 | (-) 40594 | 0.012928 |
| 3 1 1 1 | 24 40 1 4 | 24 208 | (-) 40596 | 0.010325 |
| 3 1 1 1 | 26 40 1 4 | 26 208 | (-) 40598 | 0.009478 |
| 3 1 1 1 | 14 41 1 4 | 14 209 | (+) 40782 | 0.009463 |
| 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.006379 |
| 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.007022 |
| 3 1 1 1 | 16 42 4 4 | 109 210 | (-) 41073 | -0.012685 |
| 3 1 1 1 | 22 42 4 4 | 115 210 | (-) 41079 | -0.012731 |
| 3 1 1 1 | 25 42 4 4 | 118 210 | (-) 41082 | 0.009502 |
| 3 1 1 1 | 1 43 1 4 | 1 211 | (-) 41161 | 0.010667 |
| 3 1 1 1 | 3 43 1 4 | 3 211 | (-) 41163 | -0.010341 |
| 3 1 1 1 | 6 43 1 4 | 6 211 | (-) 41166 | -0.006878 |
| 3 1 1 1 | 12 47 2 4 | 43 215 | (-) 41987 | -0.007235 |
| 3 1 1 1 | 12 47 3 4 | 74 215 | (-) 42018 | -0.007730 |
| 3 1 1 1 | 16 48 1 4 | 16 216 | (+) 42156 | 0.007378 |
| 4 1 2 1 | 1 39 1 4 | 125 207 | (-) 40501 | 0.025553 |
| 4 1 2 1 | 7 39 1 4 | 131 207 | (-) 40507 | 0.025193 |
| 4 1 2 1 | 10 39 1 4 | 134 207 | (-) 40510 | -0.019005 |
| 4 1 2 1 | 15 39 1 4 | 139 207 | (-) 40515 | 0.011034 |
| 4 1 2 1 | 6 55 1 4 | 130 223 | (+) 43642 | 0.022395 |
| 4 1 2 1 | 8 55 1 4 | 132 223 | (+) 43644 | -0.011020 |
| 1 1 3 1 | 8 39 1 4 | 148 207 | (-) 40524 | 0.009273 |
| 1 1 3 1 | 35 39 1 4 | 175 207 | (-) 40551 | 0.012624 |
| 1 1 3 1 | 36 39 1 4 | 176 207 | (-) 40552 | -0.022572 |
| 1 1 3 1 | 37 39 1 4 | 177 207 | (-) 40553 | -0.023008 |
| 1 1 3 1 | 38 39 1 4 | 178 207 | (-) 40554 | 0.026126 |
| 1 1 3 1 | 41 39 1 4 | 181 207 | (-) 40557 | 0.026559 |
| 1 1 3 1 | 42 39 1 4 | 182 207 | (-) 40558 | -0.015152 |
| 1 1 3 1 | 43 39 1 4 | 183 207 | (-) 40559 | -0.007712 |
| 1 1 3 1 | 44 39 1 4 | 184 207 | (-) 40560 | 0.015634 |
| 1 1 3 1 | 47 39 1 4 | 187 207 | (-) 40563 | 0.010284 |
| 1 1 3 1 | 49 39 1 4 | 189 207 | (-) 40565 | 0.008130 |
| 1 1 3 1 | 51 39 1 4 | 191 207 | (-) 40567 | 0.007233 |
| 1 1 3 1 | 19 42 1 4 | 159 210 | (-) 41123 | -0.006487 |
| 1 1 3 1 | 20 42 1 4 | 160 210 | (-) 41124 | 0.011769 |
| 1 1 3 1 | 21 42 1 4 | 161 210 | (-) 41125 | 0.011695 |
| 1 1 3 1 | 22 42 1 4 | 162 210 | (-) 41126 | -0.014008 |
| 1 1 3 1 | 25 42 1 4 | 165 210 | (-) 41129 | -0.013612 |
| 1 1 3 1 | 26 42 1 4 | 166 210 | (-) 41130 | 0.008538 |
| 1 1 3 1 | 28 42 1 4 | 168 210 | (-) 41132 | -0.008305 |
| 1 1 3 1 | 50 42 1 4 | 190 210 | (-) 41154 | -0.006724 |
| 1 1 3 1 | 51 42 1 4 | 191 210 | (-) 41155 | 0.013286 |
| 1 1 3 1 | 52 42 1 4 | 192 210 | (-) 41156 | 0.011968 |
| 1 1 3 1 | 53 42 1 4 | 193 210 | (-) 41157 | -0.016499 |
| 1 1 3 1 | 56 42 1 4 | 196 210 | (-) 41160 | -0.015422 |
| 1 1 3 1 | 40 45 1 4 | 180 213 | (-) 41732 | -0.006803 |
| 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | 0.007150 |
| 1 1 3 1 | 38 46 1 4 | 178 214 | (+) 41926 | 0.021455 |
| 1 1 3 1 | 40 46 1 4 | 180 214 | (+) 41928 | -0.010173 |
| 1 1 3 1 | 49 46 1 4 | 189 214 | (-) 41937 | -0.006576 |
| 1 1 3 1 | 24 56 1 4 | 164 224 | (+) 43872 | 0.008143 |
| 3 2 1 2 | 8 4 1 1 | 8 228 | (+) 44500 | -0.016581 |
| 3 2 1 2 | 10 4 1 1 | 10 228 | (+) 44502 | 0.008114 |
| 3 2 1 2 | 4 11 3 1 | 66 235 | (+) 45930 | 0.009763 |
| 3 2 1 2 | 30 24 3 1 | 92 248 | (+) 48504 | 0.007913 |
| 1 2 3 2 | 2 22 1 1 | 142 246 | (-) 48162 | 0.007719 |
| 4 1 1 2 | 10 27 3 1 | 42 151 | (+) 74998 | -0.020715 |
| 4 1 1 2 | 12 27 3 1 | 44 151 | (+) 75000 | 0.010725 |
| 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | 0.007560 |
| 4 1 1 2 | 8 30 4 1 | 56 154 | (+) 75390 | 0.023246 |
| 4 1 1 2 | 10 30 4 1 | 58 154 | (+) 75392 | -0.012510 |
| 4 1 1 2 | 14 35 1 1 | 14 159 | (+) 75978 | 0.023305 |
| 4 1 1 2 | 16 35 1 1 | 16 159 | (+) 75980 | -0.011209 |
| 4 1 1 2 | 12 38 2 1 | 28 162 | (+) 76370 | -0.006709 |
| 4 1 1 2 | 8 44 4 1 | 56 168 | (+) 77154 | 0.008617 |
| 3 1 2 2 | 20 36 1 1 | 84 160 | (+) 76174 | -0.012701 |
| 3 1 2 2 | 22 36 1 1 | 86 160 | (+) 76176 | 0.007271 |
| 3 1 2 2 | 6 47 1 1 | 70 171 | (+) 77546 | 0.006744 |
| 2 1 3 2 | 3 25 1 1 | 98 149 | (+) 74802 | 0.011468 |
| 2 1 3 2 | 17 28 1 1 | 112 152 | (+) 75194 | -0.020357 |
| 2 1 3 2 | 19 28 1 1 | 114 152 | (+) 75196 | 0.009031 |
| 2 1 3 2 | 3 39 1 1 | 98 163 | (+) 76566 | 0.013124 |
| 2 1 3 2 | 5 39 1 1 | 100 163 | (+) 76568 | -0.006850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9337
Printed all single excitations greater than 0.197448
Printed all double excitations greater than 0.006370
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= 0.406720
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323110 8.792278
2 0.341604 9.295506
3 0.406720 11.067407
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.758511871460968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4740 %
Double Excitation Contribution (+/-): 0.6988 % / 1.8272 %
||T1||/||T2|| : 6.2119
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 | | 0.731308 |
| 1 3 | 3 1 | 143 | | 0.530963 |
| 1 3 | 6 1 | 146 | | -0.214665 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.007194 |
| 3 1 1 1 | 29 38 1 4 | 29 206 | (-) 40209 | 0.009017 |
| 3 1 1 1 | 30 38 1 4 | 30 206 | (-) 40210 | -0.007606 |
| 3 1 1 1 | 31 38 1 4 | 31 206 | (-) 40211 | 0.009058 |
| 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | 0.022529 |
| 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.022172 |
| 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | -0.015875 |
| 3 1 1 1 | 18 38 2 4 | 49 206 | (-) 40229 | 0.010980 |
| 3 1 1 1 | 27 38 2 4 | 58 206 | (-) 40238 | 0.007970 |
| 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.012102 |
| 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.022589 |
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.020477 |
| 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | 0.027296 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.023177 |
| 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | -0.017353 |
| 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | 0.014812 |
| 3 1 1 1 | 4 38 4 4 | 97 206 | (-) 40277 | 0.009725 |
| 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | 0.007965 |
| 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.012606 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.023866 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.022816 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | 0.030135 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.027283 |
| 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | -0.020344 |
| 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | -0.006741 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | -0.006564 |
| 3 1 1 1 | 13 41 1 4 | 13 209 | (-) 40781 | 0.006372 |
| 3 1 1 1 | 15 41 1 4 | 15 209 | (-) 40783 | 0.006573 |
| 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | 0.015407 |
| 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | 0.015359 |
| 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | -0.010858 |
| 3 1 1 1 | 2 41 2 4 | 33 209 | (-) 40801 | 0.008163 |
| 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | 0.008567 |
| 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | -0.016302 |
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | -0.014110 |
| 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.020195 |
| 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | 0.015965 |
| 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | -0.013474 |
| 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.010754 |
| 3 1 1 1 | 19 41 3 4 | 81 209 | (-) 40849 | 0.007062 |
| 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | 0.008664 |
| 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | -0.016661 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.015723 |
| 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.021643 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | 0.018875 |
| 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | -0.015320 |
| 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.013218 |
| 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | 0.008732 |
| 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.007327 |
| 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.007196 |
| 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.007086 |
| 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | 0.018349 |
| 4 1 2 1 | 4 38 1 4 | 128 206 | (-) 40308 | 0.012107 |
| 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | 0.009967 |
| 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.008098 |
| 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.019708 |
| 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | 0.013479 |
| 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | 0.009047 |
| 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | 0.010088 |
| 1 1 3 1 | 52 37 1 4 | 192 205 | (-) 40176 | 0.006585 |
| 1 1 3 1 | 20 40 1 4 | 160 208 | (-) 40732 | 0.006532 |
| 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | 0.007327 |
| 1 1 3 1 | 4 45 1 4 | 144 213 | (-) 41696 | 0.006790 |
| 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | -0.008927 |
| 1 1 3 1 | 10 45 1 4 | 150 213 | (-) 41702 | 0.006688 |
| 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | -0.008719 |
| 1 1 3 1 | 40 45 1 4 | 180 213 | (-) 41732 | -0.006801 |
| 1 1 3 1 | 41 45 1 4 | 181 213 | (-) 41733 | 0.006996 |
| 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | 0.019144 |
| 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | 0.012454 |
| 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | 0.007697 |
| 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | -0.013560 |
| 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | -0.009128 |
| 3 2 1 2 | 3 11 3 1 | 65 235 | (+) 45929 | 0.009764 |
| 3 2 1 2 | 5 11 3 1 | 67 235 | (+) 45931 | 0.007257 |
| 3 2 1 2 | 29 24 3 1 | 91 248 | (+) 48503 | 0.006679 |
| 1 2 3 2 | 1 22 1 1 | 141 246 | (-) 48161 | 0.007194 |
| 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.019595 |
| 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | -0.013364 |
| 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | 0.023613 |
| 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.016861 |
| 4 1 1 2 | 12 30 4 1 | 60 154 | (+) 75394 | -0.006761 |
| 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.020006 |
| 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | 0.013402 |
| 4 1 1 2 | 7 44 4 1 | 55 168 | (+) 77153 | 0.008088 |
| 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | -0.014833 |
| 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | -0.011432 |
| 3 1 2 2 | 5 47 1 1 | 69 171 | (+) 77545 | 0.006670 |
| 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.010547 |
| 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | 0.007006 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | -0.018161 |
| 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | -0.012107 |
| 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | 0.012358 |
| 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.008859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.197458
Printed all double excitations greater than 0.006357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1630 %
Double Excitation Contribution (+/-): 0.8826 % / 1.9543 %
||T1||/||T2|| : 5.8523
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 | | 0.759939 |
| 3 1 | 2 4 | 95 | | -0.535633 |
| 3 1 | 3 4 | 96 | | -0.213955 |
| 3 1 | 4 4 | 97 | | 0.216616 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.007365 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.010220 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.008129 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.011359 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.008479 |
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.010038 |
| 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.009802 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.009682 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.008490 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.028361 |
| 3 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | -0.007046 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.029982 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.012498 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.014378 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.023829 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.018711 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.023096 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.023232 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.028513 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.023402 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.026945 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.014539 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.017349 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.013825 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.016204 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.009241 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.011112 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.007253 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.009340 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.006764 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.018426 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.019782 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013956 |
| 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.010643 |
| 3 1 1 1 | 3 27 2 3 | 34 139 | (-) 27082 | -0.007481 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.008761 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.016471 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.014927 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.020052 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.017309 |
| 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.012920 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011029 |
| 3 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.007565 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.006925 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.015339 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.008836 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.014386 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.013162 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.019837 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.014704 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.017285 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.010667 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.013017 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009624 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011119 |
| 3 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.007636 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.006809 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.007644 |
| 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007450 |
| 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.006968 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.021411 |
| 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.015142 |
| 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.008517 |
| 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.011118 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.013282 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.024323 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.023251 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.028608 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.026829 |
| 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.017326 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.016131 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.011047 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | 0.009300 |
| 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | -0.006986 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | -0.007820 |
| 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.006984 |
| 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.007078 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.012394 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.022356 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.021272 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.025545 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.023449 |
| 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.014768 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.013654 |
| 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | 0.009073 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | 0.007122 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.008026 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.014965 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.013398 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.017883 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.014859 |
| 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | 0.011221 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.009320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.197143
Printed all double excitations greater than 0.006737
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4638 %
Double Excitation Contribution (+/-): 0.7314 % / 1.8048 %
||T1||/||T2|| : 6.1991
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 | | 0.790426 |
| 1 3 | 4 1 | 144 | | -0.425238 |
| 1 3 | 7 1 | 147 | | -0.218012 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 26 2 4 | 38 194 | (-) 37866 | -0.007719 |
| 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | 0.006625 |
| 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.006576 |
| 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | 0.008108 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.007037 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.006911 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | 0.008891 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.007441 |
| 3 1 1 1 | 8 39 3 4 | 70 207 | (-) 40446 | 0.009515 |
| 3 1 1 1 | 14 39 3 4 | 76 207 | (-) 40452 | 0.010665 |
| 3 1 1 1 | 24 39 3 4 | 86 207 | (-) 40462 | 0.007324 |
| 3 1 1 1 | 26 39 4 4 | 119 207 | (+) 40495 | -0.010414 |
| 3 1 1 1 | 26 39 4 4 | 119 207 | (-) 40495 | 0.009192 |
| 3 1 1 1 | 27 39 4 4 | 120 207 | (-) 40496 | -0.008623 |
| 3 1 1 1 | 28 39 4 4 | 121 207 | (-) 40497 | 0.008703 |
| 3 1 1 1 | 31 39 4 4 | 124 207 | (-) 40500 | 0.007718 |
| 3 1 1 1 | 10 40 1 4 | 10 208 | (-) 40582 | 0.013617 |
| 3 1 1 1 | 11 40 1 4 | 11 208 | (-) 40583 | -0.025387 |
| 3 1 1 1 | 12 40 1 4 | 12 208 | (-) 40584 | -0.025103 |
| 3 1 1 1 | 13 40 1 4 | 13 208 | (-) 40585 | 0.030755 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.030768 |
| 3 1 1 1 | 17 40 1 4 | 17 208 | (-) 40589 | -0.019183 |
| 3 1 1 1 | 18 40 1 4 | 18 208 | (-) 40590 | -0.009307 |
| 3 1 1 1 | 19 40 1 4 | 19 208 | (-) 40591 | 0.019581 |
| 3 1 1 1 | 22 40 1 4 | 22 208 | (-) 40594 | 0.012928 |
| 3 1 1 1 | 24 40 1 4 | 24 208 | (-) 40596 | 0.010325 |
| 3 1 1 1 | 26 40 1 4 | 26 208 | (-) 40598 | 0.009478 |
| 3 1 1 1 | 14 41 1 4 | 14 209 | (+) 40782 | 0.009463 |
| 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.006379 |
| 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.007022 |
| 3 1 1 1 | 16 42 4 4 | 109 210 | (-) 41073 | -0.012685 |
| 3 1 1 1 | 22 42 4 4 | 115 210 | (-) 41079 | -0.012731 |
| 3 1 1 1 | 25 42 4 4 | 118 210 | (-) 41082 | 0.009502 |
| 3 1 1 1 | 1 43 1 4 | 1 211 | (-) 41161 | 0.010667 |
| 3 1 1 1 | 3 43 1 4 | 3 211 | (-) 41163 | -0.010341 |
| 3 1 1 1 | 6 43 1 4 | 6 211 | (-) 41166 | -0.006878 |
| 3 1 1 1 | 12 47 2 4 | 43 215 | (-) 41987 | -0.007235 |
| 3 1 1 1 | 12 47 3 4 | 74 215 | (-) 42018 | -0.007730 |
| 3 1 1 1 | 16 48 1 4 | 16 216 | (+) 42156 | 0.007378 |
| 4 1 2 1 | 1 39 1 4 | 125 207 | (-) 40501 | 0.025553 |
| 4 1 2 1 | 7 39 1 4 | 131 207 | (-) 40507 | 0.025193 |
| 4 1 2 1 | 10 39 1 4 | 134 207 | (-) 40510 | -0.019005 |
| 4 1 2 1 | 15 39 1 4 | 139 207 | (-) 40515 | 0.011034 |
| 4 1 2 1 | 6 55 1 4 | 130 223 | (+) 43642 | 0.022395 |
| 4 1 2 1 | 8 55 1 4 | 132 223 | (+) 43644 | -0.011020 |
| 1 1 3 1 | 8 39 1 4 | 148 207 | (-) 40524 | 0.009273 |
| 1 1 3 1 | 35 39 1 4 | 175 207 | (-) 40551 | 0.012624 |
| 1 1 3 1 | 36 39 1 4 | 176 207 | (-) 40552 | -0.022572 |
| 1 1 3 1 | 37 39 1 4 | 177 207 | (-) 40553 | -0.023008 |
| 1 1 3 1 | 38 39 1 4 | 178 207 | (-) 40554 | 0.026126 |
| 1 1 3 1 | 41 39 1 4 | 181 207 | (-) 40557 | 0.026559 |
| 1 1 3 1 | 42 39 1 4 | 182 207 | (-) 40558 | -0.015152 |
| 1 1 3 1 | 43 39 1 4 | 183 207 | (-) 40559 | -0.007712 |
| 1 1 3 1 | 44 39 1 4 | 184 207 | (-) 40560 | 0.015634 |
| 1 1 3 1 | 47 39 1 4 | 187 207 | (-) 40563 | 0.010284 |
| 1 1 3 1 | 49 39 1 4 | 189 207 | (-) 40565 | 0.008130 |
| 1 1 3 1 | 51 39 1 4 | 191 207 | (-) 40567 | 0.007233 |
| 1 1 3 1 | 19 42 1 4 | 159 210 | (-) 41123 | -0.006487 |
| 1 1 3 1 | 20 42 1 4 | 160 210 | (-) 41124 | 0.011769 |
| 1 1 3 1 | 21 42 1 4 | 161 210 | (-) 41125 | 0.011695 |
| 1 1 3 1 | 22 42 1 4 | 162 210 | (-) 41126 | -0.014008 |
| 1 1 3 1 | 25 42 1 4 | 165 210 | (-) 41129 | -0.013612 |
| 1 1 3 1 | 26 42 1 4 | 166 210 | (-) 41130 | 0.008538 |
| 1 1 3 1 | 28 42 1 4 | 168 210 | (-) 41132 | -0.008305 |
| 1 1 3 1 | 50 42 1 4 | 190 210 | (-) 41154 | -0.006724 |
| 1 1 3 1 | 51 42 1 4 | 191 210 | (-) 41155 | 0.013286 |
| 1 1 3 1 | 52 42 1 4 | 192 210 | (-) 41156 | 0.011968 |
| 1 1 3 1 | 53 42 1 4 | 193 210 | (-) 41157 | -0.016499 |
| 1 1 3 1 | 56 42 1 4 | 196 210 | (-) 41160 | -0.015422 |
| 1 1 3 1 | 40 45 1 4 | 180 213 | (-) 41732 | -0.006803 |
| 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | 0.007150 |
| 1 1 3 1 | 38 46 1 4 | 178 214 | (+) 41926 | 0.021455 |
| 1 1 3 1 | 40 46 1 4 | 180 214 | (+) 41928 | -0.010173 |
| 1 1 3 1 | 49 46 1 4 | 189 214 | (-) 41937 | -0.006576 |
| 1 1 3 1 | 24 56 1 4 | 164 224 | (+) 43872 | 0.008143 |
| 3 2 1 2 | 8 4 1 1 | 8 228 | (+) 44500 | -0.016581 |
| 3 2 1 2 | 10 4 1 1 | 10 228 | (+) 44502 | 0.008114 |
| 3 2 1 2 | 4 11 3 1 | 66 235 | (+) 45930 | 0.009763 |
| 3 2 1 2 | 30 24 3 1 | 92 248 | (+) 48504 | 0.007913 |
| 1 2 3 2 | 2 22 1 1 | 142 246 | (-) 48162 | 0.007719 |
| 4 1 1 2 | 10 27 3 1 | 42 151 | (+) 74998 | -0.020715 |
| 4 1 1 2 | 12 27 3 1 | 44 151 | (+) 75000 | 0.010725 |
| 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | 0.007560 |
| 4 1 1 2 | 8 30 4 1 | 56 154 | (+) 75390 | 0.023246 |
| 4 1 1 2 | 10 30 4 1 | 58 154 | (+) 75392 | -0.012510 |
| 4 1 1 2 | 14 35 1 1 | 14 159 | (+) 75978 | 0.023305 |
| 4 1 1 2 | 16 35 1 1 | 16 159 | (+) 75980 | -0.011209 |
| 4 1 1 2 | 12 38 2 1 | 28 162 | (+) 76370 | -0.006709 |
| 4 1 1 2 | 8 44 4 1 | 56 168 | (+) 77154 | 0.008617 |
| 3 1 2 2 | 20 36 1 1 | 84 160 | (+) 76174 | -0.012701 |
| 3 1 2 2 | 22 36 1 1 | 86 160 | (+) 76176 | 0.007271 |
| 3 1 2 2 | 6 47 1 1 | 70 171 | (+) 77546 | 0.006744 |
| 2 1 3 2 | 3 25 1 1 | 98 149 | (+) 74802 | 0.011468 |
| 2 1 3 2 | 17 28 1 1 | 112 152 | (+) 75194 | -0.020357 |
| 2 1 3 2 | 19 28 1 1 | 114 152 | (+) 75196 | 0.009031 |
| 2 1 3 2 | 3 39 1 1 | 98 163 | (+) 76566 | 0.013124 |
| 2 1 3 2 | 5 39 1 1 | 100 163 | (+) 76568 | -0.006850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9337
Printed all single excitations greater than 0.197448
Printed all double excitations greater than 0.006370
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= 0.341604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323056 8.790809
2 0.341610 9.295689
Converged root to diff. -0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.823621314581146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5232 %
Double Excitation Contribution (+/-): 0.6824 % / 1.7945 %
||T1||/||T2|| : 6.2749
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 | | 0.731546 |
| 1 3 | 3 1 | 143 | | 0.531087 |
| 1 3 | 6 1 | 146 | | -0.214701 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.007186 |
| 3 1 1 1 | 29 38 1 4 | 29 206 | (-) 40209 | 0.008728 |
| 3 1 1 1 | 30 38 1 4 | 30 206 | (-) 40210 | -0.007389 |
| 3 1 1 1 | 31 38 1 4 | 31 206 | (-) 40211 | 0.008803 |
| 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | 0.022075 |
| 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.021931 |
| 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | -0.015790 |
| 3 1 1 1 | 18 38 2 4 | 49 206 | (-) 40229 | 0.010944 |
| 3 1 1 1 | 27 38 2 4 | 58 206 | (-) 40238 | 0.007986 |
| 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.011846 |
| 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.022182 |
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.020148 |
| 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | 0.026943 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.022977 |
| 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | -0.017221 |
| 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | 0.014767 |
| 3 1 1 1 | 4 38 4 4 | 97 206 | (-) 40277 | 0.009712 |
| 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | 0.007964 |
| 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.012383 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.023506 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.022518 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | 0.029815 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.027096 |
| 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | -0.020223 |
| 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | -0.006720 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | -0.006524 |
| 3 1 1 1 | 15 41 1 4 | 15 209 | (-) 40783 | 0.006400 |
| 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | 0.015110 |
| 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | 0.015202 |
| 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | -0.010804 |
| 3 1 1 1 | 2 41 2 4 | 33 209 | (-) 40801 | 0.008138 |
| 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | 0.008396 |
| 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | -0.016029 |
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | -0.013893 |
| 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.019957 |
| 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | 0.015835 |
| 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | -0.013381 |
| 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.010723 |
| 3 1 1 1 | 19 41 3 4 | 81 209 | (-) 40849 | 0.007052 |
| 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | 0.008517 |
| 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | -0.016422 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.015525 |
| 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.021426 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | 0.018752 |
| 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | -0.015234 |
| 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.013187 |
| 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | 0.008722 |
| 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.007325 |
| 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.007019 |
| 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.007044 |
| 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | 0.018305 |
| 4 1 2 1 | 4 38 1 4 | 128 206 | (-) 40308 | 0.012093 |
| 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | 0.009966 |
| 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.008115 |
| 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.019458 |
| 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | 0.013314 |
| 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | 0.009006 |
| 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | 0.010066 |
| 1 1 3 1 | 52 37 1 4 | 192 205 | (-) 40176 | 0.006591 |
| 1 1 3 1 | 20 40 1 4 | 160 208 | (-) 40732 | 0.006503 |
| 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | 0.007311 |
| 1 1 3 1 | 4 45 1 4 | 144 213 | (-) 41696 | 0.006686 |
| 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | -0.008836 |
| 1 1 3 1 | 10 45 1 4 | 150 213 | (-) 41702 | 0.006650 |
| 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | -0.008636 |
| 1 1 3 1 | 40 45 1 4 | 180 213 | (-) 41732 | -0.006759 |
| 1 1 3 1 | 41 45 1 4 | 181 213 | (-) 41733 | 0.006960 |
| 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | 0.018709 |
| 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | 0.012178 |
| 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | 0.007676 |
| 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | -0.013472 |
| 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | -0.009071 |
| 3 2 1 2 | 3 11 3 1 | 65 235 | (+) 45929 | 0.009728 |
| 3 2 1 2 | 5 11 3 1 | 67 235 | (+) 45931 | 0.007230 |
| 3 2 1 2 | 29 24 3 1 | 91 248 | (+) 48503 | 0.006696 |
| 1 2 3 2 | 1 22 1 1 | 141 246 | (-) 48161 | 0.007186 |
| 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.019173 |
| 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | -0.013088 |
| 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | 0.023248 |
| 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.016617 |
| 4 1 1 2 | 12 30 4 1 | 60 154 | (+) 75394 | -0.006670 |
| 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.019801 |
| 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | 0.013270 |
| 4 1 1 2 | 7 44 4 1 | 55 168 | (+) 77153 | 0.008075 |
| 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | -0.014699 |
| 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | -0.011337 |
| 3 1 2 2 | 5 47 1 1 | 69 171 | (+) 77545 | 0.006670 |
| 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.010281 |
| 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | 0.006834 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | -0.017819 |
| 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | -0.011885 |
| 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | 0.012313 |
| 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.008828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.197508
Printed all double excitations greater than 0.006295
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2248 %
Double Excitation Contribution (+/-): 0.8610 % / 1.9143 %
||T1||/||T2|| : 5.9189
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 | | 0.760310 |
| 3 1 | 2 4 | 95 | | -0.535727 |
| 3 1 | 3 4 | 96 | | -0.214012 |
| 3 1 | 4 4 | 97 | | 0.216581 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.007320 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.010169 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.008107 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.011332 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.008487 |
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.009748 |
| 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.009560 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.009424 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.008362 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.027843 |
| 3 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | -0.006982 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.029683 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.012169 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.014042 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.023321 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.018336 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.022689 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.022827 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.028074 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.023141 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.026689 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.014386 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.017189 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.013770 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.016149 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.009225 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.011093 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.007254 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.009337 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.018121 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.019602 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013892 |
| 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.010609 |
| 3 1 1 1 | 3 27 2 3 | 34 139 | (-) 27082 | -0.007490 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.008577 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.016175 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.014688 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.019788 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.017157 |
| 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.012814 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.010992 |
| 3 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.007550 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.006729 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.015047 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.008671 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.014155 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.012967 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.019582 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.014551 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.017138 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.010569 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.012912 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009586 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011082 |
| 3 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.007621 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.006728 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.007596 |
| 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007388 |
| 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.006916 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.021308 |
| 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.015095 |
| 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.008506 |
| 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.011140 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.012964 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.023813 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.022838 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.028164 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.026570 |
| 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.017166 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.016076 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.011030 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | 0.009298 |
| 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | -0.006953 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | -0.007801 |
| 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.006942 |
| 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.007041 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.012054 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.021821 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.020840 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.025091 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.023188 |
| 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.014610 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.013601 |
| 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | 0.009057 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | 0.007124 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.007828 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.014651 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.013148 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.017610 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.014707 |
| 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | 0.011116 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.009283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.197205
Printed all double excitations greater than 0.006664
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.323056
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323045 8.790507
Converged root to diff. 0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.842186395819894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5364 %
Double Excitation Contribution (+/-): 0.6780 % / 1.7856 %
||T1||/||T2|| : 6.2922
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 | | 0.731567 |
| 1 3 | 3 1 | 143 | | 0.531121 |
| 1 3 | 6 1 | 146 | | -0.214721 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.007185 |
| 3 1 1 1 | 29 38 1 4 | 29 206 | (-) 40209 | 0.008652 |
| 3 1 1 1 | 30 38 1 4 | 30 206 | (-) 40210 | -0.007333 |
| 3 1 1 1 | 31 38 1 4 | 31 206 | (-) 40211 | 0.008735 |
| 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | 0.021952 |
| 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.021863 |
| 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | -0.015765 |
| 3 1 1 1 | 18 38 2 4 | 49 206 | (-) 40229 | 0.010932 |
| 3 1 1 1 | 27 38 2 4 | 58 206 | (-) 40238 | 0.007991 |
| 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.011776 |
| 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.022070 |
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.020057 |
| 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | 0.026845 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.022921 |
| 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | -0.017185 |
| 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | 0.014755 |
| 3 1 1 1 | 4 38 4 4 | 97 206 | (-) 40277 | 0.009709 |
| 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | 0.007965 |
| 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.012323 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.023408 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.022435 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | 0.029726 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.027043 |
| 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | -0.020188 |
| 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | -0.006712 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | -0.006514 |
| 3 1 1 1 | 15 41 1 4 | 15 209 | (-) 40783 | 0.006355 |
| 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | 0.015031 |
| 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | 0.015158 |
| 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | -0.010788 |
| 3 1 1 1 | 2 41 2 4 | 33 209 | (-) 40801 | 0.008128 |
| 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | 0.008350 |
| 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | -0.015955 |
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | -0.013836 |
| 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.019891 |
| 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | 0.015800 |
| 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | -0.013355 |
| 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.010714 |
| 3 1 1 1 | 19 41 3 4 | 81 209 | (-) 40849 | 0.007049 |
| 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | 0.008478 |
| 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | -0.016358 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.015472 |
| 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.021367 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | 0.018717 |
| 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | -0.015210 |
| 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.013178 |
| 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | 0.008719 |
| 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.007324 |
| 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.006974 |
| 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.007031 |
| 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | 0.018292 |
| 4 1 2 1 | 4 38 1 4 | 128 206 | (-) 40308 | 0.012089 |
| 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | 0.009966 |
| 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.008119 |
| 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.019388 |
| 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | 0.013269 |
| 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | 0.008992 |
| 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | 0.010058 |
| 1 1 3 1 | 52 37 1 4 | 192 205 | (-) 40176 | 0.006592 |
| 1 1 3 1 | 20 40 1 4 | 160 208 | (-) 40732 | 0.006494 |
| 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | 0.007305 |
| 1 1 3 1 | 4 45 1 4 | 144 213 | (-) 41696 | 0.006659 |
| 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | -0.008812 |
| 1 1 3 1 | 10 45 1 4 | 150 213 | (-) 41702 | 0.006639 |
| 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | -0.008614 |
| 1 1 3 1 | 40 45 1 4 | 180 213 | (-) 41732 | -0.006748 |
| 1 1 3 1 | 41 45 1 4 | 181 213 | (-) 41733 | 0.006950 |
| 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | 0.018593 |
| 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | 0.012107 |
| 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | 0.007667 |
| 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | -0.013446 |
| 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | -0.009054 |
| 3 2 1 2 | 3 11 3 1 | 65 235 | (+) 45929 | 0.009716 |
| 3 2 1 2 | 5 11 3 1 | 67 235 | (+) 45931 | 0.007221 |
| 3 2 1 2 | 29 24 3 1 | 91 248 | (+) 48503 | 0.006701 |
| 1 2 3 2 | 1 22 1 1 | 141 246 | (-) 48161 | 0.007185 |
| 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.019061 |
| 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | -0.013016 |
| 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | 0.023149 |
| 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.016551 |
| 4 1 1 2 | 12 30 4 1 | 60 154 | (+) 75394 | -0.006645 |
| 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.019744 |
| 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | 0.013233 |
| 4 1 1 2 | 7 44 4 1 | 55 168 | (+) 77153 | 0.008071 |
| 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | -0.014663 |
| 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | -0.011311 |
| 3 1 2 2 | 5 47 1 1 | 69 171 | (+) 77545 | 0.006670 |
| 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.010211 |
| 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | 0.006790 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | -0.017727 |
| 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | -0.011828 |
| 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | 0.012301 |
| 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.008819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.197521
Printed all double excitations greater than 0.006278
*******************************************************************************
--------------------------
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= 0.452574
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3978221637 10.8252917424
2 0.3992880466 10.8651804454
3 0.4498427366 12.2408435405
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.767409443104242
@@ 4 2 -106.765943560198778
@@ 4 3 -106.715388870128280
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8382 %
Double Excitation Contribution : 7.1618 %
||T1||/||T2|| : 3.6004
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 | | 0.535454 |
| 2 3 | 2 1 | 97 | | -0.365531 |
| 3 2 | 1 1 | 65 | | 0.535454 |
| 3 2 | 2 1 | 66 | | -0.365531 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.013123 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.014543 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.019715 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036041 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.034858 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.043772 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.041451 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.027957 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.011167 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.026701 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.017598 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.014183 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012205 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.018748 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.033062 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.031409 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.038362 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.035578 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.023017 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.021490 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.014139 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.011311 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.013767 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024646 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.022508 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.030206 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.026504 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.020137 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.017853 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.011752 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.034156 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.033374 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.024287 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.015347 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | -0.011923 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.018748 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.033062 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.031409 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.038362 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.035578 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.023017 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.021490 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.020943 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.020828 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.014871 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.017853 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.011752 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.010730 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.012993 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.011965 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.012587 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.034156 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.033374 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.024287 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.013796 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.023197 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.020170 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.027093 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.022467 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.017279 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.014486 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.010730 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.013123 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.014543 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.014139 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.011311 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.019715 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036041 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.034858 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.043772 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.041451 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.027957 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.011167 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.026701 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.013796 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.023197 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.020170 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.027093 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.022467 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.017279 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.015347 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | -0.011923 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.020943 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.020828 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.014871 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.011270 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.012993 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.011965 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | -0.012587 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.017598 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.014183 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012205 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.014486 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.013767 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.024646 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.022508 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.030206 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.026504 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.020137 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.011270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.192705
Printed all double excitations greater than 0.010705
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0158 %
Double Excitation Contribution : 6.9842 %
||T1||/||T2|| : 3.6494
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 | | -0.538596 |
| 2 3 | 2 1 | 97 | | 0.363176 |
| 3 2 | 1 1 | 65 | | 0.538596 |
| 3 2 | 2 1 | 66 | | -0.363176 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | -0.010647 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | -0.010647 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | 0.010647 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | -0.010647 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.013173 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.014611 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.018770 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.035450 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.034673 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.043630 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.041513 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.027955 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.011229 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.026757 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.017633 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.014209 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012242 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.018770 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.033148 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.031533 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.038543 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.035796 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.023163 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.021637 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.014241 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.011404 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.011206 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.022732 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.021444 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.029231 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.025920 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.019719 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.017544 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.011546 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.034364 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.033565 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.024422 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | 0.015427 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | 0.011982 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.018770 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.033148 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.031533 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.038543 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.035796 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.023163 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.021637 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.020786 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.020661 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.014745 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.017544 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | -0.011546 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.013092 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.012037 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.012685 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.034364 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.033565 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.024422 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.013508 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.022732 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.019903 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.026724 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.022332 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.017170 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.014431 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.013173 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.014611 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.014241 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.011404 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.018770 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.035450 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.034673 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.043630 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.041513 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.027955 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.011229 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.026757 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.013508 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.022732 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.019903 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.026724 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.022332 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.017170 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.015427 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | -0.011982 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.020786 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.020661 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.014745 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.013092 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | -0.012037 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.012685 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.017633 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.014209 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012242 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.014431 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.011206 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.022732 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.021444 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.029231 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.025920 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.019719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.192889
Printed all double excitations greater than 0.010571
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1487 %
Double Excitation Contribution : 7.8513 %
||T1||/||T2|| : 3.4259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | -0.944272 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.069095 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.073748 |
| 4 1 1 1 | 1 56 1 2 | 1 112 | 52403 | 0.070803 |
| 4 1 1 1 | 4 56 1 2 | 4 112 | 52406 | 0.066951 |
| 3 1 2 1 | 30 55 1 2 | 94 111 | 52370 | -0.059580 |
| 3 1 2 1 | 31 55 1 2 | 95 111 | 52371 | -0.057109 |
| 2 1 3 1 | 1 55 1 2 | 96 111 | 52372 | 0.070803 |
| 2 1 3 1 | 4 55 1 2 | 99 111 | 52375 | 0.066951 |
| 2 1 3 1 | 30 55 1 2 | 125 111 | 52401 | -0.059580 |
| 2 1 3 1 | 31 55 1 2 | 126 111 | 52402 | -0.057109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.191988
Printed all double excitations greater than 0.056040
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= 0.449843
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397822 10.825296
2 0.399288 10.865182
3 0.449847 12.240956
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.715384723812335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8433 %
Double Excitation Contribution : 7.1567 %
||T1||/||T2|| : 3.6018
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 | | 0.535478 |
| 2 3 | 2 1 | 97 | | -0.365533 |
| 3 2 | 1 1 | 65 | | 0.535478 |
| 3 2 | 2 1 | 66 | | -0.365533 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.013120 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.014540 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.019702 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036019 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.034840 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.043753 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.041438 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.027951 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.011164 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.026698 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.017597 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.014182 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012206 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.018734 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.033040 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.031390 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.038343 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.035565 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.023011 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.021487 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.014138 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.011311 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.013760 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024634 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.022498 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.030194 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.026498 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.020132 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.017850 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.011751 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.034132 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.033359 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.024281 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.015344 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | -0.011924 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.018734 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.033040 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.031390 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.038343 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.035565 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.023011 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.021487 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.020930 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.020820 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.014867 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.017850 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.011751 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.010728 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.012979 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.011955 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.012575 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.034132 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.033359 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.024281 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.013788 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.023185 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.020160 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.027082 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.022460 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.017275 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.014484 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.010728 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.013120 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.014540 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.014138 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.011311 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.019702 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036019 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.034840 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.043753 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.041438 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.027951 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.011164 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.026698 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.013788 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.023185 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.020160 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.027082 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.022460 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.017275 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.015344 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | -0.011924 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.020930 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.020820 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.014867 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.011269 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.012979 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.011955 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | -0.012575 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.017597 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.014182 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012206 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.014484 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.013760 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.024634 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.022498 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.030194 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.026498 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.020132 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.011269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.192710
Printed all double excitations greater than 0.010701
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0209 %
Double Excitation Contribution : 6.9791 %
||T1||/||T2|| : 3.6508
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 | | -0.538621 |
| 2 3 | 2 1 | 97 | | 0.363173 |
| 3 2 | 1 1 | 65 | | 0.538621 |
| 3 2 | 2 1 | 66 | | -0.363173 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | -0.010647 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | -0.010647 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | 0.010647 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | -0.010647 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.013169 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.014608 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.018756 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.035427 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.034653 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.043614 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.041500 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.027949 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.011226 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.026754 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.017633 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.014210 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012244 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.018756 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.033126 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.031514 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.038525 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.035783 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.023158 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.021635 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.014241 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.011405 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.011200 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.022718 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.021433 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.029218 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.025910 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.019713 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.017541 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.011545 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.034338 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.033550 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.024417 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | 0.015423 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | 0.011984 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.018756 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.033126 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.031514 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.038525 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.035783 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.023158 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.021635 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.020773 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.020651 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.014741 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.017541 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | -0.011545 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.013078 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.012027 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.012672 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.034338 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.033550 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.024417 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.013500 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.022718 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.019892 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.026712 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.022324 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.017165 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.014429 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.013169 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.014608 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.014241 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.011405 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.018756 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.035427 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.034653 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.043614 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.041500 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.027949 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.011226 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.026754 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.013500 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.022718 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.019892 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.026712 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.022324 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.017165 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.015423 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | -0.011984 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.020773 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.020651 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.014741 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.013078 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | -0.012027 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.012672 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.017633 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.014210 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012244 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.014429 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.011200 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.022718 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.021433 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.029218 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.025910 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.019713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.192895
Printed all double excitations greater than 0.010567
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1554 %
Double Excitation Contribution : 7.8446 %
||T1||/||T2|| : 3.4275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | -0.944306 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.069046 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.073718 |
| 4 1 1 1 | 1 56 1 2 | 1 112 | 52403 | 0.070764 |
| 4 1 1 1 | 4 56 1 2 | 4 112 | 52406 | 0.066925 |
| 3 1 2 1 | 30 55 1 2 | 94 111 | 52370 | -0.059536 |
| 3 1 2 1 | 31 55 1 2 | 95 111 | 52371 | -0.057070 |
| 2 1 3 1 | 1 55 1 2 | 96 111 | 52372 | 0.070764 |
| 2 1 3 1 | 4 55 1 2 | 99 111 | 52375 | 0.066925 |
| 2 1 3 1 | 30 55 1 2 | 125 111 | 52401 | -0.059536 |
| 2 1 3 1 | 31 55 1 2 | 126 111 | 52402 | -0.057070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.191995
Printed all double excitations greater than 0.056016
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= 0.399288
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397803 10.824759
2 0.399263 10.864507
Converged root to diff. 0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.765968293862684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9342 %
Double Excitation Contribution : 7.0658 %
||T1||/||T2|| : 3.6267
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 | | 0.535821 |
| 2 3 | 2 1 | 97 | | -0.365648 |
| 3 2 | 1 1 | 65 | | 0.535821 |
| 3 2 | 2 1 | 66 | | -0.365648 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.013078 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.014520 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.019472 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.035634 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.034511 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.043413 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.041234 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.027832 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.011137 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.026659 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.017589 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.014187 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012230 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.018473 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.032605 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.031024 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.037965 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.035339 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.022880 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.021444 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.014127 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.011315 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.013649 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024427 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.022315 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.029998 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.026379 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.020055 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.017822 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.011742 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.033609 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.033082 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.024183 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.015310 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | -0.011948 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.018473 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.032605 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.031024 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.037965 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.035339 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.022880 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.021444 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.020636 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.020661 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.014809 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.017822 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.011742 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.010691 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.012679 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.011707 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.012307 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.033609 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.033082 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.024183 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.013662 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.022956 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.019960 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.026870 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.022333 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.017190 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.014454 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.010691 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.013078 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.014520 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.014127 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.011315 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.019472 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.035634 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.034511 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.043413 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.041234 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.027832 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.011137 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.026659 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.013662 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.022956 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.019960 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.026870 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.022333 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.017190 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.015310 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | -0.011948 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.020636 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.020661 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.014809 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.011230 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.012679 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.011707 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | -0.012307 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.017589 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.014187 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012230 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.014454 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.013649 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.024427 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.022315 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.029998 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.026379 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.020055 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.011230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.192805
Printed all double excitations greater than 0.010633
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1132 %
Double Excitation Contribution : 6.8868 %
||T1||/||T2|| : 3.6770
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 | | -0.538974 |
| 2 3 | 2 1 | 97 | | 0.363268 |
| 3 2 | 1 1 | 65 | | 0.538974 |
| 3 2 | 2 1 | 66 | | -0.363268 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | -0.010643 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | -0.010643 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | 0.010643 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | -0.010643 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.013127 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.014588 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.018489 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.035020 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.034316 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.043266 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.041294 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.027829 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.011198 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.026715 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.017625 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.014215 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012268 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.018489 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.032684 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.031142 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.038142 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.035555 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.023026 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.021592 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.014230 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.011409 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.011033 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.022481 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.021241 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.029015 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.025792 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.019634 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.017512 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.011535 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.033813 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.033272 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.024320 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | 0.015390 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | 0.012008 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.018489 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.032684 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.031142 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.038142 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.035555 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.023026 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.021592 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.020483 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.020494 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.014684 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.017512 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | -0.011535 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.012775 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.011778 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.012401 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.033813 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.033272 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.024320 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.013369 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.022481 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.019688 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.026494 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.022196 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.017079 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.014398 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.013127 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.014588 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.014230 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.011409 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.018489 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.035020 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.034316 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.043266 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.041294 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.027829 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.011198 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.026715 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.013369 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.022481 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.019688 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.026494 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.022196 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.017079 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.015390 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | -0.012008 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.020483 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.020494 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.014684 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.012775 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | -0.011778 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.012401 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.017625 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.014215 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012268 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.014398 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.011033 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.022481 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.021241 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.029015 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.025792 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.019634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.192990
Printed all double excitations greater than 0.010497
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.397803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397800 10.824681
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 -106.767431898769829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9342 %
Double Excitation Contribution : 7.0658 %
||T1||/||T2|| : 3.6267
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 | | 0.535821 |
| 2 3 | 2 1 | 97 | | -0.365648 |
| 3 2 | 1 1 | 65 | | 0.535821 |
| 3 2 | 2 1 | 66 | | -0.365648 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.013078 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.014520 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.019472 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.035634 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.034511 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.043413 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.041234 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.027832 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.011137 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.026659 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.017589 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.014187 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012230 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.018473 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.032605 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.031024 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.037965 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.035339 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.022880 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.021444 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.014127 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.011315 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.013649 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024427 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.022315 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.029998 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.026379 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.020055 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.017822 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.011742 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.033609 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.033082 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.024183 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.015310 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | -0.011948 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.018473 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.032605 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.031024 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.037965 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.035339 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.022880 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.021444 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.020636 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.020661 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.014809 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.017822 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.011742 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.010691 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.012679 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.011707 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.012307 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.033609 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.033082 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.024183 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.013662 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.022956 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.019960 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.026870 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.022333 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.017190 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.014454 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.010691 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.013078 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.014520 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.014127 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.011315 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.019472 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.035634 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.034511 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.043413 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.041234 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.027832 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.011137 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.026659 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.013662 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.022956 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.019960 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.026870 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.022333 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.017190 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.015310 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | -0.011948 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.020636 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.020661 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.014809 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.011230 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.012679 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.011707 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | -0.012307 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.017589 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.014187 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012230 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.014454 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.013649 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.024427 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.022315 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.029998 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.026379 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.020055 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.011230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.192805
Printed all double excitations greater than 0.010633
*******************************************************************************
--------------------------
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= 0.452724
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3946385424 10.7386610025
2 0.3989271419 10.8553597312
3 0.4500472870 12.2464096404
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.770593064312877
@@ 4 2 -106.766304464816045
@@ 4 3 -106.715184319713529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6412 %
Double Excitation Contribution (+/-): 0.6158 % / 1.7429 %
||T1||/||T2|| : 6.4339
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 | | 0.532352 |
| 2 3 | 2 1 | 97 | | -0.384222 |
| 3 2 | 1 1 | 65 | | 0.532352 |
| 3 2 | 2 1 | 66 | | -0.384222 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.006500 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.007214 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.009213 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.017424 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.017063 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.021512 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.020498 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.013839 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013254 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.008746 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007059 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.008185 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009272 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.015547 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.012148 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.015156 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.015172 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.018646 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.015273 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.017495 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.009485 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.011317 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008972 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010622 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.007000 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011844 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.011288 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.015321 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.013757 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.010425 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009347 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.006183 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.015608 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.016926 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.014887 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.016550 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.010422 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.012045 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.006771 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.007626 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.008185 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.015547 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.015156 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.018646 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.017495 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.011317 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010622 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.010000 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.010947 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.009709 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.010912 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006627 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007804 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009347 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.006183 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.006459 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.006259 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.015608 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.016926 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.014887 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.016550 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.010422 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.012045 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010298 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.009651 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008802 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.013360 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.009702 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.011460 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.007129 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.008802 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006339 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007494 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.006500 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.007214 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | 0.007000 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.009213 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.017424 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.017063 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.021512 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.020498 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.013839 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013254 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009272 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010298 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.009651 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.013360 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.011460 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.008802 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.006771 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.007626 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.010000 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.010947 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.009709 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.010912 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006627 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007804 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.006459 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | 0.006259 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.008746 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007059 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007494 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.011844 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.011288 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.015321 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.013757 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.010425 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.012148 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.015172 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008802 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.015273 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.009702 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.009485 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.007129 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.008972 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.197627
Printed all double excitations greater than 0.006143
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5261 %
Double Excitation Contribution (+/-): 0.6501 % / 1.8239 %
||T1||/||T2|| : 6.2787
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 | | -0.549882 |
| 2 3 | 2 1 | 97 | | 0.372964 |
| 3 2 | 1 1 | 65 | | 0.549882 |
| 3 2 | 2 1 | 66 | | -0.372965 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.006736 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.007461 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.010093 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018472 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.017889 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.022473 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.021310 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.014378 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013740 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.009060 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007307 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.008539 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009995 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016188 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.012921 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.015764 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.016089 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.019333 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.016140 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.018115 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.010001 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.011674 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009444 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010953 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.007208 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.006942 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012452 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.011459 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.015345 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.013574 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.010299 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009163 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.016184 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.017548 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.015416 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.017137 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.010792 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.012467 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.006994 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.007878 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.008539 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016188 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.015764 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.019333 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.018115 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.011674 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.010953 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.009735 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.010669 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.009435 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.010617 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006439 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007578 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009163 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.006335 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.006692 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.006482 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.016184 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.017548 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.015416 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.017137 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.010792 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.012467 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010213 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.009471 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.009026 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.013151 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.009841 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.011129 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.007311 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.008577 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006431 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007244 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.006736 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007461 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | -0.007208 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.010093 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018472 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.017889 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.022472 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.021310 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.014378 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013740 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.009995 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.010213 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.009471 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.013151 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.011129 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.008577 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.006994 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.007878 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.009735 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.010669 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.009435 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.010617 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006439 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007578 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | 0.006335 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | -0.006692 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.006482 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.009060 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007307 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007244 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.006942 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.012452 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.011459 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.015345 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.013574 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.010299 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.012921 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.016089 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.009026 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.016140 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.009841 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.010001 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | -0.007311 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009444 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.197511
Printed all double excitations greater than 0.006291
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8918 %
Double Excitation Contribution (+/-): 1.0450 % / 2.0632 %
||T1||/||T2|| : 5.5833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | -0.968120 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.035389 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.037734 |
| 4 1 1 1 | 1 56 1 2 | 1 112 | (-) 52403 | -0.036372 |
| 2 1 3 1 | 1 55 1 2 | 96 111 | (-) 52372 | -0.036372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.196867
Printed all double excitations greater than 0.035260
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= 0.450047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394617 10.738065
2 0.398928 10.855375
3 0.450054 12.246590
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.715177686877340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6412 %
Double Excitation Contribution (+/-): 0.6159 % / 1.7429 %
||T1||/||T2|| : 6.4339
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 | | 0.532353 |
| 2 3 | 2 1 | 97 | | -0.384221 |
| 3 2 | 1 1 | 65 | | 0.532353 |
| 3 2 | 2 1 | 66 | | -0.384221 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.006500 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.007214 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.009213 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.017424 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.017063 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.021512 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.020498 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.013839 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013254 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.008746 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007059 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.008185 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009272 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.015547 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.012148 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.015156 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.015172 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.018647 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.015273 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.017495 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.009485 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.011317 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008972 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010622 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.007000 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011844 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.011288 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.015321 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.013757 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.010425 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009347 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.006183 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.015608 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.016926 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.014887 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.016550 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.010422 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.012045 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.006771 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.007626 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.008186 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.015547 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.015156 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.018647 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.017495 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.011317 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010622 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.010000 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.010947 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.009709 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.010912 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006627 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007804 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009347 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.006183 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.006459 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.006259 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.015608 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.016926 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.014887 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.016550 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.010422 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.012045 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010298 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.009651 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008802 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.013360 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.009702 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.011460 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.007129 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.008802 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006339 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007494 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.006500 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.007214 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | 0.007000 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.009213 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.017424 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.017063 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.021512 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.020498 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.013839 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013254 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009272 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010298 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.009651 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.013360 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.011460 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.008802 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.006771 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.007626 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.010000 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.010947 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.009709 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.010912 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006627 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007804 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.006459 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | 0.006259 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.008746 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007059 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007494 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.011844 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.011288 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.015321 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.013757 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.010425 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.012148 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.015172 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008802 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.015273 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.009702 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.009485 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.007129 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.008972 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.197627
Printed all double excitations greater than 0.006143
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5281 %
Double Excitation Contribution (+/-): 0.6495 % / 1.8225 %
||T1||/||T2|| : 6.2813
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 | | -0.549898 |
| 2 3 | 2 1 | 97 | | 0.372957 |
| 3 2 | 1 1 | 65 | | 0.549898 |
| 3 2 | 2 1 | 66 | | -0.372957 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.006734 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.007459 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.010084 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018460 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.017879 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.022464 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.021303 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.014375 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013739 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.009060 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007308 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.008532 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009988 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016177 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.012912 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.015754 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.016081 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.019323 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.016133 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.018108 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.009999 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.011672 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009443 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010952 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.007208 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.006938 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012444 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.011453 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.015338 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.013569 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.010296 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009162 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.016171 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.017534 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.015408 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.017129 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.010789 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.012464 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.006993 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.007877 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.008532 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016177 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.015754 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.019323 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.018108 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.011672 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.010952 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.009728 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.010662 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.009430 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.010612 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006436 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007576 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009162 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.006328 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.006684 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.006475 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.016171 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.017534 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.015408 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.017129 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.010789 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.012464 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010206 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.009465 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.009021 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.013144 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.009837 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.011125 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.007308 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.008574 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006430 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007243 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.006734 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007459 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | -0.007208 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.010084 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018460 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.017879 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.022464 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.021303 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.014375 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013739 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.009988 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.010206 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.009465 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.013144 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.011125 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.008574 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.006993 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.007877 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.009728 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.010662 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.009430 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.010612 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006436 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007576 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | 0.006328 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | -0.006684 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.006475 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.009060 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007308 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007243 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.006938 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.012444 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.011453 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.015338 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.013569 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.010296 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.012912 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.016081 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.009021 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.016133 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.009837 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.009999 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | -0.007308 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009443 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.197513
Printed all double excitations greater than 0.006289
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8948 %
Double Excitation Contribution (+/-): 1.0438 % / 2.0614 %
||T1||/||T2|| : 5.5860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | -0.968133 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.035361 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.037717 |
| 4 1 1 1 | 1 56 1 2 | 1 112 | (-) 52403 | -0.036351 |
| 2 1 3 1 | 1 55 1 2 | 96 111 | (-) 52372 | -0.036351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.196870
Printed all double excitations greater than 0.035243
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= 0.398928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394593 10.737430
2 0.398899 10.854584
Converged root to diff. 0.000029 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.766332955177603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6783 %
Double Excitation Contribution (+/-): 0.6044 % / 1.7173 %
||T1||/||T2|| : 6.4863
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 | | 0.532512 |
| 2 3 | 2 1 | 97 | | -0.384252 |
| 3 2 | 1 1 | 65 | | 0.532512 |
| 3 2 | 2 1 | 66 | | -0.384252 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.006475 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.007200 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.009069 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.017202 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.016880 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.021323 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.020382 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.013771 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013228 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.008738 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007059 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.008026 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009112 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.015304 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.011966 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.014957 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.014978 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.018440 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.015144 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.017371 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.009413 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.011245 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008945 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010595 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.006991 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011707 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.011177 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.015202 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.013687 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.010379 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009329 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.006176 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.015318 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.016648 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.014732 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.016400 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.010367 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.011990 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.006750 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.007606 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.008026 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.015304 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.014957 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.018440 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.017371 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.011245 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010595 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.009833 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.010787 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.009619 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.010824 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006595 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007771 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009329 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.006176 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.006301 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.006117 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.015318 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.016648 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.014732 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.016400 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.010367 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.011990 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010153 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.009536 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008706 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.013237 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.009627 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.011389 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.007082 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.008753 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006321 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007476 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.006475 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.007200 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | 0.006991 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.009069 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.017202 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.016880 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.021323 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.020382 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.013771 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013228 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009112 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010153 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.009536 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.013237 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.011389 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.008753 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.006750 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.007606 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.009833 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.010787 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.009619 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.010824 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006595 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007771 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.006301 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | 0.006117 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.008738 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007059 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007476 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.011707 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.011177 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.015202 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.013687 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.010379 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.011966 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.014978 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008706 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.015144 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.009627 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.009413 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.007082 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.008945 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.197665
Printed all double excitations greater than 0.006095
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5649 %
Double Excitation Contribution (+/-): 0.6378 % / 1.7973 %
||T1||/||T2|| : 6.3298
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 | | -0.550082 |
| 2 3 | 2 1 | 97 | | 0.372951 |
| 3 2 | 1 1 | 65 | | 0.550082 |
| 3 2 | 2 1 | 66 | | -0.372951 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.006710 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.007447 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.009961 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018253 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.017701 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.022279 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.021190 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.014308 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013714 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.009053 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007308 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006296 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.008375 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009825 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.015939 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.012729 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.015558 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.015887 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.019121 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.016005 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.017986 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.009927 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.011600 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009416 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010926 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.007199 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.006876 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012330 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.011353 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.015230 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.013503 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.010252 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009144 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.015882 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.017258 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.015254 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.016980 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.010735 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.012410 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.006972 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.007857 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.008375 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.015939 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.015558 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.019121 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.017986 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.011600 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.010926 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.009567 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.010508 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.009343 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.010528 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006406 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007544 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009144 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.006526 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.006333 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.015882 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.017258 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.015254 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.016980 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.010735 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.012410 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010074 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.009358 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008929 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.013031 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.009764 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.011058 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.007263 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.008528 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006411 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007225 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.006710 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007447 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | -0.007199 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.009961 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018253 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.017701 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.022279 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.021190 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.014308 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013714 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.009825 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.010074 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.009358 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.013031 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.011058 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.008528 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.006972 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.007857 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.009567 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.010508 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.009343 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.010528 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006406 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007544 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | -0.006526 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.006333 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.009053 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007308 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.006296 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007225 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.006876 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.012330 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.011353 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.015230 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.013503 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.010252 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.012729 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.015887 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008929 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.016005 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.009764 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.009927 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | -0.007263 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009416 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.197550
Printed all double excitations greater than 0.006242
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.394593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394600 10.737602
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.770631981879774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6813 %
Double Excitation Contribution (+/-): 0.6035 % / 1.7152 %
||T1||/||T2|| : 6.4906
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 | | 0.532514 |
| 2 3 | 2 1 | 97 | | -0.384262 |
| 3 2 | 1 1 | 65 | | 0.532514 |
| 3 2 | 2 1 | 66 | | -0.384262 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.006472 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.007197 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.009056 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.017185 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.016864 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.021307 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.020371 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.013766 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013225 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.008737 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007059 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.008015 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009100 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.015286 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.011952 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.014941 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.014964 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.018425 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.015133 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.017360 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.009409 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.011240 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008942 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010593 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.006990 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011697 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.011170 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.015193 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.013681 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.010375 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009327 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.006175 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.015299 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.016629 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.014720 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.016387 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.010361 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.011984 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.006746 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.007603 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.008015 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.015286 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.014941 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.018425 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.017360 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.011240 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010593 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.009824 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.010778 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.009612 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.010817 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006591 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007768 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009327 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.006175 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.006290 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.006108 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.015299 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.016629 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.014720 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.016387 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.010361 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.011984 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010143 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.009529 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008698 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.013227 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.009621 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.011383 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.007078 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.008750 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006319 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007474 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.006472 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.007197 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | 0.006990 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.009056 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.017185 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.016864 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.021307 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.020371 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.013766 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013225 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009100 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010143 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.009529 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.013227 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.011383 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.008750 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.006746 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.007603 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.009824 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.010778 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.009612 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.010817 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006591 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007768 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.006290 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | 0.006108 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.008737 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007059 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007474 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.011697 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.011170 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.015193 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.013681 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.010375 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.011952 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.014964 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008698 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.015133 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.009621 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.009409 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.007078 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.008942 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.197668
Printed all double excitations greater than 0.006091
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.7825605373
Total MP2 energy: -107.1533100684
Total CC2 energy: -107.1565677393
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2359876 | 6.42155 | 51793.296 | 92.83 |
| ^1A1 | 2 | 0.3157043 | 8.59075 | 69289.084 | 92.64 |
| ^1A1 | 3 | 0.3441425 | 9.36459 | 75530.552 | 92.21 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2349870 | 6.39432 | 51573.684 | 97.28 |
| ^3A1 | 2 | 0.3134127 | 8.52839 | 68786.141 | 97.16 |
| ^3A1 | 3 | 0.3436878 | 9.35222 | 75430.754 | 96.80 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3002732 | 8.17085 | 65902.351 | 93.26 |
| ^1B1 | 2 | 0.3084160 | 8.39243 | 67689.496 | 92.75 |
| ^1B1 | 3 | 0.3753584 | 10.21402 | 82381.638 | 92.55 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2987803 | 8.13022 | 65574.687 | 97.65 |
| ^3B1 | 2 | 0.3073967 | 8.36469 | 67465.770 | 97.20 |
| ^3B1 | 3 | 0.3744737 | 10.18995 | 82187.473 | 97.02 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3002732 | 8.17085 | 65902.351 | 93.26 |
| ^1B2 | 2 | 0.3084160 | 8.39243 | 67689.496 | 92.75 |
| ^1B2 | 3 | 0.3753584 | 10.21402 | 82381.638 | 92.55 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2987803 | 8.13022 | 65574.687 | 97.65 |
| ^3B2 | 2 | 0.3073967 | 8.36469 | 67465.770 | 97.20 |
| ^3B2 | 3 | 0.3744737 | 10.18995 | 82187.473 | 97.02 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3708634 | 10.09171 | 81395.111 | 93.23 |
| ^1A2 | 2 | 0.3720874 | 10.12501 | 81663.743 | 93.40 |
| ^1A2 | 3 | 0.4122742 | 11.21855 | 90483.732 | 92.68 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3688531 | 10.03700 | 80953.901 | 97.63 |
| ^3A2 | 2 | 0.3718237 | 10.11784 | 81605.877 | 97.51 |
| ^3A2 | 3 | 0.4125482 | 11.22601 | 90543.873 | 97.04 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9205801155
2 ^1A1 -106.8408634420
3 ^1A1 -106.8124252175
1 ^3A1 -106.9215807428
2 ^3A1 -106.8431550172
3 ^3A1 -106.8128799326
1 ^1B1 -106.8562945293
2 ^1B1 -106.8481516973
3 ^1B1 -106.7812093740
1 ^3B1 -106.8577874795
2 ^3B1 -106.8491710697
3 ^3B1 -106.7820940545
1 ^1B2 -106.8562945293
2 ^1B2 -106.8481516973
3 ^1B2 -106.7812093740
1 ^3B2 -106.8577874795
2 ^3B2 -106.8491710697
3 ^3B2 -106.7820940545
1 ^1A2 -106.7857043207
2 ^1A2 -106.7844803470
3 ^1A2 -106.7442935181
1 ^3A2 -106.7877146222
2 ^3A2 -106.7847440011
3 ^3A2 -106.7440194949
Total SCF energy: -106.7825605373
Total RSTAR energy: -107.1565677393
Total CCSD energy: -107.1554399248
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2725610 | 7.41676 | 59820.221 | 95.56 |
| ^1A1 | 2 | 0.3556877 | 9.67875 | 78064.415 | 95.62 |
| ^1A1 | 3 | 0.3911877 | 10.64476 | 85855.786 | 95.67 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2691435 | 7.32377 | 59070.163 | 98.44 |
| ^3A1 | 2 | 0.3508731 | 9.54774 | 77007.742 | 98.48 |
| ^3A1 | 3 | 0.3869355 | 10.52905 | 84922.526 | 98.71 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3270286 | 8.89890 | 71774.470 | 95.52 |
| ^1B1 | 2 | 0.3454350 | 9.39977 | 75814.229 | 95.65 |
| ^1B1 | 3 | 0.4092781 | 11.13702 | 89826.149 | 95.72 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3229512 | 8.78795 | 70879.591 | 98.57 |
| ^3B1 | 2 | 0.3432100 | 9.33922 | 75325.897 | 98.49 |
| ^3B1 | 3 | 0.4067359 | 11.06785 | 89268.209 | 98.57 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3270286 | 8.89890 | 71774.470 | 95.52 |
| ^1B2 | 2 | 0.3454350 | 9.39977 | 75814.229 | 95.65 |
| ^1B2 | 3 | 0.4092781 | 11.13702 | 89826.149 | 95.72 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3229512 | 8.78795 | 70879.591 | 98.57 |
| ^3B2 | 2 | 0.3432100 | 9.33922 | 75325.897 | 98.49 |
| ^3B2 | 3 | 0.4067359 | 11.06785 | 89268.209 | 98.57 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3979224 | 10.82802 | 87333.861 | 95.60 |
| ^1A2 | 2 | 0.3993380 | 10.86654 | 87644.550 | 95.80 |
| ^1A2 | 3 | 0.4525740 | 12.31517 | 99328.517 | 95.64 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3940625 | 10.72299 | 86486.726 | 98.65 |
| ^3A2 | 2 | 0.3988372 | 10.85291 | 87534.638 | 98.57 |
| ^3A2 | 3 | 0.4527239 | 12.31925 | 99361.419 | 98.40 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.8828789391
2 ^1A1 -106.7997522739
3 ^1A1 -106.7642521753
1 ^3A1 -106.8862964545
2 ^3A1 -106.8045668341
3 ^3A1 -106.7685044241
1 ^1B1 -106.8284113727
2 ^1B1 -106.8100048769
3 ^1B1 -106.7461618700
1 ^3B1 -106.8324887420
2 ^3B1 -106.8122298817
3 ^3B1 -106.7487040323
1 ^1B2 -106.8284113727
2 ^1B2 -106.8100048769
3 ^1B2 -106.7461618700
1 ^3B2 -106.8324887420
2 ^3B2 -106.8122298817
3 ^3B2 -106.7487040323
1 ^1A2 -106.7575175700
2 ^1A2 -106.7561019688
3 ^1A2 -106.7028658956
1 ^3A2 -106.7613774028
2 ^3A2 -106.7566027643
3 ^3A2 -106.7027159852
Total SCF energy: -106.7825605373
Total RSTAR energy: -107.1554399248
Total CC3 energy: -107.1652316068
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2694159 | 7.33118 | 59129.945 | 92.17 |
| ^1A1 | 2 | 0.3531369 | 9.60934 | 77504.586 | 92.23 |
| ^1A1 | 3 | 0.3884185 | 10.56941 | 85248.006 | 92.05 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2669437 | 7.26391 | 58587.371 | 97.09 |
| ^3A1 | 2 | 0.3493003 | 9.50494 | 76662.552 | 97.12 |
| ^3A1 | 3 | 0.3871481 | 10.53484 | 84969.181 | 97.15 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3260559 | 8.87243 | 71561.004 | 92.68 |
| ^1B1 | 2 | 0.3434001 | 9.34439 | 75367.619 | 92.41 |
| ^1B1 | 3 | 0.4089234 | 11.12737 | 89748.318 | 92.90 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3230452 | 8.79051 | 70900.228 | 97.54 |
| ^3B1 | 2 | 0.3416103 | 9.29569 | 74974.792 | 97.22 |
| ^3B1 | 3 | 0.4067197 | 11.06741 | 89264.663 | 97.46 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3260559 | 8.87243 | 71561.004 | 92.68 |
| ^1B2 | 2 | 0.3434001 | 9.34439 | 75367.619 | 92.41 |
| ^1B2 | 3 | 0.4089234 | 11.12737 | 89748.318 | 92.90 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3230452 | 8.79051 | 70900.228 | 97.54 |
| ^3B2 | 2 | 0.3416103 | 9.29569 | 74974.792 | 97.22 |
| ^3B2 | 3 | 0.4067197 | 11.06741 | 89264.663 | 97.46 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3977997 | 10.82468 | 87306.943 | 92.93 |
| ^1A2 | 2 | 0.3992633 | 10.86451 | 87628.168 | 93.11 |
| ^1A2 | 3 | 0.4498469 | 12.24096 | 98729.978 | 92.16 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3945996 | 10.73760 | 86604.606 | 97.68 |
| ^3A2 | 2 | 0.3988987 | 10.85458 | 87548.134 | 97.56 |
| ^3A2 | 3 | 0.4500539 | 12.24659 | 98775.417 | 96.89 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.8958157513
2 ^1A1 -106.8120947274
3 ^1A1 -106.7768131067
1 ^3A1 -106.8982879001
2 ^3A1 -106.8159313160
3 ^3A1 -106.7780835294
1 ^1B1 -106.8391756767
2 ^1B1 -106.8218314648
3 ^1B1 -106.7563081763
1 ^3B1 -106.8421863958
2 ^3B1 -106.8236213146
3 ^3B1 -106.7585118715
1 ^1B2 -106.8391756767
2 ^1B2 -106.8218314648
3 ^1B2 -106.7563081763
1 ^3B2 -106.8421863958
2 ^3B2 -106.8236213146
3 ^3B2 -106.7585118715
1 ^1A2 -106.7674318988
2 ^1A2 -106.7659682939
3 ^1A2 -106.7153847238
1 ^3A2 -106.7706319819
2 ^3A2 -106.7663329552
3 ^3A2 -106.7151776869
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 95042.474 23950.544
Date and time (Linux) : Thu Jan 23 04:56:02 2020
Host name : cribbar001
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 26 hours 24 minutes 11 seconds
Total wall time used in DALTON: 6 hours 39 minutes 14 seconds
Date and time (Linux) : Thu Jan 23 04:56:02 2020
Host name : cribbar001
Reference in New Issue View Git Blame Copy Permalink