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BSE-PES/Data/diatomics/LIF/QZ/lif_lif-34.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Thu Jan 23 07:32:28 2020
Host name : nazare076.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 3.400
*******************************************************************
*********** 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 0.91696943 Isotope 1
3 : 0.00000000 0.00000000 -2.48303057 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 12.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.4830305652
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9169694348
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 : 1.799203 0.000000
Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.799203
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 16.586438 0.000000 1.000000 0.000000
IC 16.586438 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 30469.41 MHz ( 1.016350 cm-1)
@ Nuclear repulsion energy : 7.941176470588 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 0.80363322 2.04263176 6.81348616
Time used in DERHAM is 0.11 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.26 seconds
Total CPU time used in HERMIT: 4.54 seconds
Total wall time used in HERMIT: 1.18 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
-26.383016 -2.485036 -1.599388 -0.728480 -0.183492
-0.109788
Huckel EWMO eigenvalues for symmetry : 2
-0.734363 -0.125637
Huckel EWMO eigenvalues for symmetry : 3
-0.734363 -0.125637
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 23 07:32:29 2020
Host name : nazare076.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.16 seconds
WALL time used in FORMSUP is 0.57 seconds
@ 1 -106.870605684 1.83D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.975123
@ MULPOP Li 0.90; F -0.90;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.949645564 9.82D-01 -7.90D-02 4 1 1 0
Virial theorem: -V/T = 2.017563
@ MULPOP Li 0.62; F -0.62;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -106.977610153 8.01D-02 -2.80D-02 4 1 1 0
Virial theorem: -V/T = 2.002351
@ MULPOP Li 0.63; F -0.63;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.978213964 2.25D-02 -6.04D-04 4 1 1 0
Virial theorem: -V/T = 2.001199
@ MULPOP Li 0.62; F -0.62;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -106.978269471 4.07D-03 -5.55D-05 4 1 1 0
Virial theorem: -V/T = 2.001399
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 6 -106.978273184 9.51D-04 -3.71D-06 4 1 1 0
Virial theorem: -V/T = 2.001388
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 7 -106.978273347 2.14D-04 -1.62D-07 4 1 1 0
Virial theorem: -V/T = 2.001387
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 8 -106.978273352 5.71D-05 -5.92D-09 4 1 1 0
Virial theorem: -V/T = 2.001390
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 9 -106.978273353 8.16D-06 -6.59D-10 4 1 1 0
Virial theorem: -V/T = 2.001389
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 10 -106.978273353 1.17D-06 -1.65D-11 4 1 1 0
Virial theorem: -V/T = 2.001389
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 11 -106.978273353 3.54D-07 -3.55D-13 4 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -106.978273353160 3.54D-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 -26.09527861 -2.46838932 -1.35063311 -0.46878382 -0.01456755
0.04637019 0.05431037 0.13009075 0.16224760 0.17558812
0.22807121 0.33082719 0.40772498 0.44671999 0.48452277
0.50137720 0.62422480 0.66974633 0.79763133 0.83610835
0.97989843 1.09329451 1.21729300 1.22521129
2 B1 -0.45147878 0.02889519 0.09831064 0.19814992 0.27450719
0.45324106 0.47848801 0.58269078 0.64844780 0.91265624
0.99292086 1.23182852 1.33017049 1.34345093 1.43812109
1.45564265 1.96714541 2.42648538 2.69240760 4.27935800
4.73780218
3 B2 -0.45147878 0.02889519 0.09831064 0.19814992 0.27450719
0.45324106 0.47848801 0.58269078 0.64844780 0.91265624
0.99292086 1.23182852 1.33017049 1.34345093 1.43812109
1.45564265 1.96714541 2.42648538 2.69240760 4.27935800
4.73780218
4 A2 0.16224760 0.44671999 0.50137720 0.97989843 1.21729300
1.22521129 1.33580994 1.95325504 2.04426721 4.82653027
5.66420612 12.15750951 12.16003923 15.21336463 15.50226792
31.70381058
E(LUMO) : -0.01456755 au (symmetry 1)
- E(HOMO) : -0.45147878 au (symmetry 2)
------------------------------------------
gap : 0.43691123 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.508 0.907
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.978273353160
@ Nuclear repulsion: 7.941176470588
@ Electronic energy: -114.919449823748
@ Final gradient norm: 0.000000354111
Date and time (Linux) : Thu Jan 23 07:32:30 2020
Host name : nazare076.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 23Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.0000 1.0040 -0.0183 0.0074 -0.0040 -0.0417 0.0399
2 Li :s 0.0000 0.0115 0.0277 -0.1093 -0.1326 0.0703 0.0478
3 Li :s 0.0002 0.0248 0.0306 -0.3306 -6.8336 -26.0076 24.9273
4 Li :s 0.0000 -0.0005 0.0301 0.3155 11.9926 46.6756 -44.1701
5 Li :s -0.0000 0.0001 -0.0013 -0.0094 -1.9612 -4.7011 4.8248
6 Li :pz 0.0000 -0.0224 0.0122 -0.0485 0.0276 -0.0308 0.0130
7 Li :pz 0.0002 0.0422 0.0290 -0.0928 0.1153 0.2294 0.2602
8 Li :pz -0.0000 0.0032 0.0052 0.0189 0.1025 -1.1224 -0.4803
9 Li :pz 0.0000 -0.0008 -0.0007 0.0046 0.3694 1.1371 0.9366
10 Li :dxx 0.0000 -0.0003 -0.0016 0.0022 0.0251 0.0757 0.0031
11 Li :dyy 0.0000 -0.0003 -0.0016 0.0022 0.0251 0.0757 0.0031
12 Li :dzz -0.0000 -0.0017 0.0038 -0.0070 -0.0091 0.0010 -0.1566
13 Li :dxx -0.0001 -0.0055 -0.0078 0.0287 -0.1172 -0.3781 0.0043
14 Li :dyy -0.0001 -0.0055 -0.0078 0.0287 -0.1172 -0.3781 0.0043
15 Li :dzz 0.0002 -0.0074 0.0046 -0.0237 0.0359 0.0213 0.7611
16 Li :dxx -0.0000 -0.0002 -0.0045 -0.0443 -1.2985 -5.0511 4.9448
17 Li :dyy -0.0000 -0.0002 -0.0045 -0.0443 -1.2985 -5.0511 4.9448
18 Li :dzz -0.0000 -0.0001 -0.0010 -0.0167 -1.3735 -5.1713 4.6000
19 Li :fxxz 0.0000 -0.0027 -0.0015 0.0077 -0.0011 -0.0158 -0.0102
20 Li :fyyz 0.0000 -0.0027 -0.0015 0.0077 -0.0011 -0.0158 -0.0102
22 Li :fxxz -0.0000 -0.0038 -0.0018 -0.0014 0.0044 0.0216 0.0139
23 Li :fyyz -0.0000 -0.0038 -0.0018 -0.0014 0.0044 0.0216 0.0139
24 Li :fzzz 0.0000 -0.0036 0.0006 0.0071 0.0054 0.0425 0.0292
25 Li :g500 0.0000 0.0002 0.0003 -0.0016 0.0060 0.0174 0.0096
26 Li :g500 0.0000 0.0005 0.0005 -0.0032 0.0120 0.0348 0.0192
27 Li :g500 -0.0000 0.0008 -0.0004 0.0017 0.0006 0.0075 -0.0367
28 Li :g500 0.0000 0.0002 0.0003 -0.0016 0.0060 0.0174 0.0096
29 Li :g500 -0.0000 0.0008 -0.0004 0.0017 0.0006 0.0075 -0.0367
30 Li :g500 -0.0000 0.0004 0.0005 0.0015 -0.0054 -0.0063 -0.0434
31 F :s 1.0018 -0.0001 -0.0083 0.0000 0.0000 -0.0009 -0.0004
32 F :s 0.0068 0.0095 0.9401 0.0574 0.0205 -0.0330 -0.0385
33 F :s 0.0000 -0.0000 0.0091 0.0052 0.0011 0.0117 0.0065
34 F :s -0.0025 -0.0010 -0.0134 -0.0016 0.0081 0.0453 0.0364
35 F :s -0.0035 0.0026 -0.0130 0.0292 -0.0261 -0.2947 -0.2320
36 F :pz -0.0021 -0.0065 -0.0175 0.9113 -0.0340 0.0295 -0.0096
37 F :pz 0.0011 0.0019 0.0026 0.0001 0.0053 0.0197 0.0150
38 F :pz 0.0011 -0.0061 -0.0119 -0.0400 -0.0226 -0.0911 -0.0676
39 F :pz 0.0006 0.0002 0.0109 0.0544 0.0142 0.1230 0.0938
46 F :dxx 0.0002 -0.0003 0.0065 0.0032 0.0015 0.0171 0.0123
47 F :dyy 0.0002 -0.0003 0.0065 0.0032 0.0015 0.0171 0.0123
48 F :dzz 0.0002 0.0011 0.0082 -0.0030 0.0024 0.0161 0.0106
Orbital 8 9 10 11 12 13 14
1 Li :s 0.0444 0.0000 0.0805 -0.0057 0.0411 -0.0004 0.0000
2 Li :s 0.0507 0.0000 0.3320 -0.0649 0.0353 0.2679 0.0000
3 Li :s 27.4655 -0.0000 58.8853 11.4844 44.4139 -56.0314 -0.0000
4 Li :s -48.0229 0.0000-101.1006 -18.8367 -76.3209 98.8442 0.0000
5 Li :s 3.7176 -0.0000 6.5864 1.3535 3.9811 -4.6903 -0.0000
6 Li :pz -0.0288 -0.0000 -0.0375 -0.0097 0.0950 -0.0049 -0.0000
7 Li :pz 0.2365 0.0000 -0.8533 1.9366 1.2170 1.5217 0.0000
8 Li :pz -1.5793 0.0000 1.3842 -2.2426 -1.6638 -1.1194 0.0000
9 Li :pz 0.9187 -0.0000 -0.5752 0.7276 0.5339 0.3106 -0.0000
10 Li :dxx -0.1521 0.3928 -0.0525 0.2528 -0.1462 -0.3486 0.8424
11 Li :dyy -0.1521 -0.3928 -0.0525 0.2528 -0.1462 -0.3486 -0.8424
12 Li :dzz 0.1821 -0.0000 -0.0948 -0.5004 0.5042 0.1522 -0.0000
13 Li :dxx 0.6979 -1.7600 0.3217 -1.2110 0.7773 1.4549 -3.9072
14 Li :dyy 0.6979 1.7600 0.3217 -1.2110 0.7773 1.4549 3.9072
15 Li :dzz -0.8106 0.0000 0.4541 3.0101 -2.3457 -0.2150 0.0000
16 Li :dxx 5.1415 0.8927 11.7862 2.5751 9.0834 -12.6408 0.8429
17 Li :dyy 5.1415 -0.8927 11.7862 2.5751 9.0834 -12.6408 -0.8429
18 Li :dzz 6.0357 -0.0000 11.6126 1.0519 9.8891 -12.1053 -0.0000
19 Li :fxxz -0.0270 0.0161 0.0327 -0.0380 -0.0484 -0.0267 -0.0734
20 Li :fyyz -0.0270 -0.0161 0.0327 -0.0380 -0.0484 -0.0267 0.0734
21 Li :fzzz -0.0227 0.0000 0.0232 0.0377 -0.0375 0.0172 0.0000
22 Li :fxxz 0.0789 -0.0501 -0.0717 -0.1016 0.1274 -0.1281 0.2858
23 Li :fyyz 0.0789 0.0501 -0.0717 -0.1016 0.1274 -0.1281 -0.2858
24 Li :fzzz 0.0487 -0.0000 -0.0935 0.2465 0.1527 0.3197 -0.0000
25 Li :g500 -0.0421 0.1342 -0.0002 0.0891 -0.0433 -0.1287 0.2940
26 Li :g500 -0.0842 -0.0000 -0.0003 0.1781 -0.0865 -0.2574 -0.0000
27 Li :g500 0.0290 0.1335 -0.0142 -0.1124 0.1417 -0.1106 0.2897
28 Li :g500 -0.0421 -0.1342 -0.0002 0.0891 -0.0433 -0.1287 -0.2940
29 Li :g500 0.0290 -0.1335 -0.0142 -0.1124 0.1417 -0.1106 -0.2897
30 Li :g500 0.0709 -0.0000 -0.0187 -0.1504 0.1943 0.0693 -0.0000
31 F :s -0.0018 0.0000 0.0018 -0.0038 -0.0051 -0.0127 0.0000
32 F :s 0.0499 0.0000 -0.0075 0.1224 -0.1273 -0.0952 0.0000
33 F :s 0.0186 -0.0000 -0.0248 0.0878 0.0474 0.1615 -0.0000
34 F :s -0.0301 -0.0000 -0.0607 0.4667 0.0032 0.4184 -0.0000
35 F :s 0.0627 -0.0000 0.4117 -2.7170 -0.4630 -3.1057 -0.0000
36 F :pz -0.0777 -0.0000 0.0659 0.0462 0.1495 0.0700 -0.0000
37 F :pz -0.0197 -0.0000 -0.0267 0.0992 -0.0272 0.0288 0.0000
38 F :pz 0.0939 0.0000 0.1176 -0.4724 0.1254 -0.1404 0.0000
39 F :pz -0.1085 0.0000 -0.1405 1.1988 0.0451 0.9602 0.0000
43 F :dxx 0.0009 0.0003 -0.0018 0.0077 0.0033 0.0125 -0.0000
44 F :dyy 0.0009 -0.0003 -0.0018 0.0077 0.0033 0.0125 0.0000
45 F :dzz 0.0018 -0.0000 -0.0019 0.0042 0.0041 0.0112 -0.0000
46 F :dxx 0.0038 0.0025 -0.0264 0.1519 0.0359 0.1954 -0.0038
47 F :dyy 0.0038 -0.0025 -0.0264 0.1519 0.0359 0.1954 0.0038
48 F :dzz 0.0135 0.0000 -0.0311 0.1074 0.0440 0.1709 0.0000
52 F :fxxz -0.0082 0.0002 -0.0112 0.0468 -0.0095 0.0157 0.0004
53 F :fyyz -0.0082 -0.0002 -0.0112 0.0468 -0.0095 0.0157 -0.0004
54 F :fzzz -0.0101 -0.0000 -0.0117 0.0495 -0.0131 0.0148 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.0165 -0.0178 -0.0676 -0.0300 -0.1084 -0.0318 -0.0000
2 Li :px -0.0382 -0.1655 0.2856 0.0458 -1.6600 -0.1890 0.0000
3 Li :px -0.0367 0.4589 -2.0613 -0.6985 2.7548 0.1885 0.0000
4 Li :px 0.0035 -1.2173 1.3155 0.2693 -0.9638 -0.0519 -0.0000
5 Li :dxz -0.0199 0.1207 0.1644 -0.8261 -0.2220 1.4646 0.0000
6 Li :dxz 0.0353 -0.5249 -0.6906 3.7275 1.1313 -6.7507 0.0000
7 Li :dxz -0.0419 0.2784 0.4933 -1.7940 -0.2667 1.5164 0.0000
8 Li :fxxx 0.0006 0.0089 -0.0290 -0.0005 0.0753 0.0390 -0.0804
9 Li :fxyy 0.0006 0.0089 -0.0290 -0.0005 0.0753 0.0390 0.2413
10 Li :fxzz -0.0043 0.0091 -0.0257 -0.0498 0.0768 -0.1273 0.0000
11 Li :fxxx 0.0021 -0.0228 0.0638 -0.0035 -0.1913 -0.1337 0.2620
12 Li :fxyy 0.0021 -0.0228 0.0638 -0.0035 -0.1913 -0.1337 -0.7861
13 Li :fxzz -0.0059 -0.0192 0.0580 0.1195 -0.1920 0.5419 0.0000
14 Li :g500 -0.0028 0.0409 0.0536 -0.2829 -0.0791 0.5107 -0.0074
15 Li :g500 -0.0028 0.0409 0.0536 -0.2829 -0.0791 0.5107 0.0223
16 Li :g500 -0.0053 0.0415 0.0539 -0.2870 -0.0802 0.5147 -0.0000
17 F :px -0.9227 0.0579 0.0757 0.1866 0.0631 0.0236 0.0000
18 F :px 0.0045 -0.0022 0.0007 0.0582 -0.0026 -0.0101 0.0000
19 F :px 0.0183 0.0103 -0.0047 -0.2864 0.0151 0.0355 -0.0000
20 F :px -0.0651 0.0043 0.0134 0.1793 0.0238 -0.1405 -0.0000
23 F :dxz 0.0079 0.0025 0.0030 -0.0164 0.0073 0.0223 0.0000
27 F :fxxx -0.0023 -0.0011 0.0004 0.0302 -0.0012 -0.0045 -0.0000
28 F :fxyy -0.0023 -0.0011 0.0004 0.0302 -0.0012 -0.0045 0.0001
29 F :fxzz -0.0035 -0.0014 0.0007 0.0330 -0.0032 -0.0001 -0.0000
Orbital 8 9 10 11
1 Li :px 0.1157 -0.3228 0.0071 -0.0540
2 Li :px 0.3227 0.2934 -0.4529 -0.0885
3 Li :px 0.5119 -2.3280 -0.1694 -0.0390
4 Li :px -0.1461 0.6306 0.0458 0.0048
5 Li :dxz -1.2679 -0.1659 -0.3706 -3.0890
6 Li :dxz 5.8628 1.1315 0.8529 11.6244
7 Li :dxz -0.7804 -0.1427 -0.7070 -1.3094
8 Li :fxxx 0.0952 -0.1527 0.0222 -0.0194
9 Li :fxyy 0.0952 -0.1527 0.0222 -0.0194
10 Li :fxzz -0.2215 -0.2445 -0.1125 0.1671
11 Li :fxxx -0.3032 0.4197 0.0712 0.0344
12 Li :fxyy -0.3032 0.4197 0.0712 0.0344
13 Li :fxzz 0.7809 0.7329 -0.5341 0.0919
14 Li :g500 -0.4290 -0.0668 -0.1252 -1.0617
15 Li :g500 -0.4290 -0.0668 -0.1252 -1.0617
16 Li :g500 -0.4408 -0.0719 -0.1796 -1.0741
17 F :px -0.2668 -0.0826 -0.4035 0.1573
18 F :px -0.1142 -0.0381 0.9359 -0.2721
19 F :px 0.4700 0.1488 -4.2480 1.2181
20 F :px -0.8660 -0.3295 3.1627 -0.8445
23 F :dxz -0.0228 -0.0059 -0.0560 0.0001
24 F :fxxx -0.0008 0.0000 0.0185 -0.0046
25 F :fxyy -0.0008 0.0000 0.0185 -0.0046
26 F :fxzz -0.0026 -0.0012 0.0165 -0.0046
27 F :fxxx -0.0477 -0.0152 0.4311 -0.1210
28 F :fxyy -0.0477 -0.0152 0.4311 -0.1210
29 F :fxzz -0.0394 -0.0108 0.4394 -0.1249
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.0165 -0.0178 -0.0676 -0.0300 -0.1084 -0.0318 0.0000
2 Li :py -0.0382 -0.1655 0.2856 0.0458 -1.6600 -0.1890 -0.0000
3 Li :py -0.0367 0.4589 -2.0613 -0.6985 2.7548 0.1885 -0.0000
4 Li :py 0.0035 -1.2173 1.3155 0.2693 -0.9638 -0.0519 0.0000
5 Li :dyz -0.0199 0.1207 0.1644 -0.8261 -0.2220 1.4646 -0.0000
6 Li :dyz 0.0353 -0.5249 -0.6906 3.7275 1.1313 -6.7507 -0.0000
7 Li :dyz -0.0419 0.2784 0.4933 -1.7940 -0.2667 1.5164 -0.0000
8 Li :fxxy 0.0006 0.0089 -0.0290 -0.0005 0.0753 0.0390 0.2413
9 Li :fyyy 0.0006 0.0089 -0.0290 -0.0005 0.0753 0.0390 -0.0804
10 Li :fyzz -0.0043 0.0091 -0.0257 -0.0498 0.0768 -0.1273 -0.0000
11 Li :fxxy 0.0021 -0.0228 0.0638 -0.0035 -0.1913 -0.1337 -0.7861
12 Li :fyyy 0.0021 -0.0228 0.0638 -0.0035 -0.1913 -0.1337 0.2620
13 Li :fyzz -0.0059 -0.0192 0.0580 0.1195 -0.1920 0.5419 -0.0000
14 Li :g500 -0.0028 0.0409 0.0536 -0.2829 -0.0791 0.5107 0.0223
15 Li :g500 -0.0028 0.0409 0.0536 -0.2829 -0.0791 0.5107 -0.0074
16 Li :g500 -0.0053 0.0415 0.0539 -0.2870 -0.0802 0.5147 0.0000
17 F :py -0.9227 0.0579 0.0757 0.1866 0.0631 0.0236 -0.0000
18 F :py 0.0045 -0.0022 0.0007 0.0582 -0.0026 -0.0101 -0.0000
19 F :py 0.0183 0.0103 -0.0047 -0.2864 0.0151 0.0355 0.0000
20 F :py -0.0651 0.0043 0.0134 0.1793 0.0238 -0.1405 0.0000
23 F :dyz 0.0079 0.0025 0.0030 -0.0164 0.0073 0.0223 -0.0000
27 F :fxxy -0.0023 -0.0011 0.0004 0.0302 -0.0012 -0.0045 0.0001
28 F :fyyy -0.0023 -0.0011 0.0004 0.0302 -0.0012 -0.0045 -0.0000
29 F :fyzz -0.0035 -0.0014 0.0007 0.0330 -0.0032 -0.0001 0.0000
Orbital 8 9 10 11
1 Li :py 0.1157 -0.3228 0.0071 -0.0540
2 Li :py 0.3227 0.2934 -0.4529 -0.0885
3 Li :py 0.5119 -2.3280 -0.1694 -0.0390
4 Li :py -0.1461 0.6306 0.0458 0.0048
5 Li :dyz -1.2679 -0.1659 -0.3706 -3.0890
6 Li :dyz 5.8628 1.1315 0.8529 11.6244
7 Li :dyz -0.7804 -0.1427 -0.7070 -1.3094
8 Li :fxxy 0.0952 -0.1527 0.0222 -0.0194
9 Li :fyyy 0.0952 -0.1527 0.0222 -0.0194
10 Li :fyzz -0.2215 -0.2445 -0.1125 0.1671
11 Li :fxxy -0.3032 0.4197 0.0712 0.0344
12 Li :fyyy -0.3032 0.4197 0.0712 0.0344
13 Li :fyzz 0.7809 0.7329 -0.5341 0.0919
14 Li :g500 -0.4290 -0.0668 -0.1252 -1.0617
15 Li :g500 -0.4290 -0.0668 -0.1252 -1.0617
16 Li :g500 -0.4408 -0.0719 -0.1796 -1.0741
17 F :py -0.2668 -0.0826 -0.4035 0.1573
18 F :py -0.1142 -0.0381 0.9359 -0.2721
19 F :py 0.4700 0.1488 -4.2480 1.2181
20 F :py -0.8660 -0.3295 3.1627 -0.8445
23 F :dyz -0.0228 -0.0059 -0.0560 0.0001
24 F :fxxy -0.0008 0.0000 0.0185 -0.0046
25 F :fyyy -0.0008 0.0000 0.0185 -0.0046
26 F :fyzz -0.0026 -0.0012 0.0165 -0.0046
27 F :fxxy -0.0477 -0.0152 0.4311 -0.1210
28 F :fyyy -0.0477 -0.0152 0.4311 -0.1210
29 F :fyzz -0.0394 -0.0108 0.4394 -0.1249
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy 0.7856 1.6848 0.7649 3.1031 0.0802 0.0000 0.2648
2 Li :dxy -3.5200 -7.8145 -3.6278 -11.5344 -0.3107 -0.0000 -0.9658
3 Li :dxy 1.7853 1.6858 0.7069 1.4541 0.0355 0.0000 0.1017
4 Li :fxyz 0.0323 -0.1468 0.3625 -0.1557 0.3170 -0.0000 1.5420
5 Li :fxyz -0.1003 0.5716 -1.1433 0.0854 -0.2313 -0.0000 -1.0179
6 Li :g500 0.2684 0.5879 0.2654 1.0740 0.1343 -0.2887 0.0778
7 Li :g500 0.2684 0.5879 0.2654 1.0740 0.1343 0.2887 0.0778
8 Li :g500 0.2670 0.5793 0.2964 1.0798 -0.5936 0.0000 0.1800
10 F :dxy 0.0007 -0.0000 -0.0037 0.0002 -0.0066 -0.0000 0.0119
11 F :dxy 0.0050 -0.0077 0.0031 0.0034 -0.0749 -0.0000 0.1222
13 F :fxyz 0.0004 0.0007 0.0042 0.0010 -0.0231 0.0000 0.0033
Orbital 8 9 10
1 Li :dxy -0.8327 -0.0690 0.1165
2 Li :dxy 9.9270 0.9599 -0.4560
3 Li :dxy -0.9609 -0.0880 0.0411
4 Li :fxyz 0.0339 -0.2825 0.2045
5 Li :fxyz -0.0019 -0.0713 -0.1018
6 Li :g500 -1.0990 -0.0710 0.0337
7 Li :g500 -1.0990 -0.0710 0.0337
8 Li :g500 -1.0635 -0.4597 0.1408
9 F :dxy -0.0011 0.0031 -0.0233
10 F :dxy -0.0111 0.1148 -0.0239
11 F :dxy -0.1078 1.1747 -0.0036
12 F :fxyz 0.0010 -0.0005 -0.0938
13 F :fxyz -0.0060 0.0099 1.0532
14 F :g500 0.0021 -0.0259 -0.0161
15 F :g500 0.0021 -0.0259 -0.0161
16 F :g500 0.0025 -0.0254 -0.0168
Total CPU time used in SIRIUS : 2.60 seconds
Total wall time used in SIRIUS : 0.93 seconds
Date and time (Linux) : Thu Jan 23 07:32:30 2020
Host name : nazare076.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 286
Number of t2 amplitudes : 87654
Total number of amplitudes in ccsd : 87940
Iter. 1: Coupled cluster MP2 energy : -107.3535426199160270
Iter. 1: Coupled cluster CC2 energy : -107.3533431635052295
Iter. 2: Coupled cluster CC2 energy : -107.3572071295632497
Iter. 3: Coupled cluster CC2 energy : -107.3587384024200873
Iter. 4: Coupled cluster CC2 energy : -107.3586672761520759
Iter. 5: Coupled cluster CC2 energy : -107.3586397220132795
Iter. 6: Coupled cluster CC2 energy : -107.3587002277429150
Iter. 7: Coupled cluster CC2 energy : -107.3587123123126048
Iter. 8: Coupled cluster CC2 energy : -107.3587083580319472
Iter. 9: Coupled cluster CC2 energy : -107.3587079449616510
Iter. 10: Coupled cluster CC2 energy : -107.3587074932804768
Iter. 11: Coupled cluster CC2 energy : -107.3587072187444988
Iter. 12: Coupled cluster CC2 energy : -107.3587073142762733
Iter. 13: Coupled cluster CC2 energy : -107.3587073364046205
Iter. 14: Coupled cluster CC2 energy : -107.3587072946863969
Iter. 15: Coupled cluster CC2 energy : -107.3587072897540935
CC2 energy converged to within 0.10D-07 is -107.358707289754
Final 2-norm of the CC vector function: 3.01027438D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9782733532
Total MP2 energy: -107.3535426199
Total CC2 energy: -107.3587072898
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87940
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.169
Start vector guessed from diagonal
... selected element no.225
Start vector guessed from diagonal
... selected element no.256
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1943885460 5.2895814101
2 0.2398442740 6.5264946915
3 0.2431893919 6.6175199798
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.164318743793785
@@ 1 2 -107.118863015713146
@@ 1 3 -107.115517897816289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0839 %
Double Excitation Contribution : 8.9161 %
||T1||/||T2|| : 3.1962
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 | | 0.848661 |
| 1 1 | 2 4 | 170 | | -0.383401 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | 0.065554 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.081409 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.060184 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.081409 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.060184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.190876
Printed all double excitations greater than 0.059720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2943 %
Double Excitation Contribution : 8.7057 %
||T1||/||T2|| : 3.2383
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 | | 0.570590 |
| 2 2 | 2 1 | 226 | | 0.319838 |
| 3 3 | 1 1 | 256 | | -0.570590 |
| 3 3 | 2 1 | 257 | | -0.319838 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.070296 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.070296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9304
Printed all single excitations greater than 0.191096
Printed all double excitations greater than 0.059011
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1143 %
Double Excitation Contribution : 9.8857 %
||T1||/||T2|| : 3.0192
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 | | 0.584438 |
| 2 2 | 2 1 | 226 | | 0.302476 |
| 3 3 | 1 1 | 256 | | 0.584438 |
| 3 3 | 2 1 | 257 | | 0.302476 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.070812 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.070812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9360
Printed all single excitations greater than 0.189857
Printed all double excitations greater than 0.062883
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 175594
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.169
Start vector guessed from diagonal
... selected element no.225
Start vector guessed from diagonal
... selected element no.256
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1931214682 5.2551024701
2 0.2366963623 6.4408356563
3 0.2392734416 6.5109615508
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.165585821565699
@@ 1 2 -107.122010927431788
@@ 1 3 -107.119433848145690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5931 %
Double Excitation Contribution (+/-): 1.2219 % / 2.1850 %
||T1||/||T2|| : 5.3247
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 | | 0.864568 |
| 1 1 | 2 4 | 170 | | -0.398817 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.038177 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.041345 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.038177 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.041345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.196564
Printed all double excitations greater than 0.036915
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9204 %
Double Excitation Contribution (+/-): 1.2499 % / 1.8297 %
||T1||/||T2|| : 5.6100
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 | | 0.573612 |
| 2 2 | 2 1 | 226 | | 0.335345 |
| 3 3 | 1 1 | 256 | | 0.573612 |
| 3 3 | 2 1 | 257 | | 0.335345 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 3 | 225 119 | (-) 25319 | -0.007220 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | (+) 25325 | -0.008474 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.009504 |
| 2 1 2 1 | 1 23 1 3 | 225 135 | (-) 25335 | -0.007566 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.007477 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | 0.011121 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | -0.007089 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | -0.012753 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | 0.013344 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | 0.007362 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.009608 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.010270 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.015767 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.016525 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.009131 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.009603 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.018010 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.019152 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.009694 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.010295 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.011389 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.012066 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | 0.007397 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | -0.007746 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.013279 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.014418 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007424 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.008054 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.013956 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.014856 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.008130 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.008575 |
| 2 1 2 1 | 1 28 1 4 | 225 196 | (+) 25396 | -0.007100 |
| 2 1 2 1 | 1 28 1 4 | 225 196 | (-) 25396 | 0.007370 |
| 3 1 3 1 | 1 7 1 3 | 256 119 | (-) 32759 | -0.007220 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (+) 32765 | -0.008474 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.009504 |
| 3 1 3 1 | 1 23 1 3 | 256 135 | (-) 32775 | -0.007566 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.007477 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.011121 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | -0.007089 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | -0.012753 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | 0.013344 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.007362 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.009608 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.010270 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.015767 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.016525 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.009131 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.009603 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.018010 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.019152 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.009694 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.010295 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.011389 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.012066 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | 0.007397 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | -0.007746 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.013279 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.014418 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.007424 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.008054 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.013956 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.014856 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008130 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.008575 |
| 3 1 3 1 | 1 28 1 4 | 256 196 | (+) 32836 | -0.007100 |
| 3 1 3 1 | 1 28 1 4 | 256 196 | (-) 32836 | 0.007370 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.009713 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.028871 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.008857 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.022969 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.021745 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.007733 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007426 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.007296 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.013366 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.012949 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.011411 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.027862 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.022412 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.008433 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.028029 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.025071 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.010064 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.007643 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.018435 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.019994 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.017158 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.018975 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.022412 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.008433 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.017012 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.016095 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.011580 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.007681 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.010411 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.011223 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | 0.008627 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | 0.009875 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.028029 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.025071 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.016095 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.011580 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.009985 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.010064 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.007643 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.007681 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018435 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.019994 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.010411 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.011223 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.017158 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.018975 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | 0.008627 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.009875 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.009713 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.028871 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.008857 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.022969 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.021745 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.007733 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007426 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.007296 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.013366 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.012949 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.011411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.196896
Printed all double excitations greater than 0.007020
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7818 %
Double Excitation Contribution (+/-): 0.9847 % / 2.2335 %
||T1||/||T2|| : 5.4839
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 | | -0.583710 |
| 2 2 | 2 1 | 226 | | -0.330207 |
| 3 3 | 1 1 | 256 | | 0.583710 |
| 3 3 | 2 1 | 257 | | 0.330207 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 3 | 225 119 | (-) 25319 | 0.007449 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | (+) 25325 | 0.008627 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.009736 |
| 2 1 2 1 | 1 23 1 3 | 225 135 | (-) 25335 | 0.007720 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | 0.008848 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.010026 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.012720 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.013931 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | -0.007606 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.009746 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.010557 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.015889 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.017077 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | -0.008799 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | 0.009744 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.018297 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.019663 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | -0.009480 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | 0.010291 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.011556 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.012367 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | -0.007240 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.007754 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.013536 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.014743 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.007313 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.007994 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.014233 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.015170 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.008024 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.008495 |
| 2 1 2 1 | 1 28 1 4 | 225 196 | (+) 25396 | 0.007257 |
| 2 1 2 1 | 1 28 1 4 | 225 196 | (-) 25396 | -0.007503 |
| 3 1 3 1 | 1 7 1 3 | 256 119 | (-) 32759 | -0.007449 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (+) 32765 | -0.008627 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.009736 |
| 3 1 3 1 | 1 23 1 3 | 256 135 | (-) 32775 | -0.007720 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.008848 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.010026 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | -0.012720 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | 0.013931 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.007606 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.009746 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.010557 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.015889 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.017077 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.008799 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.009744 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.018297 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.019663 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.009480 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.010291 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.011556 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.012367 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | 0.007240 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | -0.007754 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.013536 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.014743 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.007313 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.007994 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.014233 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.015170 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008024 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.008495 |
| 3 1 3 1 | 1 28 1 4 | 256 196 | (+) 32836 | -0.007257 |
| 3 1 3 1 | 1 28 1 4 | 256 196 | (-) 32836 | 0.007503 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.010218 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.029929 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.009164 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.023547 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.022217 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.007896 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007565 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | 0.007436 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.013569 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.012928 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.011295 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | 0.031002 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.008277 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.024769 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.024277 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.030931 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.007362 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.011118 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.019210 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.020263 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.018067 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.018884 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.008277 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.024769 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | 0.018599 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.011003 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.017267 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.008378 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.010606 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.011070 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.009063 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.009224 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.024277 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.030931 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.011003 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.017267 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | 0.010279 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.007362 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.011118 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.008378 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.019210 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.020263 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.010606 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.011070 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.018067 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.018884 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | 0.009063 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.009224 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.010218 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.029929 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.009164 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.023547 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.022217 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.007896 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007565 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.007436 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.013569 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.012928 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.011295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.196755
Printed all double excitations greater than 0.007176
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no. 94
Start vector guessed from diagonal
... selected element no.126
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1778099729 4.8384554893
2 0.2568257914 6.9885852861
3 0.2598536052 7.0709762897
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.180897316842859
@@ 2 2 -107.101881498305318
@@ 2 3 -107.098853684543315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8472 %
Double Excitation Contribution : 9.1528 %
||T1||/||T2|| : 3.1505
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 | | 0.846127 |
| 1 2 | 2 1 | 126 | | -0.380459 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 15 1 4 | 18 183 | 35690 | -0.060764 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.094589 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.068171 |
| 2 1 1 1 | 25 15 1 4 | 25 183 | 35697 | 0.062019 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.081898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.190628
Printed all double excitations greater than 0.060507
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2617 %
Double Excitation Contribution : 8.7383 %
||T1||/||T2|| : 3.2317
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 | | 0.799726 |
| 2 1 | 2 4 | 95 | | 0.462535 |
| 2 1 | 3 4 | 96 | | 0.192929 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 25 4 3 | 121 137 | 26777 | 0.062415 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.077621 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.079332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.191062
Printed all double excitations greater than 0.059121
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2227 %
Double Excitation Contribution : 8.7773 %
||T1||/||T2|| : 3.2238
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 | | -0.198570 |
| 1 2 | 2 1 | 126 | | -0.206134 |
| 1 2 | 3 1 | 127 | | -0.819189 |
| 1 2 | 4 1 | 128 | | 0.291755 |
| 1 2 | 7 1 | 131 | | 0.249546 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 18 1 4 | 3 186 | 36263 | 0.093538 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | 36267 | -0.064903 |
| 2 1 1 1 | 9 18 1 4 | 9 186 | 36269 | -0.064230 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | 36294 | 0.079702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.191021
Printed all double excitations greater than 0.059253
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no. 94
Start vector guessed from diagonal
... selected element no.126
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1774790906 4.8294517249
2 0.2561545238 6.9703191634
3 0.2578107444 7.0153872184
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.181228199104851
@@ 2 2 -107.102552765986360
@@ 2 3 -107.100896545388807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5829 %
Double Excitation Contribution (+/-): 1.1051 % / 2.3120 %
||T1||/||T2|| : 5.3164
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 | | 0.867419 |
| 1 2 | 2 1 | 126 | | -0.394128 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.047479 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.038441 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.041929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.196553
Printed all double excitations greater than 0.036971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7269 %
Double Excitation Contribution (+/-): 1.0885 % / 2.1846 %
||T1||/||T2|| : 5.4362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 127 | | -0.214291 |
| 2 1 | 1 4 | 94 | | 0.785709 |
| 2 1 | 2 4 | 95 | | 0.461851 |
| 2 1 | 3 4 | 96 | | 0.199131 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.038057 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.038180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.196700
Printed all double excitations greater than 0.036183
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7032 %
Double Excitation Contribution (+/-): 1.0772 % / 2.2196 %
||T1||/||T2|| : 5.4160
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 | | -0.211522 |
| 1 2 | 2 1 | 126 | | -0.204642 |
| 1 2 | 3 1 | 127 | | -0.795810 |
| 1 2 | 4 1 | 128 | | 0.299996 |
| 1 2 | 7 1 | 131 | | 0.270104 |
| 2 1 | 1 4 | 94 | | -0.222005 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.043022 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | -0.038551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.196676
Printed all double excitations greater than 0.036314
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.141
Start vector guessed from diagonal
... selected element no. 94
Start vector guessed from diagonal
... selected element no.142
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1778099729 4.8384554893
2 0.2568257914 6.9885852861
3 0.2598536052 7.0709762897
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.180897316842845
@@ 3 2 -107.101881498305318
@@ 3 3 -107.098853684543300
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8472 %
Double Excitation Contribution : 9.1528 %
||T1||/||T2|| : 3.1505
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 | | 0.846127 |
| 1 3 | 2 1 | 142 | | -0.380459 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.081898 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | 40297 | -0.060764 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.094589 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.068171 |
| 3 1 1 1 | 31 38 4 4 | 124 206 | 40304 | 0.062019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.190628
Printed all double excitations greater than 0.060507
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2617 %
Double Excitation Contribution : 8.7383 %
||T1||/||T2|| : 3.2317
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 | | 0.799726 |
| 3 1 | 2 4 | 95 | | 0.462535 |
| 3 1 | 3 4 | 96 | | 0.192929 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 25 4 3 | 121 137 | 26777 | 0.062415 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.079332 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.077621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.191062
Printed all double excitations greater than 0.059121
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2227 %
Double Excitation Contribution : 8.7773 %
||T1||/||T2|| : 3.2238
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 | | -0.198570 |
| 1 3 | 2 1 | 142 | | -0.206134 |
| 1 3 | 3 1 | 143 | | -0.819189 |
| 1 3 | 4 1 | 144 | | 0.291755 |
| 1 3 | 7 1 | 147 | | 0.249546 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 41 3 4 | 71 209 | 40839 | 0.079702 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | 40870 | 0.093538 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | 40874 | -0.064903 |
| 3 1 1 1 | 15 41 4 4 | 108 209 | 40876 | -0.064230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.191021
Printed all double excitations greater than 0.059253
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.141
Start vector guessed from diagonal
... selected element no. 94
Start vector guessed from diagonal
... selected element no.142
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1774790906 4.8294517249
2 0.2561545238 6.9703191634
3 0.2578107444 7.0153872184
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.181228199104822
@@ 3 2 -107.102552765986360
@@ 3 3 -107.100896545388764
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5829 %
Double Excitation Contribution (+/-): 1.1051 % / 2.3120 %
||T1||/||T2|| : 5.3164
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 | | 0.867419 |
| 1 3 | 2 1 | 142 | | -0.394128 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.041929 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.047479 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.038441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.196553
Printed all double excitations greater than 0.036971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7269 %
Double Excitation Contribution (+/-): 1.0885 % / 2.1846 %
||T1||/||T2|| : 5.4362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 143 | | -0.214291 |
| 3 1 | 1 4 | 94 | | 0.785709 |
| 3 1 | 2 4 | 95 | | 0.461851 |
| 3 1 | 3 4 | 96 | | 0.199131 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.038180 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.038057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.196700
Printed all double excitations greater than 0.036183
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7032 %
Double Excitation Contribution (+/-): 1.0772 % / 2.2196 %
||T1||/||T2|| : 5.4160
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 | | -0.211522 |
| 1 3 | 2 1 | 142 | | -0.204642 |
| 1 3 | 3 1 | 143 | | -0.795810 |
| 1 3 | 4 1 | 144 | | 0.299996 |
| 1 3 | 7 1 | 147 | | 0.270104 |
| 3 1 | 1 4 | 94 | | -0.222005 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | -0.038551 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.043022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.196676
Printed all double excitations greater than 0.036314
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 74578
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 65
Start vector guessed from diagonal
... selected element no. 96
Start vector guessed from diagonal
... selected element no. 66
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2398444083 6.5264983438
2 0.2410647566 6.5597057113
3 0.3067369923 8.3467381501
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.118862881491708
@@ 4 2 -107.117642533156044
@@ 4 3 -107.051970297408928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9413 %
Double Excitation Contribution : 9.0587 %
||T1||/||T2|| : 3.1684
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 | | 0.569492 |
| 2 3 | 2 1 | 97 | | 0.319226 |
| 3 2 | 1 1 | 65 | | 0.569481 |
| 3 2 | 2 1 | 66 | | 0.319220 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.064304 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.064305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9277
Printed all single excitations greater than 0.190726
Printed all double excitations greater than 0.060195
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2051 %
Double Excitation Contribution : 8.7949 %
||T1||/||T2|| : 3.2203
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 | | 0.572732 |
| 2 3 | 2 1 | 97 | | 0.317112 |
| 3 2 | 1 1 | 65 | | -0.572567 |
| 3 2 | 2 1 | 66 | | -0.317020 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.063895 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.063914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9301
Printed all single excitations greater than 0.191003
Printed all double excitations greater than 0.059312
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6062 %
Double Excitation Contribution : 9.3938 %
||T1||/||T2|| : 3.1057
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 | | -0.340537 |
| 2 3 | 2 1 | 97 | | 0.554061 |
| 3 2 | 1 1 | 65 | | -0.340390 |
| 3 2 | 2 1 | 66 | | 0.553819 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.062030 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.062058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9237
Printed all single excitations greater than 0.190375
Printed all double excitations greater than 0.061299
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 149030
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 65
Start vector guessed from diagonal
... selected element no. 96
Start vector guessed from diagonal
... selected element no. 66
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2392717609 6.5109158153
2 0.2408889395 6.5549214836
3 0.3066849745 8.3453226725
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.119435528897384
@@ 4 2 -107.117818350292126
@@ 4 3 -107.052022315253836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7817 %
Double Excitation Contribution (+/-): 0.9847 % / 2.2336 %
||T1||/||T2|| : 5.4838
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 | | 0.583706 |
| 2 3 | 2 1 | 97 | | 0.330267 |
| 3 2 | 1 1 | 65 | | 0.583676 |
| 3 2 | 2 1 | 66 | | 0.330250 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | (-) 56839 | -0.007448 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (+) 56845 | -0.008625 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.009734 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | (-) 56855 | -0.007719 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.016429 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.018505 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.032294 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.010785 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.023279 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.021917 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.007745 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007325 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.007335 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.014570 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.008273 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.016475 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.024275 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.028559 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.007362 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.009498 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.019211 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.020534 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.018067 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.019183 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008025 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.008496 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.007699 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.009682 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.016342 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.012691 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.011021 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.009746 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.010556 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.015890 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.017079 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.018299 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.019666 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.011557 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.012368 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.013537 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.014744 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.014232 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.015169 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (+) 65782 | -0.007256 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | 0.007502 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.014570 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016476 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.028561 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.009498 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.020535 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.019184 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | 0.007608 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.008801 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.009746 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.009483 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.010294 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.007242 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.007756 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.007315 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007996 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008026 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.008497 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.008848 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.010025 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | -0.012719 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | 0.013929 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.009745 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.010556 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.015889 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.017078 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.018298 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.019664 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.011556 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.012367 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.013536 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.014743 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.014232 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.015168 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.008921 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.011007 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.014500 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.010607 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.011311 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.009065 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.009503 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | (-) 65705 | -0.007448 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (+) 65711 | -0.008626 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.009734 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | (-) 65721 | -0.007719 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.016429 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018506 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.032296 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.010785 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.023280 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.021918 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.007746 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.008274 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.008921 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.014501 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.011312 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.009504 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (+) 56916 | -0.007256 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | 0.007501 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.007608 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.008801 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.009745 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.009482 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.010293 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.007241 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.007755 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.007315 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007996 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.008848 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.010025 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.012719 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.013929 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007325 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.007335 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.007699 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.009682 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.016343 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.012693 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.011022 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.024277 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.011008 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.007363 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.019212 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.010607 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.018068 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.009066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.196755
Printed all double excitations greater than 0.007176
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6520 %
Double Excitation Contribution (+/-): 1.0122 % / 2.3358 %
||T1||/||T2|| : 5.3729
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 | | 0.589424 |
| 2 3 | 2 1 | 97 | | 0.326213 |
| 3 2 | 1 1 | 65 | | -0.589354 |
| 3 2 | 2 1 | 66 | | -0.326178 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | (-) 56839 | 0.007535 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (+) 56845 | 0.008723 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.009846 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | (-) 56855 | 0.007806 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.018851 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019866 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.033151 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.011160 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.023626 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.022195 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.007848 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007410 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | -0.007421 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.015087 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008613 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016982 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.025060 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.029095 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.007593 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.009671 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.019726 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.020689 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.018379 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.019353 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.007947 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.008413 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.010027 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.010835 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.016689 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.012656 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.010927 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.009875 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.010688 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.016093 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.017285 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.018528 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.019906 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.011687 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.012507 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.013698 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.014920 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.014395 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.015344 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (+) 65782 | -0.007337 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | 0.007587 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.015088 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016983 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.029099 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.009673 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.020692 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.019355 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | 0.007549 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.008743 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.009665 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.009403 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.010196 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.007689 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007920 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.007948 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.008414 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | 0.008973 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.010158 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.012893 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.014105 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.009874 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.010687 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.016090 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.017282 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.018526 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.019902 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | -0.011686 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.012505 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.013697 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.014918 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.014394 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.015342 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.009341 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.011252 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.014569 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.010838 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.011116 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.009028 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.009344 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | (-) 65705 | -0.007536 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (+) 65711 | -0.008724 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.009846 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | (-) 65721 | -0.007807 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.018851 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.019868 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.033155 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.011162 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.023630 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.022197 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.007849 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.008613 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.009342 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.014571 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.011116 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.009345 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (+) 56916 | 0.007337 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | -0.007586 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | -0.007548 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.008743 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.009665 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.009403 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.010196 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.007688 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007920 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.008973 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.010158 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.012895 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.014107 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007410 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.007422 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.010029 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.010837 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.016691 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.012657 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.010928 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.025064 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.011253 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.007595 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.019728 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.010839 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.018381 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.009030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.196623
Printed all double excitations greater than 0.007319
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3543 %
Double Excitation Contribution (+/-): 1.1916 % / 2.4542 %
||T1||/||T2|| : 5.1409
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 | | -0.355082 |
| 2 3 | 2 1 | 97 | | 0.567749 |
| 3 2 | 1 1 | 65 | | -0.355173 |
| 3 2 | 2 1 | 66 | | 0.567892 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.011279 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.013481 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.022221 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.014912 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.014927 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.009877 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.023985 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.011793 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.019003 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.019595 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.007880 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.012126 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.013057 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.012254 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.013230 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.014054 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.014972 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.017910 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.017439 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.031501 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.010520 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.022758 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.021225 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.007676 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.010063 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.010507 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.012202 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.013064 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.008754 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.009526 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.008843 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.009494 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.009877 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.011789 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.019589 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.013054 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.013225 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | -0.008732 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | 0.009765 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | -0.012399 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | 0.013598 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | (+) 66046 | 0.009200 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | (-) 66046 | -0.010392 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.015397 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.016832 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.017823 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.019224 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.011569 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.012450 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.013326 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.014582 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.014049 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.014967 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.007673 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.008560 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.008948 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.010065 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.010509 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.012205 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.013067 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.008757 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.009530 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.008846 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.009497 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | (+) 57131 | -0.008394 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | 0.009499 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.016073 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.015496 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.024569 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.027821 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.009425 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.018560 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.020131 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.017295 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.018569 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.011279 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.013477 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.022215 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.014908 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.014921 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.023975 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.016067 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.015489 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.027813 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.009424 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.020130 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.018565 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | -0.008735 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | 0.009768 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | -0.012404 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.013603 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | (+) 57180 | 0.009203 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | (-) 57180 | -0.010395 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.015398 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.016833 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.017823 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.019225 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.011570 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.012451 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.013329 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.014585 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.008557 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.008945 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | (+) 65997 | -0.008390 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | 0.009495 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.017904 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.017430 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.031493 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.010518 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.022757 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.021220 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.018998 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.024562 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.007877 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.012124 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.018557 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.012250 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.017291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.196320
Printed all double excitations greater than 0.007638
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 : -107.3587072897540935
Iter. 1: Coupled cluster CCSD energy : -107.3457199925570933
Iter. 2: Coupled cluster CCSD energy : -107.3499140996277532
Iter. 3: Coupled cluster CCSD energy : -107.3525311967115812
Iter. 4: Coupled cluster CCSD energy : -107.3522844299072148
Iter. 5: Coupled cluster CCSD energy : -107.3521503236142109
Iter. 6: Coupled cluster CCSD energy : -107.3521201733570933
Iter. 7: Coupled cluster CCSD energy : -107.3521086119775703
Iter. 8: Coupled cluster CCSD energy : -107.3521017842398635
Iter. 9: Coupled cluster CCSD energy : -107.3521028045525867
Iter. 10: Coupled cluster CCSD energy : -107.3521028748951380
Iter. 11: Coupled cluster CCSD energy : -107.3521030995840277
Iter. 12: Coupled cluster CCSD energy : -107.3521031633358831
Iter. 13: Coupled cluster CCSD energy : -107.3521031150654323
Iter. 14: Coupled cluster CCSD energy : -107.3521030720097968
Iter. 15: Coupled cluster CCSD energy : -107.3521030647431047
CCSD energy converged to within 0.10D-07 is -107.352103064743
Final 2-norm of the CC vector function: 2.28772629D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9782733532
Total RSTAR energy: -107.3587072898
Total CCSD energy: -107.3521030647
+--------------------------------------------+
! 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 0.2362261888 6.4280415829
2 0.2772955160 7.5455948243
3 0.2911095833 7.9214947176
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.115876875978017
@@ 1 2 -107.074807548791270
@@ 1 3 -107.060993481470277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0767 %
Double Excitation Contribution : 4.9233 %
||T1||/||T2|| : 4.3945
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 | | 0.841587 |
| 1 1 | 2 4 | 170 | | -0.414106 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | 0.050179 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | 17374 | 0.046253 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.046264 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.046264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.195015
Printed all double excitations greater than 0.044377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0297 %
Double Excitation Contribution : 4.9703 %
||T1||/||T2|| : 4.3726
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 | | 0.546021 |
| 2 2 | 2 1 | 226 | | 0.355706 |
| 3 3 | 1 1 | 256 | | -0.546021 |
| 3 3 | 2 1 | 257 | | -0.355706 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | 0.011175 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | -0.015185 |
| 2 1 2 1 | 2 13 1 3 | 226 125 | 25550 | -0.009751 |
| 2 1 2 1 | 1 23 1 3 | 225 135 | 25335 | 0.012187 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | 25372 | -0.014472 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | 25597 | -0.009909 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | 0.011405 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | 0.020597 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | 25601 | 0.014448 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | 0.025237 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | 0.016235 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | 25382 | 0.016929 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | 25607 | 0.012778 |
| 2 1 2 1 | 1 15 1 4 | 225 183 | 25383 | 0.009554 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.020606 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | -0.013370 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.022481 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | 0.015237 |
| 2 1 2 1 | 1 28 1 4 | 225 196 | 25396 | -0.011856 |
| 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | -0.011175 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | 0.015185 |
| 3 1 3 1 | 2 13 1 3 | 257 125 | 33021 | 0.009751 |
| 3 1 3 1 | 1 23 1 3 | 256 135 | 32775 | -0.012187 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | 32812 | 0.014472 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | 33068 | 0.009909 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | -0.011405 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | -0.020597 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | 33072 | -0.014448 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | -0.025237 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | -0.016235 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | 32822 | -0.016929 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | 33078 | -0.012778 |
| 3 1 3 1 | 1 15 1 4 | 256 183 | 32823 | -0.009554 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.020606 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | 0.013370 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.022481 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.015237 |
| 3 1 3 1 | 1 28 1 4 | 256 196 | 32836 | 0.011856 |
| 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.016842 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | -0.031134 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.044344 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | -0.016930 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.036867 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | 27021 | 0.009626 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | 0.035931 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.013584 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | -0.011190 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | 0.013691 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.013411 |
| 2 2 2 2 | 18 1 1 1 | 242 225 | 29386 | 0.012456 |
| 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.013640 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.031840 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | -0.014367 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | 0.025297 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | 0.022094 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | -0.009645 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | 0.009635 |
| 2 2 2 2 | 3 3 1 1 | 227 227 | 25878 | -0.013330 |
| 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | -0.011822 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | 0.015337 |
| 2 2 2 2 | 9 3 1 1 | 233 227 | 27255 | 0.011889 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | -0.026225 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.026542 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | 0.027102 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.009713 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | 0.010180 |
| 3 2 3 2 | 17 1 1 1 | 272 225 | 37081 | -0.010056 |
| 3 2 3 2 | 18 1 1 1 | 273 225 | 37353 | 0.009916 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.014349 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | 0.017034 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | 34942 | 0.016152 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.026225 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | 0.014349 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.026542 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | -0.017034 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | -0.027102 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | 33129 | -0.016152 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | 0.009713 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | -0.010180 |
| 3 2 3 2 | 1 17 1 1 | 256 241 | 32881 | 0.010056 |
| 3 2 3 2 | 1 18 1 1 | 256 242 | 32882 | -0.009916 |
| 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | 0.016842 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.031134 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.044344 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.016930 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.036867 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | 34709 | -0.009626 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | -0.035931 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | 0.013584 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.011190 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | -0.013691 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | 0.013411 |
| 3 3 3 3 | 18 1 1 1 | 273 256 | 37384 | -0.012456 |
| 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | 0.013640 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | 0.031840 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | 0.014367 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | -0.025297 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | -0.022094 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.009645 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | -0.009635 |
| 3 3 3 3 | 3 3 1 1 | 258 258 | 33411 | 0.013330 |
| 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | 0.011822 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | -0.015337 |
| 3 3 3 3 | 9 3 1 1 | 264 258 | 34974 | -0.011889 |
| 1 2 2 1 | 29 1 1 3 | 153 63 | 52732 | -0.011131 |
| 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | 0.011178 |
| 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | -0.011178 |
| 1 3 3 1 | 29 1 1 3 | 169 63 | 74606 | -0.011131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.194966
Printed all double excitations greater than 0.008918
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9010 %
Double Excitation Contribution : 5.0990 %
||T1||/||T2|| : 4.3141
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 | | 0.587833 |
| 2 2 | 2 1 | 226 | | 0.321287 |
| 3 3 | 1 1 | 256 | | 0.587833 |
| 3 3 | 2 1 | 257 | | 0.321287 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | 0.011834 |
| 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | -0.009445 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | -0.016098 |
| 2 1 2 1 | 1 23 1 3 | 225 135 | 25335 | 0.012993 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | 25369 | -0.010973 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | 25372 | -0.014116 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | 0.011605 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | 0.020766 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | 25601 | 0.011426 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | 0.026151 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | 0.013405 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | 25382 | 0.017340 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | 25607 | 0.010582 |
| 2 1 2 1 | 1 15 1 4 | 225 183 | 25383 | 0.010360 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.021692 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | -0.011431 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.023656 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | 0.013095 |
| 2 1 2 1 | 1 28 1 4 | 225 196 | 25396 | -0.012656 |
| 2 1 2 1 | 1 30 1 4 | 225 198 | 25398 | 0.009618 |
| 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | 0.011834 |
| 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | -0.009445 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | -0.016098 |
| 3 1 3 1 | 1 23 1 3 | 256 135 | 32775 | 0.012993 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | 32809 | -0.010973 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | 32812 | -0.014116 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | 0.011605 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | 0.020766 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | 33072 | 0.011426 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | 0.026151 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | 0.013405 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | 32822 | 0.017340 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | 33078 | 0.010582 |
| 3 1 3 1 | 1 15 1 4 | 256 183 | 32823 | 0.010360 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | -0.021692 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | -0.011431 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | 0.023656 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | 0.013095 |
| 3 1 3 1 | 1 28 1 4 | 256 196 | 32836 | -0.012656 |
| 3 1 3 1 | 1 30 1 4 | 256 198 | 32838 | 0.009618 |
| 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.017977 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | -0.031238 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.044357 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | -0.016765 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.037983 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | 27021 | 0.010095 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | 0.038074 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.014183 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | -0.011838 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | 0.014420 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.014522 |
| 2 2 2 2 | 18 1 1 1 | 242 225 | 29386 | 0.013432 |
| 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.012164 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.025938 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | -0.012022 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | 0.021115 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | 0.019149 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | 32865 | -0.029163 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | -0.025092 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | -0.034956 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | -0.013151 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.029088 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | 0.029001 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.010440 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | 0.010679 |
| 3 2 3 2 | 17 1 1 1 | 272 225 | 37081 | -0.010879 |
| 3 2 3 2 | 18 1 1 1 | 273 225 | 37353 | 0.010561 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | -0.025092 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | 33122 | -0.019506 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.019981 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | -0.009602 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | 0.015967 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | 34942 | 0.014126 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | -0.034956 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | -0.019981 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | 33380 | -0.010217 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | -0.013151 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | -0.009602 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | 0.029088 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | 0.015967 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.029001 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | 33129 | 0.014126 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | -0.010440 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | 0.010679 |
| 3 2 3 2 | 1 17 1 1 | 256 241 | 32881 | -0.010879 |
| 3 2 3 2 | 1 18 1 1 | 256 242 | 32882 | 0.010561 |
| 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.017977 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | -0.031238 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.044357 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | -0.016765 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | 0.037983 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | 34709 | 0.010095 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.038074 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | -0.014183 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | -0.011838 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | 0.014420 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | -0.014522 |
| 3 3 3 3 | 18 1 1 1 | 273 256 | 37384 | 0.013432 |
| 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.012164 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | -0.025938 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | -0.012022 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | 0.021115 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | 0.019149 |
| 1 2 2 1 | 29 1 1 3 | 153 63 | 52732 | -0.011931 |
| 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | 0.011931 |
| 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | 0.011931 |
| 1 3 3 1 | 29 1 1 3 | 169 63 | 74606 | 0.011931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.194834
Printed all double excitations greater than 0.009032
--------------------------
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 0.2319784461 6.3124546264
2 0.2701882311 7.3521957659
3 0.2747704822 7.4768851598
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.120124618602759
@@ 1 2 -107.081914833628289
@@ 1 3 -107.077332582575920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3437 %
Double Excitation Contribution (+/-): 0.4750 % / 1.1812 %
||T1||/||T2|| : 7.7056
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 | | 0.834612 |
| 1 1 | 2 4 | 170 | | -0.426428 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 4 3 | 175 113 | (+) 15338 | -0.005749 |
| 1 1 1 1 | 13 1 4 3 | 181 113 | (+) 16403 | 0.007564 |
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.005645 |
| 1 1 1 1 | 23 1 4 3 | 191 113 | (+) 18258 | -0.006451 |
| 1 1 1 1 | 30 1 4 3 | 198 113 | (-) 19616 | -0.005612 |
| 1 1 1 1 | 31 1 4 3 | 199 113 | (-) 19814 | 0.005821 |
| 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.008468 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.006471 |
| 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.011825 |
| 1 1 1 1 | 2 13 4 3 | 170 125 | (-) 14490 | -0.005994 |
| 1 1 1 1 | 1 21 4 3 | 169 133 | (-) 14329 | 0.006332 |
| 1 1 1 1 | 1 23 4 3 | 169 135 | (-) 14331 | -0.009056 |
| 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | -0.007731 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | -0.012034 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.009088 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.006468 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.019421 |
| 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | 0.008290 |
| 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | 0.024098 |
| 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | 0.016992 |
| 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | 0.008585 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.019705 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.022903 |
| 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | -0.012823 |
| 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | 0.006598 |
| 1 1 1 1 | 33 1 4 4 | 201 169 | (-) 20269 | -0.005242 |
| 1 1 1 1 | 4 2 4 4 | 172 170 | (-) 14876 | 0.005763 |
| 1 1 1 1 | 8 2 4 4 | 176 170 | (-) 15570 | -0.009995 |
| 1 1 1 1 | 11 2 4 4 | 179 170 | (-) 16101 | -0.012064 |
| 1 1 1 1 | 14 2 4 4 | 182 170 | (-) 16641 | -0.009194 |
| 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | 0.009985 |
| 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | -0.011902 |
| 1 1 1 1 | 28 2 4 4 | 196 170 | (-) 19280 | 0.006684 |
| 1 1 1 1 | 18 6 4 4 | 186 174 | (-) 17379 | -0.005278 |
| 2 1 2 1 | 17 1 1 3 | 241 113 | (-) 29033 | 0.006429 |
| 2 1 2 1 | 23 1 1 3 | 247 113 | (-) 30494 | -0.005279 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.009125 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.010187 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | -0.010914 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | -0.012385 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.019895 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.023086 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | -0.007587 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | -0.008646 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.017815 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.021403 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.005937 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.016508 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.020166 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.006442 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.007331 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.005185 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.005893 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.006726 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.008222 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | -0.005826 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | -0.006459 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | (+) 29330 | 0.006539 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | 0.008736 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | 0.005479 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.006367 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.009832 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.011612 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | -0.009155 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.011070 |
| 2 1 2 1 | 9 2 1 4 | 233 170 | (+) 27198 | -0.007952 |
| 2 1 2 1 | 9 2 1 4 | 233 170 | (-) 27198 | -0.009878 |
| 3 1 3 1 | 17 1 1 3 | 272 113 | (-) 36969 | 0.006429 |
| 3 1 3 1 | 23 1 1 3 | 278 113 | (-) 38616 | -0.005279 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.009125 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.010187 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | -0.010914 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | -0.012385 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.019895 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.023086 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | -0.007587 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | -0.008646 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.017815 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.021403 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.005937 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.016508 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.020166 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.006442 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.007331 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.005185 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.005893 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.006726 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.008222 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | -0.005826 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | -0.006459 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | (+) 37297 | 0.006539 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | 0.008736 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | 0.005479 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.006367 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.009832 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.011612 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | -0.009155 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.011070 |
| 3 1 3 1 | 9 2 1 4 | 264 170 | (+) 34886 | -0.007952 |
| 3 1 3 1 | 9 2 1 4 | 264 170 | (-) 34886 | -0.009878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.198337
Printed all double excitations greater than 0.005148
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4619 %
Double Excitation Contribution (+/-): 0.5341 % / 1.0040 %
||T1||/||T2|| : 8.0010
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 | | 0.529036 |
| 2 2 | 2 1 | 226 | | 0.364988 |
| 2 2 | 3 1 | 227 | | 0.225889 |
| 3 3 | 1 1 | 256 | | 0.529036 |
| 3 3 | 2 1 | 257 | | 0.364988 |
| 3 3 | 3 1 | 258 | | 0.225889 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 3 | 225 119 | (-) 25319 | -0.005242 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | (+) 25325 | -0.005466 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.007232 |
| 2 1 2 1 | 1 23 1 3 | 225 135 | (-) 25335 | -0.005859 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | 0.005455 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | -0.006221 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | 0.006924 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | 0.004993 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.005600 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.008836 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.009862 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.006569 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.007263 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.010513 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.012153 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.007158 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.008264 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.007111 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.008166 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | 0.005851 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | -0.006479 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.008290 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.009957 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.005737 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.006841 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.009142 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.010879 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.006681 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.007798 |
| 2 1 2 1 | 1 28 1 4 | 225 196 | (-) 25396 | 0.005762 |
| 3 1 3 1 | 1 7 1 3 | 256 119 | (-) 32759 | -0.005242 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (+) 32765 | -0.005466 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.007232 |
| 3 1 3 1 | 1 23 1 3 | 256 135 | (-) 32775 | -0.005859 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.005455 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | -0.006221 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | 0.006924 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.004993 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.005600 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.008836 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.009862 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.006569 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.007263 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.010513 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.012153 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.007158 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.008264 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.007111 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.008166 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | 0.005851 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | -0.006479 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.008290 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.009957 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.005737 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.006841 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.009142 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.010879 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.006681 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.007798 |
| 3 1 3 1 | 1 28 1 4 | 256 196 | (-) 32836 | 0.005762 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.015238 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.016266 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.016985 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.006232 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | -0.005308 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.006536 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.006455 |
| 2 2 2 2 | 18 1 1 1 | 242 225 | (-) 29386 | 0.006087 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.008661 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.010896 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.010890 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | 0.005240 |
| 2 2 2 2 | 9 3 1 1 | 233 227 | (-) 27255 | 0.006532 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.011603 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.010817 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.015073 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.012156 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.005717 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.011721 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.012592 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.011097 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.012970 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.010817 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.009837 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.011334 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.006873 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.005277 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.008592 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.008441 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | 0.007030 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | 0.008143 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.015073 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.012156 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.011334 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.006873 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.010297 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | 0.005807 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.005717 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.005277 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.011721 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.012592 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.008592 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.008441 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | 0.005807 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.011097 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.012970 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | 0.007030 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.008143 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.015238 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.016266 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.016985 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.006232 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | -0.005308 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.006536 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.006455 |
| 3 3 3 3 | 18 1 1 1 | 273 256 | (-) 37384 | 0.006087 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.008661 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.010896 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.010890 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | 0.005240 |
| 3 3 3 3 | 9 3 1 1 | 264 258 | (-) 34974 | 0.006532 |
| 1 2 2 1 | 29 1 1 3 | 153 63 | (-) 52732 | -0.005409 |
| 4 2 3 1 | 9 1 1 3 | 189 63 | (-) 58870 | 0.005409 |
| 4 3 2 1 | 9 1 1 3 | 133 63 | (-) 69188 | 0.005409 |
| 1 3 3 1 | 29 1 1 3 | 169 63 | (-) 74606 | 0.005409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.198456
Printed all double excitations greater than 0.004961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3896 %
Double Excitation Contribution (+/-): 0.3947 % / 1.2157 %
||T1||/||T2|| : 7.8164
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 | | -0.546297 |
| 2 2 | 2 1 | 226 | | -0.364311 |
| 2 2 | 3 1 | 227 | | -0.205571 |
| 3 3 | 1 1 | 256 | | 0.546297 |
| 3 3 | 2 1 | 257 | | 0.364311 |
| 3 3 | 3 1 | 258 | | 0.205571 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 3 | 225 119 | (-) 25319 | 0.005587 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | (+) 25325 | 0.005525 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.007599 |
| 2 1 2 1 | 1 23 1 3 | 225 135 | (-) 25335 | 0.006103 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.006146 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.007307 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | -0.005181 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.005748 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.008787 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.010378 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | -0.006177 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | 0.007503 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.010625 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.012685 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | -0.006880 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | 0.008400 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.007156 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.008526 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | -0.005622 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.006611 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.008445 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.010347 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.005590 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.006902 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.009305 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.011295 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.006508 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.007865 |
| 2 1 2 1 | 1 28 1 4 | 225 196 | (-) 25396 | -0.005956 |
| 3 1 3 1 | 1 7 1 3 | 256 119 | (-) 32759 | -0.005587 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (+) 32765 | -0.005525 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.007599 |
| 3 1 3 1 | 1 23 1 3 | 256 135 | (-) 32775 | -0.006103 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | -0.006146 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | 0.007307 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.005181 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.005748 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.008787 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.010378 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.006177 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.007503 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.010625 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.012685 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.006880 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.008400 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.007156 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.008526 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | 0.005622 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | -0.006611 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.008445 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.010347 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.005590 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.006902 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.009305 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.011295 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.006508 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.007865 |
| 3 1 3 1 | 1 28 1 4 | 256 196 | (-) 32836 | 0.005956 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.016151 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.005104 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.016991 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.017650 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.006475 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.005505 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.006775 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | 0.006690 |
| 2 2 2 2 | 18 1 1 1 | 242 225 | (-) 29386 | -0.006284 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.009005 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.011081 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.010970 |
| 2 2 2 2 | 9 3 1 1 | 233 227 | (-) 27255 | -0.006073 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | 0.013730 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.012714 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.011171 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.017856 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.006800 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.011150 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.014364 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.011184 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.013815 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.005084 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | -0.005140 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.012714 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | 0.011324 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.006175 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.013031 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.006020 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.007370 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.010124 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.006667 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.008557 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.011171 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.017856 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.006175 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.013031 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | 0.011219 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | -0.006363 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.006800 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.006020 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.011150 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.014364 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.007370 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.010124 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | -0.006363 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.011184 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.013815 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | 0.006667 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.008557 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.005084 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.005140 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.016151 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.005104 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.016991 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.017650 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.006475 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | -0.005505 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.006775 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.006690 |
| 3 3 3 3 | 18 1 1 1 | 273 256 | (-) 37384 | 0.006284 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.009005 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.011081 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.010970 |
| 3 3 3 3 | 9 3 1 1 | 264 258 | (-) 34974 | 0.006073 |
| 1 2 2 1 | 29 1 1 3 | 153 63 | (-) 52732 | 0.005593 |
| 4 2 3 1 | 9 1 1 3 | 189 63 | (-) 58870 | -0.005540 |
| 4 3 2 1 | 9 1 1 3 | 133 63 | (-) 69188 | 0.005540 |
| 1 3 3 1 | 29 1 1 3 | 169 63 | (-) 74606 | 0.005593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198383
Printed all double excitations greater than 0.005076
*******************************************************************************
--------------------------
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 0.2188325235 5.9547358743
2 0.2947284935 8.0199702749
3 0.2994119527 8.1474136814
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.133270541255740
@@ 2 2 -107.057374571217849
@@ 2 3 -107.052691112065659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9482 %
Double Excitation Contribution : 5.0518 %
||T1||/||T2|| : 4.3353
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 | | 0.839959 |
| 1 2 | 2 1 | 126 | | -0.410549 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.059142 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.054941 |
| 2 1 1 1 | 25 15 1 4 | 25 183 | 35697 | 0.053749 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.046918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.194883
Printed all double excitations greater than 0.044952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0923 %
Double Excitation Contribution : 4.9077 %
||T1||/||T2|| : 4.4019
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 | | 0.762405 |
| 2 1 | 2 4 | 95 | | 0.514329 |
| 2 1 | 3 4 | 96 | | 0.258833 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 25 4 3 | 121 137 | 26777 | 0.045042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.195031
Printed all double excitations greater than 0.044306
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0809 %
Double Excitation Contribution : 4.9191 %
||T1||/||T2|| : 4.3965
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 | | -0.246544 |
| 1 2 | 3 1 | 127 | | -0.805249 |
| 1 2 | 4 1 | 128 | | 0.313690 |
| 1 2 | 7 1 | 131 | | 0.305667 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 18 1 4 | 3 186 | 36263 | 0.057415 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | 36267 | -0.051653 |
| 2 1 1 1 | 9 18 1 4 | 9 186 | 36269 | -0.054982 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | 36294 | 0.044909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.195019
Printed all double excitations greater than 0.044358
*******************************************************************************
--------------------------
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 0.2165932660 5.8938025771
2 0.2922947459 7.9537446331
3 0.2954902361 8.0406983448
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.135509798791176
@@ 2 2 -107.059808318848781
@@ 2 3 -107.056612828643551
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3101 %
Double Excitation Contribution (+/-): 0.4395 % / 1.2504 %
||T1||/||T2|| : 7.6273
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 | | 0.840516 |
| 1 2 | 2 1 | 126 | | -0.421752 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.028937 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.027222 |
| 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | -0.026769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.198303
Printed all double excitations greater than 0.025999
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3803 %
Double Excitation Contribution (+/-): 0.4207 % / 1.1990 %
||T1||/||T2|| : 7.7937
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 | | 0.740953 |
| 2 1 | 2 4 | 95 | | 0.516949 |
| 2 1 | 3 4 | 96 | | 0.269781 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 36 4 2 | 95 92 | (-) 17931 | -0.005164 |
| 2 1 1 1 | 30 25 2 3 | 61 137 | (+) 26717 | 0.005249 |
| 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.007638 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.005686 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | (+) 26723 | -0.006777 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.010543 |
| 2 1 1 1 | 13 25 3 3 | 75 137 | (-) 26731 | 0.005689 |
| 2 1 1 1 | 15 25 3 3 | 77 137 | (+) 26733 | 0.005681 |
| 2 1 1 1 | 15 25 3 3 | 77 137 | (-) 26733 | -0.007952 |
| 2 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.006866 |
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.006899 |
| 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.005361 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | 0.011582 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.009508 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.005542 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.017101 |
| 2 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | -0.007447 |
| 2 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.021744 |
| 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | -0.014186 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.008045 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.009241 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.009472 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.010899 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.017754 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.020657 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.006223 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.007164 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.015533 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.018717 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.005541 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.015110 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.018303 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.005407 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.006195 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.005663 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.006926 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.005347 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.005885 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.005632 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.007558 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.008072 |
| 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.006645 |
| 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | -0.012399 |
| 2 1 1 1 | 13 27 1 3 | 13 139 | (-) 27061 | -0.005771 |
| 2 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.014986 |
| 2 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.010992 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.012149 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.014330 |
| 2 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.008037 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.005319 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.007352 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.009234 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.013892 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.005666 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.010670 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.013412 |
| 2 1 1 1 | 7 27 3 3 | 69 139 | (+) 27117 | 0.009603 |
| 2 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.011799 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.005339 |
| 2 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | -0.005344 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.005574 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.006468 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.006884 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.007950 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.012091 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.014204 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.005702 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.011088 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.013325 |
| 2 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.009547 |
| 2 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.011825 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.005242 |
| 2 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | -0.005327 |
| 2 1 1 1 | 9 28 4 3 | 102 140 | (-) 27346 | -0.005770 |
| 2 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | -0.007538 |
| 2 1 1 1 | 17 28 4 3 | 110 140 | (-) 27354 | 0.005928 |
| 2 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | -0.006933 |
| 2 1 1 1 | 6 30 1 3 | 6 142 | (-) 27642 | -0.005339 |
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.005550 |
| 2 1 1 1 | 9 18 1 4 | 9 186 | (-) 36269 | 0.005423 |
| 1 1 2 1 | 13 36 1 2 | 137 92 | (-) 17973 | -0.005660 |
| 1 1 2 1 | 44 36 1 2 | 168 92 | (-) 18004 | -0.005648 |
| 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.008286 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.017467 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.019937 |
| 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.011130 |
| 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | -0.006021 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.008322 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | 0.010356 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.015327 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.020506 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.007032 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | 0.015176 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | -0.018809 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.005649 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | 0.015250 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | -0.018363 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.005321 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.006200 |
| 1 1 2 1 | 27 26 1 3 | 151 138 | (-) 27003 | -0.005272 |
| 1 1 2 1 | 33 26 1 3 | 157 138 | (-) 27009 | 0.007296 |
| 1 1 2 1 | 43 26 1 3 | 167 138 | (-) 27019 | -0.005542 |
| 1 1 2 1 | 29 28 1 3 | 153 140 | (-) 27397 | 0.006552 |
| 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.006658 |
| 1 1 2 1 | 35 28 1 3 | 159 140 | (+) 27403 | 0.005394 |
| 1 1 2 1 | 35 28 1 3 | 159 140 | (-) 27403 | -0.006174 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.005721 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.006988 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | (+) 26839 | -0.005437 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | 0.005882 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | (+) 26840 | 0.005707 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | (-) 26840 | -0.007573 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | (+) 27428 | -0.005857 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | 0.007225 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | 0.005356 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.006630 |
| 4 1 3 1 | 10 28 1 3 | 190 140 | (-) 27434 | -0.006090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.198374
Printed all double excitations greater than 0.005091
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3671 %
Double Excitation Contribution (+/-): 0.4200 % / 1.2129 %
||T1||/||T2|| : 7.7616
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 | | -0.275952 |
| 1 2 | 3 1 | 127 | | -0.769719 |
| 1 2 | 4 1 | 128 | | 0.324102 |
| 1 2 | 7 1 | 131 | | 0.332485 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.026202 |
| 2 1 1 1 | 9 18 1 4 | 9 186 | (-) 36269 | 0.025868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.198360
Printed all double excitations greater than 0.025557
*******************************************************************************
--------------------------
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 0.2188325235 5.9547358743
2 0.2947284935 8.0199702749
3 0.2994119527 8.1474136814
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.133270541255740
@@ 3 2 -107.057374571217849
@@ 3 3 -107.052691112065659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9482 %
Double Excitation Contribution : 5.0518 %
||T1||/||T2|| : 4.3353
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 | | 0.839959 |
| 1 3 | 2 1 | 142 | | -0.410549 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.046918 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.059142 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.054941 |
| 3 1 1 1 | 31 38 4 4 | 124 206 | 40304 | 0.053749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.194883
Printed all double excitations greater than 0.044952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0923 %
Double Excitation Contribution : 4.9077 %
||T1||/||T2|| : 4.4019
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 | | 0.762405 |
| 3 1 | 2 4 | 95 | | 0.514329 |
| 3 1 | 3 4 | 96 | | 0.258833 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 25 4 3 | 121 137 | 26777 | 0.045042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.195031
Printed all double excitations greater than 0.044306
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0809 %
Double Excitation Contribution : 4.9191 %
||T1||/||T2|| : 4.3965
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 | | -0.246544 |
| 1 3 | 3 1 | 143 | | -0.805249 |
| 1 3 | 4 1 | 144 | | 0.313690 |
| 1 3 | 7 1 | 147 | | 0.305667 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 41 3 4 | 71 209 | 40839 | 0.044909 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | 40870 | 0.057415 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | 40874 | -0.051653 |
| 3 1 1 1 | 15 41 4 4 | 108 209 | 40876 | -0.054982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.195019
Printed all double excitations greater than 0.044358
*******************************************************************************
--------------------------
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 0.2165932660 5.8938025771
2 0.2922947459 7.9537446331
3 0.2954902361 8.0406983448
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.135509798791176
@@ 3 2 -107.059808318848781
@@ 3 3 -107.056612828643566
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3101 %
Double Excitation Contribution (+/-): 0.4395 % / 1.2504 %
||T1||/||T2|| : 7.6273
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 | | 0.840516 |
| 1 3 | 2 1 | 142 | | -0.421752 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.028937 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.027222 |
| 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | -0.026769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.198303
Printed all double excitations greater than 0.025999
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3803 %
Double Excitation Contribution (+/-): 0.4207 % / 1.1990 %
||T1||/||T2|| : 7.7937
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 | | 0.740953 |
| 3 1 | 2 4 | 95 | | 0.516949 |
| 3 1 | 3 4 | 96 | | 0.269781 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 36 4 2 | 95 92 | (-) 17931 | -0.005164 |
| 3 1 1 1 | 30 25 2 3 | 61 137 | (+) 26717 | 0.005249 |
| 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.007638 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.005686 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | (+) 26723 | -0.006777 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.010543 |
| 3 1 1 1 | 13 25 3 3 | 75 137 | (-) 26731 | 0.005689 |
| 3 1 1 1 | 15 25 3 3 | 77 137 | (+) 26733 | 0.005681 |
| 3 1 1 1 | 15 25 3 3 | 77 137 | (-) 26733 | -0.007952 |
| 3 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.006866 |
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.006899 |
| 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.005361 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | 0.011582 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.009508 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.005542 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.017101 |
| 3 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | -0.007447 |
| 3 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.021744 |
| 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | -0.014186 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.008322 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.010356 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.015327 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.020506 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.007032 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.015176 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.018809 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.005649 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.015250 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.018363 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.005321 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.006200 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.005721 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.006988 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.005437 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.005882 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.005707 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.007573 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.008072 |
| 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.006645 |
| 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | -0.012399 |
| 3 1 1 1 | 13 27 1 3 | 13 139 | (-) 27061 | -0.005771 |
| 3 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.014986 |
| 3 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.010992 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.012149 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.014330 |
| 3 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.008037 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.006468 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.007950 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.014204 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.005702 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.013325 |
| 3 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.011825 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.005242 |
| 3 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | -0.005327 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.005319 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.007352 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.009234 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.013892 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.005666 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.010670 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.013412 |
| 3 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.009603 |
| 3 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.011799 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.005339 |
| 3 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | -0.005344 |
| 3 1 1 1 | 9 28 4 3 | 102 140 | (-) 27346 | -0.005770 |
| 3 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | -0.007538 |
| 3 1 1 1 | 17 28 4 3 | 110 140 | (-) 27354 | 0.005928 |
| 3 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | -0.006933 |
| 3 1 1 1 | 6 30 1 3 | 6 142 | (-) 27642 | -0.005339 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.005550 |
| 3 1 1 1 | 15 41 4 4 | 108 209 | (-) 40876 | 0.005423 |
| 4 1 2 1 | 13 36 1 2 | 137 92 | (-) 17973 | -0.005648 |
| 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.008286 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.017467 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.019937 |
| 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.011130 |
| 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | -0.006021 |
| 1 1 3 1 | 28 36 1 2 | 168 92 | (-) 18004 | -0.005660 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.009241 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | 0.010899 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.020657 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.007164 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | -0.018717 |
| 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.005541 |
| 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | -0.018303 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.006195 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.006926 |
| 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | 0.005885 |
| 1 1 3 1 | 44 25 1 3 | 184 137 | (-) 26840 | -0.007558 |
| 1 1 3 1 | 11 26 1 3 | 151 138 | (-) 27003 | -0.005272 |
| 1 1 3 1 | 17 26 1 3 | 157 138 | (-) 27009 | 0.007296 |
| 1 1 3 1 | 27 26 1 3 | 167 138 | (-) 27019 | -0.005542 |
| 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | 0.007225 |
| 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.006630 |
| 1 1 3 1 | 19 28 1 3 | 159 140 | (-) 27403 | -0.006090 |
| 1 1 3 1 | 44 28 1 3 | 184 140 | (-) 27428 | 0.006552 |
| 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.006658 |
| 1 1 3 1 | 50 28 1 3 | 190 140 | (+) 27434 | 0.005394 |
| 1 1 3 1 | 50 28 1 3 | 190 140 | (-) 27434 | -0.006174 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.008045 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | 0.009472 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.017754 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.006223 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | -0.015533 |
| 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | -0.015110 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.005407 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.005663 |
| 4 2 1 1 | 6 8 4 4 | 54 101 | (+) 68710 | 0.005347 |
| 4 2 1 1 | 7 8 4 4 | 55 101 | (+) 68711 | -0.005632 |
| 4 2 1 1 | 6 11 4 4 | 54 104 | (+) 69088 | 0.005857 |
| 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | -0.005356 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.005574 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.006884 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.012091 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.011088 |
| 2 2 3 1 | 21 9 1 4 | 116 102 | (+) 68898 | -0.009547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.198374
Printed all double excitations greater than 0.005091
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3671 %
Double Excitation Contribution (+/-): 0.4200 % / 1.2129 %
||T1||/||T2|| : 7.7616
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 | | -0.275952 |
| 1 3 | 3 1 | 143 | | -0.769719 |
| 1 3 | 4 1 | 144 | | 0.324102 |
| 1 3 | 7 1 | 147 | | 0.332485 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.026202 |
| 3 1 1 1 | 15 41 4 4 | 108 209 | (-) 40876 | 0.025868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.198360
Printed all double excitations greater than 0.025557
*******************************************************************************
--------------------------
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 0.2772957988 7.5456025209
2 0.2784857825 7.5779836245
3 0.3524989899 9.5919854483
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.074807265943889
@@ 4 2 -107.073617282249316
@@ 4 3 -106.999604074822656
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8958 %
Double Excitation Contribution : 5.1042 %
||T1||/||T2|| : 4.3118
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 | | 0.545629 |
| 2 3 | 2 1 | 97 | | 0.355430 |
| 3 2 | 1 1 | 65 | | 0.545654 |
| 3 2 | 2 1 | 66 | | 0.355439 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | -0.011171 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | 0.011124 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | 0.011123 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | 0.011170 |
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.011167 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.015174 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.012179 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.018019 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.020750 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.038717 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.013763 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.035323 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.009496 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.035538 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.013237 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.011067 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.013503 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013377 |
| 4 1 1 1 | 8 36 2 3 | 24 148 | 56962 | 0.012433 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.015636 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.017633 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.031807 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.011339 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.028044 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.027454 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.010045 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.010353 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.010077 |
| 4 1 1 1 | 7 36 4 3 | 55 148 | 56993 | 0.009928 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.015226 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.012549 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.014450 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.025231 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.009975 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.023369 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.021782 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.009105 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.009398 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.011397 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.020583 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.025219 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.016917 |
| 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | 0.009548 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.020591 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.022465 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | -0.011849 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.015635 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.017633 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.031805 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.011338 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.028042 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.027452 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.010044 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.009901 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.014437 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.016223 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.012769 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.013360 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.015226 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.009105 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.009398 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.010301 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.014198 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.012209 |
| 4 1 1 1 | 2 55 3 4 | 34 223 | 66422 | 0.011413 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | -0.014462 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.011397 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.020584 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | 0.025220 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.016918 |
| 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | 0.009548 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.020592 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.022466 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.009743 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.011295 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.012805 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.020923 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.018928 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.016436 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.014198 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.012209 |
| 3 1 2 1 | 19 40 1 3 | 83 152 | 57525 | 0.011414 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.011166 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.015173 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.012178 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.010352 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.010076 |
| 3 1 2 1 | 6 50 1 4 | 70 218 | 65828 | 0.009927 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.018018 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.020749 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.038715 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.013762 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.035320 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.009496 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.035536 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.013236 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.011295 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.012805 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.020923 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.018928 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.016436 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | -0.011849 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.009901 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.014437 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.016223 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.012769 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.013360 |
| 2 1 3 1 | 11 40 1 3 | 106 152 | 57548 | -0.009099 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.012435 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.010302 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.014462 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.011066 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.013502 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013376 |
| 2 1 3 1 | 6 50 1 4 | 101 218 | 65859 | 0.012432 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.009743 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.012549 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.014450 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.025231 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.009975 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.023369 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.021782 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | 66383 | -0.009099 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.012435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.194829
Printed all double excitations greater than 0.009037
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1040 %
Double Excitation Contribution : 4.8960 %
||T1||/||T2|| : 4.4073
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 | | 0.547868 |
| 2 3 | 2 1 | 97 | | 0.354582 |
| 3 2 | 1 1 | 65 | | -0.547882 |
| 3 2 | 2 1 | 66 | | -0.354590 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | 0.011235 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | -0.011235 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | 0.011235 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | 0.011235 |
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.011185 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.015219 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | -0.012224 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.015468 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.019132 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.037907 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.013291 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.035130 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.009511 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.035557 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.013184 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.011052 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.013479 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.013390 |
| 4 1 1 1 | 8 36 2 3 | 24 148 | 56962 | -0.012425 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.015468 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.017460 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.031688 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.011282 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.028098 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.027599 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.010071 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.010403 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | 0.010139 |
| 4 1 1 1 | 7 36 4 3 | 55 148 | 56993 | -0.009998 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.015211 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.009317 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.012406 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.023994 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.009388 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.022936 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.021577 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.008971 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.009287 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.011442 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.020667 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.025333 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.016991 |
| 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | 0.009596 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.020690 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.022567 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | -0.011900 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | 0.008901 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.015467 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.017459 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.031688 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.011281 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.028097 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.027598 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.010071 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.009876 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.014414 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.016200 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.012761 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.013348 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.015210 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.008971 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.009286 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.010025 |
| 4 1 1 1 | 3 55 1 4 | 3 223 | 66391 | 0.008877 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.011700 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.011330 |
| 4 1 1 1 | 2 55 3 4 | 34 223 | 66422 | 0.011015 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.014518 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.011442 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.020668 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.025334 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.016992 |
| 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | -0.009596 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.020691 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.022568 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | 0.009702 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.010989 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.012406 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.020563 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.018796 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.016437 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | 0.011700 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.011330 |
| 3 1 2 1 | 19 40 1 3 | 83 152 | 57525 | -0.011015 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.011185 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.015219 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.012224 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.010403 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.010139 |
| 3 1 2 1 | 6 50 1 4 | 70 218 | 65828 | 0.009998 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.015467 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.019131 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.037906 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.013291 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.035129 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.009511 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.035557 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.013183 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.010989 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.012406 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.020563 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.018795 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.016437 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | 0.011901 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | -0.008901 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.009876 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.014414 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.016200 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.012761 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.013349 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | 0.011700 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.010025 |
| 2 1 3 1 | 19 40 1 3 | 114 152 | 57556 | -0.008877 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.014517 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.011052 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.013478 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013390 |
| 2 1 3 1 | 6 50 1 4 | 101 218 | 65859 | 0.012425 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.009701 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.009317 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.012406 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.023993 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.009388 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.022935 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.021576 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.011700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.195043
Printed all double excitations greater than 0.008851
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0857 %
Double Excitation Contribution : 4.9143 %
||T1||/||T2|| : 4.3987
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 | | -0.400594 |
| 2 3 | 2 1 | 97 | | 0.527572 |
| 3 2 | 1 1 | 65 | | -0.399812 |
| 3 2 | 2 1 | 66 | | 0.526535 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 2 1 3 | 153 64 | 12501 | -0.010754 |
| 1 2 3 1 | 49 2 1 3 | 189 64 | 12537 | 0.010742 |
| 3 1 1 2 | 2 9 3 1 | 64 133 | 25936 | 0.010764 |
| 3 1 1 2 | 2 45 3 1 | 64 169 | 32992 | 0.010777 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.011299 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | -0.009061 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.013108 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.012693 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.028126 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.025359 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.027609 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.009186 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.009291 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.010636 |
| 4 1 1 1 | 8 36 2 3 | 24 148 | 56962 | -0.009113 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.011228 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.009587 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.022733 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.019581 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.021744 |
| 4 1 1 1 | 13 37 4 3 | 61 149 | 57125 | 0.010750 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.022021 |
| 4 1 1 1 | 12 38 1 3 | 12 150 | 57202 | -0.011638 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.014748 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.020723 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.036768 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.013725 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.034074 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.008946 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.034101 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.012932 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | -0.010771 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.013152 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.012895 |
| 4 1 1 1 | 10 38 4 3 | 58 150 | 57248 | 0.012092 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | -0.009833 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | 0.009730 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.013959 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.018803 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.010583 |
| 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | -0.009005 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.015325 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.016004 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.011250 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.009606 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.022778 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.019620 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.021787 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.014028 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.011043 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.020091 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.024454 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.016824 |
| 4 1 1 1 | 13 52 3 4 | 45 220 | 66055 | 0.008959 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.020158 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.022066 |
| 4 1 1 1 | 10 52 4 4 | 58 220 | 66068 | -0.011661 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.012959 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | -0.010794 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.013179 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.012922 |
| 4 1 1 1 | 9 53 1 4 | 9 221 | 66145 | 0.012117 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.010005 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.013931 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.018765 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.010562 |
| 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | -0.008987 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.015294 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.015972 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.014649 |
| 3 1 2 1 | 13 37 1 3 | 77 149 | 57141 | 0.011832 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.011760 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.017901 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.029904 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.011532 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.027032 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.026219 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.009919 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | 0.010135 |
| 3 1 2 1 | 24 38 1 3 | 88 150 | 57278 | -0.009713 |
| 3 1 2 1 | 25 38 1 3 | 89 150 | 57279 | 0.009680 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.011321 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | -0.009079 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.013130 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.012723 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.028181 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.025411 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.027665 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.009204 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.011783 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.017935 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.029963 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.011554 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.027086 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.026272 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.014000 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.011021 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.020051 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.024405 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.016790 |
| 2 1 3 1 | 30 37 1 3 | 125 149 | 57189 | 0.008940 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.020118 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | -0.012003 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.011761 |
| 2 1 3 1 | 22 42 1 3 | 117 154 | 57811 | 0.010136 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.010024 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.009310 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.010658 |
| 2 1 3 1 | 6 50 1 4 | 101 218 | 65859 | -0.009132 |
| 2 1 3 1 | 12 51 1 4 | 107 219 | 65991 | 0.010772 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.014679 |
| 2 1 3 1 | 28 51 1 4 | 123 219 | 66007 | 0.011856 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.009939 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | 0.010156 |
| 2 1 3 1 | 8 52 1 4 | 103 220 | 66113 | -0.009733 |
| 2 1 3 1 | 9 52 1 4 | 104 220 | 66114 | 0.009699 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.014782 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.020758 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.036841 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.013751 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.034143 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.008964 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.034171 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | -0.009851 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | 0.009748 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | -0.012026 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.011783 |
| 3 2 2 2 | 4 1 1 1 | 68 225 | 66708 | 0.010156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.195024
Printed all double excitations greater than 0.008867
*******************************************************************************
--------------------------
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 0.2747683168 7.4768262366
2 0.2781741833 7.5695045789
3 0.3520491557 9.5797448376
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.077334747962865
@@ 4 2 -107.073928881449007
@@ 4 3 -107.000053909002617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3896 %
Double Excitation Contribution (+/-): 0.3947 % / 1.2157 %
||T1||/||T2|| : 7.8163
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 | | 0.546297 |
| 2 3 | 2 1 | 97 | | 0.364312 |
| 2 3 | 3 1 | 98 | | 0.205552 |
| 3 2 | 1 1 | 65 | | 0.546297 |
| 3 2 | 2 1 | 66 | | 0.364311 |
| 3 2 | 3 1 | 67 | | 0.205553 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | (-) 12305 | 0.005540 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | -0.005593 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | 0.005593 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | (-) 32991 | 0.005540 |
| 4 1 1 1 | 11 35 2 3 | 27 147 | (-) 56839 | -0.005586 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (+) 56845 | -0.005525 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.007600 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | (-) 56855 | -0.006104 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.007618 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.009432 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.018787 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.006587 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.017515 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.017761 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.006584 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.005530 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.006752 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006692 |
| 4 1 1 1 | 8 36 2 3 | 24 148 | (-) 56962 | -0.006240 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.006109 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.007674 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.011171 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.015220 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.005318 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.011152 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.013840 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.011184 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.013703 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.005162 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.006507 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.007866 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.006202 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.012192 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.011758 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.011140 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.005748 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.008788 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.010378 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.010625 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.012685 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.007156 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.008526 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.008446 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010347 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009306 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.011295 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | 0.005956 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.006109 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.007674 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.015221 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.005318 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.013840 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.013703 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | 0.005180 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.006177 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.007503 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.006880 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.008400 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.005622 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.006612 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.005590 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.006902 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.006508 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.007866 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | (-) 66389 | -0.005086 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.006263 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.006257 |
| 4 1 1 1 | 2 55 3 4 | 34 223 | (-) 66422 | -0.006272 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | -0.006146 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | 0.007306 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.005748 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.008788 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.010378 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.010625 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.012685 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.007156 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.008526 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.008446 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010347 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.009306 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.011295 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.005121 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.006176 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.009846 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.007370 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.009449 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.006667 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.008389 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.006263 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.006257 |
| 3 1 2 1 | 19 40 1 3 | 83 152 | (-) 57525 | -0.006272 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | (-) 65705 | -0.005586 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (+) 65711 | -0.005525 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.007600 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | (-) 65721 | -0.006104 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.005162 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.007618 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.009432 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.018788 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.006587 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.017515 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.017761 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.006584 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.005121 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.009846 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.009449 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.008389 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | 0.005956 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.005180 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.006177 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.007503 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.006880 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.008400 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.005622 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.006611 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.005590 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.006902 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | (-) 57554 | -0.005086 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.006146 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.007306 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.005530 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.006752 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006692 |
| 2 1 3 1 | 6 50 1 4 | 101 218 | (-) 65859 | -0.006240 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.006202 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.012192 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.011758 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.011140 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.011171 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.006176 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.011152 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.007370 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.011184 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.006667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198383
Printed all double excitations greater than 0.005076
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3255 %
Double Excitation Contribution (+/-): 0.4049 % / 1.2696 %
||T1||/||T2|| : 7.6628
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 | | 0.556450 |
| 2 3 | 2 1 | 97 | | 0.360435 |
| 3 2 | 1 1 | 65 | | -0.556453 |
| 3 2 | 2 1 | 66 | | -0.360441 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | (-) 12305 | -0.005667 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | 0.005667 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | 0.005667 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | (-) 32991 | 0.005667 |
| 4 1 1 1 | 11 35 2 3 | 27 147 | (-) 56839 | 0.005699 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (+) 56845 | 0.005629 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.007737 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | (-) 56855 | 0.006208 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.009090 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.010472 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.019638 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.006972 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.017988 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.018141 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.006747 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.005652 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.006898 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | -0.006831 |
| 4 1 1 1 | 8 36 2 3 | 24 148 | (-) 56962 | 0.006365 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.006333 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.007940 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.011707 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.015624 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.005457 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.011634 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.014093 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.011549 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.013914 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.005229 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.006398 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.007742 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.006237 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.007160 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.012656 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.011807 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.011064 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.005837 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.008920 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.010532 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.010788 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.012884 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.007246 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.008642 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.008575 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010513 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009439 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.011466 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | 0.006046 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.006333 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.007940 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.015624 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.005457 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.014093 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.013914 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.006091 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.007394 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.006768 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.008269 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.005532 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.006512 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.005497 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.006798 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.006398 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.007741 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.006952 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.006142 |
| 4 1 1 1 | 2 55 3 4 | 34 223 | (-) 66422 | -0.005887 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.006244 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.007421 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.005837 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.008920 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.010532 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.010788 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.012884 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | -0.007246 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.008642 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.008575 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010513 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.009439 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.011466 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.005258 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.006357 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.009883 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.007596 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.009370 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.006703 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.008232 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | -0.006952 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.006143 |
| 3 1 2 1 | 19 40 1 3 | 83 152 | (-) 57525 | 0.005888 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | (-) 65705 | -0.005699 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (+) 65711 | -0.005628 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.007737 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | (-) 65721 | -0.006208 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.005229 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.009090 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.010472 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.019638 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.006972 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.017988 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.018141 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.006747 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.005258 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.009883 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.009370 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.008232 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | -0.006046 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.006091 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.007395 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.006768 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.008269 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.005532 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.006512 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.005497 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.006798 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.006244 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.007421 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.005652 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.006898 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006831 |
| 2 1 3 1 | 6 50 1 4 | 101 218 | (-) 65859 | -0.006365 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.006237 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.007160 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.012656 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.011807 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.011064 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.011707 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.006357 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.011634 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.007596 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.011549 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.006703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.198318
Printed all double excitations greater than 0.005176
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3038 %
Double Excitation Contribution (+/-): 0.4456 % / 1.2506 %
||T1||/||T2|| : 7.6128
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 | | -0.417978 |
| 2 3 | 2 1 | 97 | | 0.526729 |
| 3 2 | 1 1 | 65 | | -0.417234 |
| 3 2 | 2 1 | 66 | | 0.525665 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 2 1 3 | 153 64 | (-) 12501 | 0.005344 |
| 1 2 3 1 | 49 2 1 3 | 189 64 | (-) 12537 | -0.005373 |
| 3 1 1 2 | 2 9 3 1 | 64 133 | (-) 25936 | 0.005384 |
| 3 1 1 2 | 2 45 3 1 | 64 169 | (-) 32992 | 0.005355 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.005892 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.005825 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.008001 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.014814 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.013365 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.014378 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | -0.005544 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.010889 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.006700 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.010977 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.012024 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.008926 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.010377 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.009525 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.011311 |
| 4 1 1 1 | 13 37 4 3 | 61 149 | (-) 57125 | -0.005376 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.009057 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.011022 |
| 4 1 1 1 | 12 38 1 3 | 12 150 | (-) 57202 | 0.005825 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.008578 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.008683 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.018164 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.006222 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.016839 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.017024 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.006386 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | 0.005354 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.006538 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | (-) 57247 | 0.006426 |
| 4 1 1 1 | 10 38 4 3 | 58 150 | (-) 57248 | -0.006041 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.006339 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.007265 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.008348 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.009780 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.005525 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.006562 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.007977 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.006831 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.008338 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.006712 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.012045 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.010394 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.011331 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | -0.005926 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | 0.007044 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | (-) 66046 | -0.005563 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.008387 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.010089 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.010191 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.012251 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.007029 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.008433 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.008198 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.010090 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.009076 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.011045 |
| 4 1 1 1 | 10 52 4 4 | 58 220 | (-) 66068 | 0.005837 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.006399 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | 0.005365 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.006552 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | (-) 66144 | 0.006440 |
| 4 1 1 1 | 9 53 1 4 | 9 221 | (-) 66145 | -0.006054 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.006328 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.007253 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.008334 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.009763 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.005515 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.006551 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.007963 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.006820 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.008323 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | (+) 57131 | -0.005293 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | 0.007317 |
| 3 1 2 1 | 13 37 1 3 | 77 149 | (-) 57141 | -0.005911 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.007436 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.006890 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.011812 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.014729 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.010695 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.013313 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.010701 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.013109 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.005903 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.005837 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.008014 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.014840 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.013388 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.014404 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.010909 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.007451 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.006904 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.014758 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.013341 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.013136 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | -0.005914 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.007031 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | (-) 57180 | -0.005552 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.008370 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.010069 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.010170 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.012226 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.007015 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.008415 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.008181 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.010070 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | 0.005907 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | -0.005803 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.005219 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.005554 |
| 2 1 3 1 | 12 51 1 4 | 107 219 | (-) 65991 | -0.005387 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | (+) 65997 | -0.005304 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | 0.007332 |
| 2 1 3 1 | 28 51 1 4 | 123 219 | (-) 66007 | -0.005924 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.008592 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.008703 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.018200 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.006235 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.016875 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.017059 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.010994 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.011838 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | 0.005919 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.008942 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.010717 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | -0.005814 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.009542 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.010723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.198297
Printed all double excitations greater than 0.005210
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 : -107.3521030647431047
Iter. 1: Coupled cluster CC3 energy : -107.3643727964532957
Iter. 2: Coupled cluster CC3 energy : -107.3636066751460589
Iter. 3: Coupled cluster CC3 energy : -107.3637432953512842
Iter. 4: Coupled cluster CC3 energy : -107.3638599043362234
Iter. 5: Coupled cluster CC3 energy : -107.3638800539624754
Iter. 6: Coupled cluster CC3 energy : -107.3638662768903629
Iter. 7: Coupled cluster CC3 energy : -107.3638667564231071
Iter. 8: Coupled cluster CC3 energy : -107.3638684319837466
Iter. 9: Coupled cluster CC3 energy : -107.3638680033916586
Iter. 10: Coupled cluster CC3 energy : -107.3638681518681892
Iter. 11: Coupled cluster CC3 energy : -107.3638682093244938
Iter. 12: Coupled cluster CC3 energy : -107.3638681585429850
Iter. 13: Coupled cluster CC3 energy : -107.3638681555026153
CC3 energy converged to within 0.10D-07 is -107.363868155503
Final 2-norm of the CC vector function: 3.27580554D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9782733532
Total RSTAR energy: -107.3521030647
Total CC3 energy: -107.3638681555
+--------------------------------------------+
! 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= 0.291110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2299288523 6.2566823417
2 0.2737075453 7.4479611773
3 0.2831885789 7.7059532237
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.133939303171672
@@ 1 2 -107.090160610166450
@@ 1 3 -107.080679576626977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7193 %
Double Excitation Contribution : 10.2807 %
||T1||/||T2|| : 2.9541
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 | | 0.818900 |
| 1 1 | 2 4 | 170 | | -0.404698 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | 0.070561 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.088252 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.064481 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.088252 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.064481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9291
Printed all single excitations greater than 0.189440
Printed all double excitations greater than 0.064127
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5819 %
Double Excitation Contribution : 9.4181 %
||T1||/||T2|| : 3.1013
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 | | 0.531731 |
| 2 2 | 2 1 | 226 | | 0.350539 |
| 3 3 | 1 1 | 256 | | -0.531731 |
| 3 3 | 2 1 | 257 | | -0.350539 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.070462 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.070462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9062
Printed all single excitations greater than 0.190349
Printed all double excitations greater than 0.061378
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8080 %
Double Excitation Contribution : 11.1920 %
||T1||/||T2|| : 2.8169
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 | | 0.559341 |
| 2 2 | 2 1 | 226 | | 0.326071 |
| 3 3 | 1 1 | 256 | | 0.559341 |
| 3 3 | 2 1 | 257 | | 0.326071 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.072396 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.072396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9213
Printed all single excitations greater than 0.188476
Printed all double excitations greater than 0.066909
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= 0.283189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229967 6.257722
2 0.273730 7.448562
3 0.283240 7.707348
Converged root to diff. -0.000051 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.080628330126373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7634 %
Double Excitation Contribution : 10.2366 %
||T1||/||T2|| : 2.9612
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 | | 0.819105 |
| 1 1 | 2 4 | 170 | | -0.404783 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | 0.070446 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.087945 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.064367 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.087945 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.064367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9292
Printed all single excitations greater than 0.189487
Printed all double excitations greater than 0.063989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6128 %
Double Excitation Contribution : 9.3872 %
||T1||/||T2|| : 3.1069
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 | | 0.531823 |
| 2 2 | 2 1 | 226 | | 0.350611 |
| 3 3 | 1 1 | 256 | | -0.531823 |
| 3 3 | 2 1 | 257 | | -0.350611 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.070296 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.070296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9063
Printed all single excitations greater than 0.190382
Printed all double excitations greater than 0.061277
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8589 %
Double Excitation Contribution : 11.1411 %
||T1||/||T2|| : 2.8241
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 | | 0.559511 |
| 2 2 | 2 1 | 226 | | 0.326148 |
| 3 3 | 1 1 | 256 | | 0.559511 |
| 3 3 | 2 1 | 257 | | 0.326148 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.072200 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.072200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9216
Printed all single excitations greater than 0.188530
Printed all double excitations greater than 0.066757
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= 0.273730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230015 6.259038
2 0.273755 7.449254
Converged root to diff. -0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.090113095115200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8149 %
Double Excitation Contribution : 10.1851 %
||T1||/||T2|| : 2.9696
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 | | 0.819350 |
| 1 1 | 2 4 | 170 | | -0.404884 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | 0.070318 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.087582 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.064231 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.087582 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.064231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9294
Printed all single excitations greater than 0.189541
Printed all double excitations greater than 0.063828
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6493 %
Double Excitation Contribution : 9.3507 %
||T1||/||T2|| : 3.1136
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 | | 0.531934 |
| 2 2 | 2 1 | 226 | | 0.350684 |
| 3 3 | 1 1 | 256 | | -0.531934 |
| 3 3 | 2 1 | 257 | | -0.350684 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.070100 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.070100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9065
Printed all single excitations greater than 0.190420
Printed all double excitations greater than 0.061158
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.230015
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230233 6.264948
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.230233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230232 6.264943
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.133635714484143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0402 %
Double Excitation Contribution : 9.9598 %
||T1||/||T2|| : 3.0067
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 | | 0.820210 |
| 1 1 | 2 4 | 170 | | -0.405384 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | 0.069741 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.085963 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.063605 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.085963 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.063605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9300
Printed all single excitations greater than 0.189779
Printed all double excitations greater than 0.063118
--------------------------
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= 0.274770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2273192973 6.1856727358
2 0.2684743038 7.3055574314
3 0.2721437118 7.4054071030
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.136548858251359
@@ 1 2 -107.095393851694652
@@ 1 3 -107.091724443671410
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1677 %
Double Excitation Contribution (+/-): 1.3589 % / 2.4734 %
||T1||/||T2|| : 5.0094
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 | | 0.831902 |
| 1 1 | 2 4 | 170 | | -0.422912 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.041405 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.044319 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.041405 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.044319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.196130
Printed all double excitations greater than 0.039152
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8052 %
Double Excitation Contribution (+/-): 1.3646 % / 1.8302 %
||T1||/||T2|| : 5.5046
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 | | 0.528844 |
| 2 2 | 2 1 | 226 | | 0.364807 |
| 2 2 | 3 1 | 227 | | 0.215011 |
| 3 3 | 1 1 | 256 | | 0.528844 |
| 3 3 | 2 1 | 257 | | 0.364807 |
| 3 3 | 3 1 | 258 | | 0.215011 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.008462 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | 0.011777 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.008978 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.007193 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | -0.007879 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | -0.012902 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | 0.013238 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | -0.008649 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | 0.009095 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.009729 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.010568 |
| 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | -0.007173 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.015637 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.016365 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.011149 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.011603 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.016781 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.018408 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.011063 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.012162 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.010478 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.011491 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | 0.008433 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | -0.008949 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.011203 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.013024 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007588 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.008767 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.011325 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.013119 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.008254 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.009362 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.008462 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.011777 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.008978 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.007193 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | -0.007879 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | -0.012902 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | 0.013238 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | -0.008649 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.009095 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.009729 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.010568 |
| 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | -0.007173 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.015637 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.016365 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.011149 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.011603 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.016781 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.018408 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.011063 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.012162 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.010478 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.011491 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | 0.008433 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | -0.008949 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.011203 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.013024 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.007588 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.008767 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.011325 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.013119 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008254 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.009362 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.007402 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.025323 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.008059 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.022466 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.020502 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.007669 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.014269 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.014909 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.013051 |
| 2 2 2 2 | 9 3 1 1 | 233 227 | (-) 27255 | 0.007345 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.027568 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.024501 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.029611 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.022743 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.011838 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.007156 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.018420 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.018909 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.014182 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.016392 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.024501 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.020929 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.021338 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.012687 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.010043 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.013089 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.012513 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | 0.008717 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | 0.010186 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.029611 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.022743 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.021338 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.012687 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.016120 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | -0.007548 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | 0.007431 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.011838 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.007156 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.010043 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | -0.007548 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018420 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.018909 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.013089 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.012513 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | 0.007431 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.014182 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.016392 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | 0.008717 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.010186 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.007402 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.025323 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.008059 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.022466 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.020502 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.007669 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.014269 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.014909 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.013051 |
| 3 3 3 3 | 9 3 1 1 | 264 258 | (-) 34974 | 0.007345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.196779
Printed all double excitations greater than 0.007150
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6569 %
Double Excitation Contribution (+/-): 0.8904 % / 2.4527 %
||T1||/||T2|| : 5.3770
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 | | -0.542328 |
| 2 2 | 2 1 | 226 | | -0.363328 |
| 2 2 | 3 1 | 227 | | -0.196872 |
| 3 3 | 1 1 | 256 | | 0.542328 |
| 3 3 | 2 1 | 257 | | 0.363328 |
| 3 3 | 3 1 | 258 | | 0.196872 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.008852 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | 0.009372 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.009871 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | 0.007420 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.012945 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.013887 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | 0.008293 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | -0.009413 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.010055 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.010798 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.015677 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.017133 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | -0.010708 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | 0.011973 |
| 2 1 2 1 | 1 9 1 4 | 225 177 | (-) 25377 | 0.007344 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.017016 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.019115 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | -0.010786 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | 0.012364 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.010536 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.011962 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | -0.008168 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.009151 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.011393 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.013467 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.007437 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.008853 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.011466 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.013574 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.008046 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.009471 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.008852 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.009372 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.009871 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | -0.007420 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | -0.012945 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | 0.013887 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | -0.008293 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.009413 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.010055 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.010798 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.015677 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.017133 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.010708 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.011973 |
| 3 1 3 1 | 1 9 1 4 | 256 177 | (-) 32817 | -0.007344 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.017016 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.019115 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.010786 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.012364 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.010536 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.011962 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | 0.008168 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | -0.009151 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.011393 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.013467 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.007437 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.008853 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.011466 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.013574 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008046 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.009471 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.007894 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.026612 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.008448 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.023342 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.021190 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.007931 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007379 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.014757 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.015165 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.013156 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | 0.029620 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.026282 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.022305 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.032388 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.012952 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.017606 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.021225 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.014508 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.017070 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.026282 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | 0.022155 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.012179 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.022815 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.010666 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.011499 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.014631 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.008607 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.010345 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.022305 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.032388 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.012179 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.022815 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | 0.016553 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | 0.007984 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | -0.007814 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.012952 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.010666 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | 0.007984 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.017606 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.021225 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.011499 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.014631 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | -0.007814 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.014508 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.017070 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | 0.008607 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.010345 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.007894 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.026612 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.008448 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.023342 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.021190 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.007931 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007379 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.014757 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.015165 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.013156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.196628
Printed all double excitations greater than 0.007314
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= 0.272144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227334 6.186078
2 0.268480 7.305700
3 0.272155 7.405711
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.091713283785097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1737 %
Double Excitation Contribution (+/-): 1.3564 % / 2.4699 %
||T1||/||T2|| : 5.0135
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 | | 0.831941 |
| 1 1 | 2 4 | 170 | | -0.422897 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.041359 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.044271 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.041359 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.044271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.196136
Printed all double excitations greater than 0.039122
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8091 %
Double Excitation Contribution (+/-): 1.3625 % / 1.8283 %
||T1||/||T2|| : 5.5081
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 | | 0.528870 |
| 2 2 | 2 1 | 226 | | 0.364799 |
| 2 2 | 3 1 | 227 | | 0.215015 |
| 3 3 | 1 1 | 256 | | 0.528870 |
| 3 3 | 2 1 | 257 | | 0.364799 |
| 3 3 | 3 1 | 258 | | 0.215015 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.008459 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | 0.011762 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.008968 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.007189 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | -0.007871 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | -0.012887 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | 0.013224 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | -0.008640 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | 0.009087 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.009719 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.010559 |
| 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | -0.007167 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.015624 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.016352 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.011141 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.011595 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.016771 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.018397 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.011057 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.012155 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.010473 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.011485 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | 0.008429 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | -0.008944 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.011198 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.013019 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007584 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.008764 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.011323 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.013116 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.008251 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.009359 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.008459 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.011762 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.008968 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.007189 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | -0.007871 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | -0.012887 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | 0.013224 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | -0.008640 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.009087 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.009719 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.010559 |
| 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | -0.007167 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.015624 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.016352 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.011141 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.011595 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.016771 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.018397 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.011057 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.012155 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.010473 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.011485 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | 0.008429 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | -0.008944 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.011198 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.013019 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.007584 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.008764 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.011323 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.013116 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008251 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.009359 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.007393 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.025301 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.008053 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.022456 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.020497 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.007668 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007148 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.014255 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.014902 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.013048 |
| 2 2 2 2 | 9 3 1 1 | 233 227 | (-) 27255 | 0.007345 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.027532 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.024471 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.029583 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.022720 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.011826 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.007150 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.018407 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.018900 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.014176 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.016387 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.024471 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.020904 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.021318 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.012674 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.010033 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.013080 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.012506 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | 0.008713 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | 0.010183 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.029583 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.022720 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.021318 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.012674 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.016110 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | -0.007542 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | 0.007427 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.011826 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.007150 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.010033 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | -0.007542 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018407 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.018900 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.013080 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.012506 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | 0.007427 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.014176 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.016387 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | 0.008713 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.010183 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.007393 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.025301 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.008053 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.022456 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.020497 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.007668 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007148 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.014255 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.014902 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.013048 |
| 3 3 3 3 | 9 3 1 1 | 264 258 | (-) 34974 | 0.007345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.196783
Printed all double excitations greater than 0.007145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6610 %
Double Excitation Contribution (+/-): 0.8892 % / 2.4498 %
||T1||/||T2|| : 5.3805
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 | | -0.542355 |
| 2 2 | 2 1 | 226 | | -0.363326 |
| 2 2 | 3 1 | 227 | | -0.196859 |
| 3 3 | 1 1 | 256 | | 0.542355 |
| 3 3 | 2 1 | 257 | | 0.363326 |
| 3 3 | 3 1 | 258 | | 0.196859 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.008850 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | 0.009358 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.009857 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | 0.007411 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.012931 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.013873 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | 0.008285 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | -0.009404 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.010044 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.010788 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.015664 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.017121 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | -0.010700 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | 0.011965 |
| 2 1 2 1 | 1 9 1 4 | 225 177 | (-) 25377 | 0.007339 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.017006 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.019104 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | -0.010779 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | 0.012357 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.010531 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.011957 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | -0.008164 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.009147 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.011388 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.013462 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.007434 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.008849 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.011463 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.013572 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.008044 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.009468 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.008850 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.009358 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.009857 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | -0.007411 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | -0.012931 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | 0.013873 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | -0.008285 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.009404 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.010044 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.010788 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.015664 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.017121 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.010700 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.011965 |
| 3 1 3 1 | 1 9 1 4 | 256 177 | (-) 32817 | -0.007339 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.017006 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.019104 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.010779 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.012357 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.010531 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.011957 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | 0.008164 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | -0.009147 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.011388 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.013462 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.007434 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.008849 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.011463 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.013572 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008044 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.009468 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.007887 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.026590 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.008441 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.023331 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.021185 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.007929 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007378 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.014744 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.015157 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.013152 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | 0.029582 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.026251 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.022281 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.032360 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.012940 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.017595 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.021215 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.014503 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.017067 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.026251 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | 0.022131 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.012165 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.022797 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.010657 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.011491 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.014625 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.008603 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.010343 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.022281 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.032360 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.012165 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.022797 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | 0.016545 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | 0.007979 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | -0.007813 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.012940 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.010657 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | 0.007979 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.017595 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.021215 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.011491 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.014625 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | -0.007813 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.014503 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.017067 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | 0.008603 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.010343 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.007887 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.026590 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.008441 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.023331 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.021185 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.007929 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007378 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.014744 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.015157 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.013152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.196633
Printed all double excitations greater than 0.007309
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= 0.268480
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227352 6.186574
2 0.268488 7.305930
Converged root to diff. -0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.095380157881010
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1827 %
Double Excitation Contribution (+/-): 1.3525 % / 2.4649 %
||T1||/||T2|| : 5.0196
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 | | 0.831979 |
| 1 1 | 2 4 | 170 | | -0.422903 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.041283 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.044198 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.041283 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.044198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.196146
Printed all double excitations greater than 0.039076
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8150 %
Double Excitation Contribution (+/-): 1.3593 % / 1.8257 %
||T1||/||T2|| : 5.5134
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 | | 0.528900 |
| 2 2 | 2 1 | 226 | | 0.364790 |
| 2 2 | 3 1 | 227 | | 0.215019 |
| 3 3 | 1 1 | 256 | | 0.528900 |
| 3 3 | 2 1 | 257 | | 0.364790 |
| 3 3 | 3 1 | 258 | | 0.215019 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.008457 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | 0.011738 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.008953 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.007181 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | -0.007857 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | -0.012864 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | 0.013203 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | -0.008626 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | 0.009074 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.009702 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.010543 |
| 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | -0.007158 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.015605 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.016333 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.011128 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.011583 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.016754 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.018382 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.011046 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.012145 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.010465 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.011478 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | 0.008424 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | -0.008939 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.011193 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.013013 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007580 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.008760 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.011320 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.013113 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.008249 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.009356 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.008457 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.011738 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.008953 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.007181 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | -0.007857 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | -0.012864 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | 0.013203 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | -0.008626 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.009074 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.009702 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.010543 |
| 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | -0.007158 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.015605 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.016333 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.011128 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.011583 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.016754 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.018382 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.011046 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.012145 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.010465 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.011478 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | 0.008424 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | -0.008939 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.011193 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.013013 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.007580 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.008760 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.011320 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.013113 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008249 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.009356 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.007384 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.025270 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.008043 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.022443 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.020491 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.007666 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007147 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.014238 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.014892 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.013044 |
| 2 2 2 2 | 9 3 1 1 | 233 227 | (-) 27255 | 0.007343 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.027470 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.024421 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.029535 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.022686 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.011807 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.007140 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.018391 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.018885 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.014171 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.016381 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.024421 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.020866 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.021287 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.012656 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.010019 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.013069 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.012496 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | 0.008710 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | 0.010179 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.029535 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.022686 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.021287 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.012656 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.016095 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | -0.007534 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | 0.007423 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.011807 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.007140 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.010019 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | -0.007534 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018391 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.018885 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.013069 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.012496 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | 0.007423 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.014171 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.016381 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | 0.008710 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.010179 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.007384 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.025270 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.008043 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.022443 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.020491 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.007666 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007147 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.014238 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.014892 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.013044 |
| 3 3 3 3 | 9 3 1 1 | 264 258 | (-) 34974 | 0.007343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.196789
Printed all double excitations greater than 0.007139
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227490 6.190312
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227491 6.190358
Converged root to diff. -0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.136376685436375
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2758 %
Double Excitation Contribution (+/-): 1.3101 % / 2.4142 %
||T1||/||T2|| : 5.0844
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 | | 0.832161 |
| 1 1 | 2 4 | 170 | | -0.423091 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.040454 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.043427 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.040454 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.043427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.196240
Printed all double excitations greater than 0.038597
*******************************************************************************
--------------------------
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= 0.299412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2132780453 5.8035908329
2 0.2905514691 7.9063076573
3 0.2959630291 8.0535636976
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.150590110252438
@@ 2 2 -107.073316686445693
@@ 2 3 -107.067905126371514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5779 %
Double Excitation Contribution : 10.4221 %
||T1||/||T2|| : 2.9317
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 | | 0.815828 |
| 1 2 | 2 1 | 126 | | -0.401222 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.098495 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.075510 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.089182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9219
Printed all single excitations greater than 0.189291
Printed all double excitations greater than 0.064567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4478 %
Double Excitation Contribution : 9.5522 %
||T1||/||T2|| : 3.0771
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 | | 0.742699 |
| 2 1 | 2 4 | 95 | | 0.506881 |
| 2 1 | 3 4 | 96 | | 0.246716 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 25 4 3 | 121 137 | 26777 | 0.062110 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.077472 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.078543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.190208
Printed all double excitations greater than 0.061813
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3695 %
Double Excitation Contribution : 9.6305 %
||T1||/||T2|| : 3.0633
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 | | -0.229143 |
| 1 2 | 3 1 | 127 | | -0.785856 |
| 1 2 | 4 1 | 128 | | 0.318159 |
| 1 2 | 7 1 | 131 | | 0.295709 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 18 1 4 | 3 186 | 36263 | 0.092591 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | 36267 | -0.069457 |
| 2 1 1 1 | 9 18 1 4 | 9 186 | 36269 | -0.064688 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | 36294 | 0.081996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9397
Printed all single excitations greater than 0.190126
Printed all double excitations greater than 0.062066
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= 0.295963
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213293 5.804008
2 0.290560 7.906542
3 0.295971 8.053782
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.067897103272799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5965 %
Double Excitation Contribution : 10.4035 %
||T1||/||T2|| : 2.9346
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 | | 0.815908 |
| 1 2 | 2 1 | 126 | | -0.401270 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.098376 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.075461 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.089048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9220
Printed all single excitations greater than 0.189311
Printed all double excitations greater than 0.064509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4629 %
Double Excitation Contribution : 9.5371 %
||T1||/||T2|| : 3.0798
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 | | 0.742761 |
| 2 1 | 2 4 | 95 | | 0.506917 |
| 2 1 | 3 4 | 96 | | 0.246746 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 25 4 3 | 121 137 | 26777 | 0.062070 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.077364 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.078438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.190224
Printed all double excitations greater than 0.061764
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3849 %
Double Excitation Contribution : 9.6151 %
||T1||/||T2|| : 3.0660
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 | | -0.229214 |
| 1 2 | 3 1 | 127 | | -0.785915 |
| 1 2 | 4 1 | 128 | | 0.318156 |
| 1 2 | 7 1 | 131 | | 0.295749 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 18 1 4 | 3 186 | 36263 | 0.092489 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | 36267 | -0.069418 |
| 2 1 1 1 | 9 18 1 4 | 9 186 | 36269 | -0.064672 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | 36294 | 0.081882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.190142
Printed all double excitations greater than 0.062016
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= 0.290560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213317 5.804660
2 0.290577 7.907007
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.073290981449631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6251 %
Double Excitation Contribution : 10.3749 %
||T1||/||T2|| : 2.9392
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 | | 0.816049 |
| 1 2 | 2 1 | 126 | | -0.401327 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.098195 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.075390 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.088840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9221
Printed all single excitations greater than 0.189341
Printed all double excitations greater than 0.064420
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4857 %
Double Excitation Contribution : 9.5143 %
||T1||/||T2|| : 3.0839
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 | | 0.742863 |
| 2 1 | 2 4 | 95 | | 0.506971 |
| 2 1 | 3 4 | 96 | | 0.246779 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 25 4 3 | 121 137 | 26777 | 0.062011 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.077201 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.078280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.190248
Printed all double excitations greater than 0.061690
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.213317
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213640 5.813433
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.213640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213639 5.813422
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.150228815855229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0023 %
Double Excitation Contribution : 9.9977 %
||T1||/||T2|| : 3.0004
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 | | 0.817662 |
| 1 2 | 2 1 | 126 | | -0.402113 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.095765 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.074425 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.086036 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.063295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9254
Printed all single excitations greater than 0.189739
Printed all double excitations greater than 0.063238
*******************************************************************************
--------------------------
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= 0.295490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2119986255 5.7687760494
2 0.2890500362 7.8654515921
3 0.2927862341 7.9671187083
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.151869530042106
@@ 2 2 -107.074818119260286
@@ 2 3 -107.071081921374230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1438 %
Double Excitation Contribution (+/-): 1.1596 % / 2.6965 %
||T1||/||T2|| : 4.9932
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 | | 0.835393 |
| 1 2 | 2 1 | 126 | | -0.418206 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.049635 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.042100 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.045556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9376
Printed all single excitations greater than 0.196106
Printed all double excitations greater than 0.039274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5336 %
Double Excitation Contribution (+/-): 1.0434 % / 2.4230 %
||T1||/||T2|| : 5.2771
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 | | 0.745493 |
| 2 1 | 2 4 | 95 | | 0.520432 |
| 2 1 | 3 4 | 96 | | 0.261443 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.038742 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.038494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.196503
Printed all double excitations greater than 0.037237
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4794 %
Double Excitation Contribution (+/-): 1.0655 % / 2.4551 %
||T1||/||T2|| : 5.2349
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 | | -0.257978 |
| 1 2 | 3 1 | 127 | | -0.773448 |
| 1 2 | 4 1 | 128 | | 0.334861 |
| 1 2 | 7 1 | 131 | | 0.326519 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.043880 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | -0.040385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.196448
Printed all double excitations greater than 0.037526
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= 0.292786
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212017 5.769282
2 0.289062 7.865790
3 0.292799 7.967457
Converged root to diff. -0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.071069494847904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1500 %
Double Excitation Contribution (+/-): 1.1576 % / 2.6924 %
||T1||/||T2|| : 4.9974
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 | | 0.835412 |
| 1 2 | 2 1 | 126 | | -0.418226 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.049585 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.042047 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.045504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9376
Printed all single excitations greater than 0.196112
Printed all double excitations greater than 0.039243
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5384 %
Double Excitation Contribution (+/-): 1.0418 % / 2.4199 %
||T1||/||T2|| : 5.2809
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 | | 0.745530 |
| 2 1 | 2 4 | 95 | | 0.520444 |
| 2 1 | 3 4 | 96 | | 0.261432 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.038701 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.038454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.196508
Printed all double excitations greater than 0.037211
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4845 %
Double Excitation Contribution (+/-): 1.0637 % / 2.4518 %
||T1||/||T2|| : 5.2388
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 | | -0.258028 |
| 1 2 | 3 1 | 127 | | -0.773470 |
| 1 2 | 4 1 | 128 | | 0.334853 |
| 1 2 | 7 1 | 131 | | 0.326505 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.043836 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | -0.040342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.196453
Printed all double excitations greater than 0.037499
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= 0.289062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212034 5.769746
2 0.289074 7.866113
Converged root to diff. -0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.074793820261476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1587 %
Double Excitation Contribution (+/-): 1.1545 % / 2.6867 %
||T1||/||T2|| : 5.0033
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 | | 0.835460 |
| 1 2 | 2 1 | 126 | | -0.418244 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.049513 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.041967 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.045427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9377
Printed all single excitations greater than 0.196121
Printed all double excitations greater than 0.039198
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5453 %
Double Excitation Contribution (+/-): 1.0393 % / 2.4154 %
||T1||/||T2|| : 5.2864
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 | | 0.745566 |
| 2 1 | 2 4 | 95 | | 0.520459 |
| 2 1 | 3 4 | 96 | | 0.261432 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.038642 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.038394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.196515
Printed all double excitations greater than 0.037173
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.212034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212299 5.776946
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.212299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212302 5.777032
Converged root to diff. -0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.151566128418438
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3236 %
Double Excitation Contribution (+/-): 1.0961 % / 2.5803 %
||T1||/||T2|| : 5.1186
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 | | 0.835898 |
| 1 2 | 2 1 | 126 | | -0.418576 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.048204 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.040388 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.043958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9380
Printed all single excitations greater than 0.196289
Printed all double excitations greater than 0.038348
*******************************************************************************
--------------------------
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= 0.299412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2132780453 5.8035908329
2 0.2905514691 7.9063076573
3 0.2959630291 8.0535636976
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.150590110252423
@@ 3 2 -107.073316686445693
@@ 3 3 -107.067905126371500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5779 %
Double Excitation Contribution : 10.4221 %
||T1||/||T2|| : 2.9317
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 | | 0.815828 |
| 1 3 | 2 1 | 142 | | -0.401222 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.089182 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.098495 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.075510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9219
Printed all single excitations greater than 0.189291
Printed all double excitations greater than 0.064567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4478 %
Double Excitation Contribution : 9.5522 %
||T1||/||T2|| : 3.0771
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 | | 0.742699 |
| 3 1 | 2 4 | 95 | | 0.506881 |
| 3 1 | 3 4 | 96 | | 0.246716 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 25 4 3 | 121 137 | 26777 | 0.062110 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.078543 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.077472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.190208
Printed all double excitations greater than 0.061813
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3695 %
Double Excitation Contribution : 9.6305 %
||T1||/||T2|| : 3.0633
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 | | -0.229143 |
| 1 3 | 3 1 | 143 | | -0.785856 |
| 1 3 | 4 1 | 144 | | 0.318159 |
| 1 3 | 7 1 | 147 | | 0.295709 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 41 3 4 | 71 209 | 40839 | 0.081996 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | 40870 | 0.092591 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | 40874 | -0.069457 |
| 3 1 1 1 | 15 41 4 4 | 108 209 | 40876 | -0.064688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9397
Printed all single excitations greater than 0.190126
Printed all double excitations greater than 0.062066
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= 0.295963
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213293 5.804008
2 0.290560 7.906542
3 0.295971 8.053782
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.067897103272799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5965 %
Double Excitation Contribution : 10.4035 %
||T1||/||T2|| : 2.9346
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 | | 0.815908 |
| 1 3 | 2 1 | 142 | | -0.401270 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.089048 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.098376 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.075461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9220
Printed all single excitations greater than 0.189311
Printed all double excitations greater than 0.064509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4629 %
Double Excitation Contribution : 9.5371 %
||T1||/||T2|| : 3.0798
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 | | 0.742761 |
| 3 1 | 2 4 | 95 | | 0.506917 |
| 3 1 | 3 4 | 96 | | 0.246746 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 25 4 3 | 121 137 | 26777 | 0.062070 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.078438 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.077364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.190224
Printed all double excitations greater than 0.061764
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3849 %
Double Excitation Contribution : 9.6151 %
||T1||/||T2|| : 3.0660
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 | | -0.229214 |
| 1 3 | 3 1 | 143 | | -0.785915 |
| 1 3 | 4 1 | 144 | | 0.318156 |
| 1 3 | 7 1 | 147 | | 0.295749 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 41 3 4 | 71 209 | 40839 | 0.081882 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | 40870 | 0.092489 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | 40874 | -0.069418 |
| 3 1 1 1 | 15 41 4 4 | 108 209 | 40876 | -0.064672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.190142
Printed all double excitations greater than 0.062016
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= 0.290560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213317 5.804660
2 0.290577 7.907007
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.073290981449631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6251 %
Double Excitation Contribution : 10.3749 %
||T1||/||T2|| : 2.9392
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 | | 0.816049 |
| 1 3 | 2 1 | 142 | | -0.401327 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.088840 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.098195 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.075390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9221
Printed all single excitations greater than 0.189341
Printed all double excitations greater than 0.064420
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4857 %
Double Excitation Contribution : 9.5143 %
||T1||/||T2|| : 3.0839
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 | | 0.742863 |
| 3 1 | 2 4 | 95 | | 0.506971 |
| 3 1 | 3 4 | 96 | | 0.246779 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 25 4 3 | 121 137 | 26777 | 0.062011 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.078280 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.077201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.190248
Printed all double excitations greater than 0.061690
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.213317
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213640 5.813433
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.213640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213639 5.813422
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.150228815855215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0023 %
Double Excitation Contribution : 9.9977 %
||T1||/||T2|| : 3.0004
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 | | 0.817662 |
| 1 3 | 2 1 | 142 | | -0.402113 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.086036 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.063295 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.095765 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.074425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9254
Printed all single excitations greater than 0.189739
Printed all double excitations greater than 0.063238
*******************************************************************************
--------------------------
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= 0.295490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2119986255 5.7687760494
2 0.2890500362 7.8654515921
3 0.2927862341 7.9671187083
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.151869530042092
@@ 3 2 -107.074818119260286
@@ 3 3 -107.071081921374230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1438 %
Double Excitation Contribution (+/-): 1.1596 % / 2.6965 %
||T1||/||T2|| : 4.9932
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 | | 0.835393 |
| 1 3 | 2 1 | 142 | | -0.418206 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.045556 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.049635 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.042100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9376
Printed all single excitations greater than 0.196106
Printed all double excitations greater than 0.039274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5336 %
Double Excitation Contribution (+/-): 1.0434 % / 2.4230 %
||T1||/||T2|| : 5.2771
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 | | 0.745493 |
| 3 1 | 2 4 | 95 | | 0.520432 |
| 3 1 | 3 4 | 96 | | 0.261443 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.038494 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.038742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.196503
Printed all double excitations greater than 0.037237
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4794 %
Double Excitation Contribution (+/-): 1.0655 % / 2.4551 %
||T1||/||T2|| : 5.2349
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 | | -0.257978 |
| 1 3 | 3 1 | 143 | | -0.773448 |
| 1 3 | 4 1 | 144 | | 0.334861 |
| 1 3 | 7 1 | 147 | | 0.326519 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | -0.040385 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.043880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.196448
Printed all double excitations greater than 0.037526
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= 0.292786
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212017 5.769282
2 0.289062 7.865790
3 0.292799 7.967457
Converged root to diff. -0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.071069494847890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1500 %
Double Excitation Contribution (+/-): 1.1576 % / 2.6924 %
||T1||/||T2|| : 4.9974
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 | | 0.835412 |
| 1 3 | 2 1 | 142 | | -0.418226 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.045504 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.049585 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.042047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9376
Printed all single excitations greater than 0.196112
Printed all double excitations greater than 0.039243
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5384 %
Double Excitation Contribution (+/-): 1.0418 % / 2.4199 %
||T1||/||T2|| : 5.2809
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 | | 0.745530 |
| 3 1 | 2 4 | 95 | | 0.520444 |
| 3 1 | 3 4 | 96 | | 0.261432 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.038454 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.038701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.196508
Printed all double excitations greater than 0.037211
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4845 %
Double Excitation Contribution (+/-): 1.0637 % / 2.4518 %
||T1||/||T2|| : 5.2388
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 | | -0.258028 |
| 1 3 | 3 1 | 143 | | -0.773470 |
| 1 3 | 4 1 | 144 | | 0.334853 |
| 1 3 | 7 1 | 147 | | 0.326505 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | -0.040342 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.043836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.196453
Printed all double excitations greater than 0.037499
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= 0.289062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212034 5.769746
2 0.289074 7.866113
Converged root to diff. -0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.074793820261462
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1587 %
Double Excitation Contribution (+/-): 1.1545 % / 2.6867 %
||T1||/||T2|| : 5.0033
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 | | 0.835460 |
| 1 3 | 2 1 | 142 | | -0.418244 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.045427 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.049513 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.041967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9377
Printed all single excitations greater than 0.196121
Printed all double excitations greater than 0.039198
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5453 %
Double Excitation Contribution (+/-): 1.0393 % / 2.4154 %
||T1||/||T2|| : 5.2864
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 | | 0.745566 |
| 3 1 | 2 4 | 95 | | 0.520459 |
| 3 1 | 3 4 | 96 | | 0.261432 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.038394 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.038642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.196515
Printed all double excitations greater than 0.037173
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.212034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212299 5.776946
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.212299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212302 5.777032
Converged root to diff. -0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.151566128418423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3236 %
Double Excitation Contribution (+/-): 1.0961 % / 2.5803 %
||T1||/||T2|| : 5.1186
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 | | 0.835898 |
| 1 3 | 2 1 | 142 | | -0.418576 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.043958 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.048204 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.040388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9380
Printed all single excitations greater than 0.196289
Printed all double excitations greater than 0.038348
*******************************************************************************
--------------------------
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= 0.352499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2735227034 7.4429313715
2 0.2748079788 7.4779054964
3 0.3483090818 9.4779722484
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.090345452134883
@@ 4 2 -107.089060176656218
@@ 4 3 -107.015559073712211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9710 %
Double Excitation Contribution : 10.0290 %
||T1||/||T2|| : 2.9952
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 | | 0.529889 |
| 2 3 | 2 1 | 97 | | 0.349504 |
| 3 2 | 1 1 | 65 | | 0.529889 |
| 3 2 | 2 1 | 66 | | 0.349503 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.014194 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.017412 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.032211 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.036749 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.062983 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.022950 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.047933 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.041728 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.016002 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.014313 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.031450 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.035123 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.057764 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.021121 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.041354 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.033773 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.012804 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.018299 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.020902 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024098 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.040156 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.015744 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.031581 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.025569 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.021866 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.034336 |
| 4 1 1 1 | 5 50 1 4 | 5 218 | 65763 | 0.014714 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.038121 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.023696 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.026600 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.026667 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.031450 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.035123 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.057764 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.021121 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.041354 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.033773 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.012804 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.012824 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.018507 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.013975 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.023462 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.024189 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.017805 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.017179 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.018299 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.012758 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.018609 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.014509 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.020214 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.015130 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | -0.028103 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.021866 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.034336 |
| 3 1 2 1 | 21 35 1 3 | 85 147 | 56897 | 0.014714 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | 0.038121 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.023696 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.026600 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.026667 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.020689 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.023332 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.036691 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.014937 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.027551 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.020107 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.018609 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.014509 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.014194 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.017412 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.032211 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.036749 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.062983 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.022950 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.047933 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.041728 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.016002 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.020689 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.023332 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.036691 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.014937 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.027551 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.020107 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.012824 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.018507 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.013975 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.023462 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.024189 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.017805 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.017179 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.017152 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.012758 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.020214 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.015130 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.028103 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.014313 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.020902 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.024098 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.040156 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.015745 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.031581 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.025569 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.017152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.189706
Printed all double excitations greater than 0.012667
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1278 %
Double Excitation Contribution : 9.8722 %
||T1||/||T2|| : 3.0215
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 | | 0.532413 |
| 2 3 | 2 1 | 97 | | 0.348339 |
| 3 2 | 1 1 | 65 | | -0.532413 |
| 3 2 | 2 1 | 66 | | -0.348339 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.014240 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.017476 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.031574 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036302 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.062778 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.022814 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.047938 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.041827 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.016009 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.014325 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012674 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.031574 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035250 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.058026 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.021197 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.041558 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.033990 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.012863 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.018225 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.019464 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.023100 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.039279 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.015423 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.031195 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.025336 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.021951 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.034468 |
| 4 1 1 1 | 5 50 1 4 | 5 218 | 65763 | 0.014765 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.038284 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.023785 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.026719 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.026776 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.031574 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.035250 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.058026 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.021197 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.041558 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.033990 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.012863 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.012723 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.018401 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.013893 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.023347 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.024075 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.017733 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.017110 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.018225 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.016544 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.013605 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | 0.020279 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | -0.015179 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.028209 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.021951 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.034468 |
| 3 1 2 1 | 21 35 1 3 | 85 147 | 56897 | -0.014765 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.038284 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.023785 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.026719 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026776 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.020515 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.023100 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.036468 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.014780 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.027431 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.020110 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | 0.016544 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.013605 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.014240 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.017476 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.031574 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.036302 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.062778 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.022814 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.047938 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.041827 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.016009 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.020515 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.023100 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.036468 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.014780 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.027431 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.020110 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | 0.012723 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.018401 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | -0.013893 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.023347 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.024075 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.017733 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.017110 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | 0.016544 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.020279 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.015179 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.028209 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.014325 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012674 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.019464 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.023100 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.039279 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.015423 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.031195 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.025336 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.016544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.189871
Printed all double excitations greater than 0.012568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9629 %
Double Excitation Contribution : 10.0371 %
||T1||/||T2|| : 2.9938
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 | | -0.390295 |
| 2 3 | 2 1 | 97 | | 0.511754 |
| 3 2 | 1 1 | 65 | | -0.389544 |
| 3 2 | 2 1 | 66 | | 0.510761 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.013056 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.024357 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.026575 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.047672 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.015820 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.035136 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.032927 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.023892 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.024342 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.043774 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.013723 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.029811 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.027286 |
| 4 1 1 1 | 13 37 4 3 | 61 149 | 57125 | 0.013591 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.026008 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.029446 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.035228 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.059469 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.022147 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.045852 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.039848 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.015538 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.013927 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | -0.017200 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | 0.013887 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.016490 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.024134 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.029149 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.014974 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.020121 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.018958 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.023938 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.024390 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.043859 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.013750 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.029869 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.027338 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.018938 |
| 4 1 1 1 | 16 52 2 4 | 32 220 | 66042 | 0.014221 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.026659 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.020643 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.032947 |
| 4 1 1 1 | 7 52 3 4 | 39 220 | 66049 | 0.014257 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.036418 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.023308 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.025765 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.026058 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.015568 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.013954 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | 0.015139 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.020384 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.016458 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.024087 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.029093 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.014945 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.020082 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.018921 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.016746 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.027400 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.033980 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.054072 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.020555 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.039442 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.032050 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.013082 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.024403 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.026629 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.047764 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.015851 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.035205 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.032991 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.027453 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.034045 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.054177 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.020595 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.039519 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.032112 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.018901 |
| 2 1 3 1 | 17 37 1 3 | 112 149 | 57176 | 0.014194 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.026607 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.020603 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.032883 |
| 2 1 3 1 | 24 37 1 3 | 119 149 | 57183 | 0.014229 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.036347 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.023263 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.025715 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | -0.019157 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.015772 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.015169 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.020424 |
| 2 1 3 1 | 12 51 1 4 | 107 219 | 65991 | 0.013618 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.016778 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.029505 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.035294 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.059585 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.022190 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.045941 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.039925 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | -0.017233 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | 0.013913 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | -0.019194 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.015802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.189698
Printed all double excitations greater than 0.012673
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= 0.348309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273537 7.443315
2 0.274821 7.478255
3 0.348322 9.478330
Converged root to diff. -0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -107.015545942524042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9905 %
Double Excitation Contribution : 10.0095 %
||T1||/||T2|| : 2.9984
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 | | 0.529950 |
| 2 3 | 2 1 | 97 | | 0.349545 |
| 3 2 | 1 1 | 65 | | 0.529951 |
| 3 2 | 2 1 | 66 | | 0.349544 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.014188 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.017409 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.032153 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.036687 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.062895 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.022919 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.047899 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.041717 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.015997 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.014313 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.031382 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.035053 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.057667 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.021085 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.041317 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.033764 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.012799 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.018295 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.020872 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024066 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.040105 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.015728 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.031561 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.025564 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.021825 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.034290 |
| 4 1 1 1 | 5 50 1 4 | 5 218 | 65763 | 0.014695 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.038082 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.023679 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.026587 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.026660 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.031382 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.035053 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.057667 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.021085 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.041317 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.033763 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.012799 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.012797 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.018477 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.013953 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.023436 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.024166 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.017794 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.017172 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.018295 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.012751 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.018595 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.014502 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.020161 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.015095 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | -0.028050 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.021825 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.034290 |
| 3 1 2 1 | 21 35 1 3 | 85 147 | 56897 | 0.014695 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | 0.038082 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.023679 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.026587 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.026660 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.020654 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.023295 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.036638 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.014917 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.027530 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.020103 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.018595 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.014502 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.014188 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.017409 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.032153 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.036687 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.062895 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.022919 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.047899 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.041717 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.015997 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.020654 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.023295 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.036638 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.014917 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.027530 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.020103 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.012797 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.018477 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.013953 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.023436 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.024166 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.017794 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.017172 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.017139 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.012751 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.020161 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.015095 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.028050 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.014313 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.020872 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.024066 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.040105 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.015728 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.031561 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.025564 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.017139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.189727
Printed all double excitations greater than 0.012655
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1477 %
Double Excitation Contribution : 9.8523 %
||T1||/||T2|| : 3.0249
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 | | 0.532483 |
| 2 3 | 2 1 | 97 | | 0.348370 |
| 3 2 | 1 1 | 65 | | -0.532483 |
| 3 2 | 2 1 | 66 | | -0.348370 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.014235 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.017474 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.031504 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036232 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.062690 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.022780 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.047905 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.041818 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.016003 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.014325 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012677 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.031504 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035176 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.057927 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.021160 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.041520 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.033980 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.012857 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.018221 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.019423 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.023061 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.039229 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.015405 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.031176 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.025331 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.021911 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.034423 |
| 4 1 1 1 | 5 50 1 4 | 5 218 | 65763 | 0.014746 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.038247 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.023769 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.026707 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.026770 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.031504 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.035176 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.057927 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.021160 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.041520 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.033980 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.012857 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.012697 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.018371 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.013872 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.023320 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.024053 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.017722 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.017102 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.018221 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.016530 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.013600 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | 0.020225 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | -0.015143 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.028156 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.021911 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.034423 |
| 3 1 2 1 | 21 35 1 3 | 85 147 | 56897 | -0.014746 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.038247 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.023769 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.026707 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026770 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.020479 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.023061 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.036413 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.014761 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.027408 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.020104 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | 0.016530 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.013600 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.014235 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.017474 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.031504 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.036232 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.062690 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.022780 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.047905 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.041818 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.016003 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.020479 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.023061 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.036413 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.014761 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.027408 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.020104 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | 0.012697 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.018371 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | -0.013872 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.023320 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.024053 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.017722 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.017102 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | 0.016530 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.020225 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.015143 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.028156 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.014325 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012677 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.019423 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.023061 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.039229 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.015405 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.031176 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.025331 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.016530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.189892
Printed all double excitations greater than 0.012555
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9845 %
Double Excitation Contribution : 10.0155 %
||T1||/||T2|| : 2.9974
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 | | -0.390340 |
| 2 3 | 2 1 | 97 | | 0.511811 |
| 3 2 | 1 1 | 65 | | -0.389592 |
| 3 2 | 2 1 | 66 | | 0.510821 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.013054 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.024307 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.026513 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.047598 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.015790 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.035110 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.032918 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.023832 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.024274 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.043691 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.013694 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.029783 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.027275 |
| 4 1 1 1 | 13 37 4 3 | 61 149 | 57125 | 0.013587 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.026001 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.029383 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.035173 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.059389 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.022119 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.045821 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.039840 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.015531 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.013926 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | -0.017178 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | 0.013878 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.016454 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.024098 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.029118 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.014961 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.020110 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.018954 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.023878 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.024320 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.043775 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.013721 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.029840 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.027327 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.018893 |
| 4 1 1 1 | 16 52 2 4 | 32 220 | 66042 | 0.014191 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.026613 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.020607 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.032907 |
| 4 1 1 1 | 7 52 3 4 | 39 220 | 66049 | 0.014239 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.036382 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.023293 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.025753 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.026052 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.015561 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.013953 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | 0.015090 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.020340 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.016423 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.024051 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.029062 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.014933 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.020071 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.018917 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.016745 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.027332 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.033916 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.053985 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.020522 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.039408 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.032042 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.013079 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.024353 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.026566 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.047690 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.015821 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.035177 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.032981 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.027385 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.033982 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.054089 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.020562 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.039484 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.032105 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.018856 |
| 2 1 3 1 | 17 37 1 3 | 112 149 | 57176 | 0.014163 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.026561 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.020567 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.032844 |
| 2 1 3 1 | 24 37 1 3 | 119 149 | 57183 | 0.014211 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.036312 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.023248 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.025703 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | -0.019133 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.015763 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.015119 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.020379 |
| 2 1 3 1 | 12 51 1 4 | 107 219 | 65991 | 0.013613 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.016777 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.029442 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.035239 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.059504 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.022161 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.045909 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.039917 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | -0.017211 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | 0.013904 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | -0.019169 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.015793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.189720
Printed all double excitations greater than 0.012659
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= 0.274821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273753 7.449207
2 0.275028 7.483887
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= 0.275028
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273753 7.449202
2 0.275028 7.483882
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.088840536089293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3086 %
Double Excitation Contribution : 9.6914 %
||T1||/||T2|| : 3.0526
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 | | 0.530892 |
| 2 3 | 2 1 | 97 | | 0.350040 |
| 3 2 | 1 1 | 65 | | 0.530892 |
| 3 2 | 2 1 | 66 | | 0.350040 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.014080 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.017361 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.031194 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.035658 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.061469 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.022392 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.047329 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.041533 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.015902 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.014315 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012712 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.030284 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.033880 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.056070 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.020494 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.040685 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.033568 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.012697 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.018218 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.020361 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.023508 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.039291 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.015439 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.031217 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.025457 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.021142 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.033522 |
| 4 1 1 1 | 5 50 1 4 | 5 218 | 65763 | 0.014360 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.037444 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.023394 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.026373 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.026556 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.030284 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.033880 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.056070 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.020494 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.040685 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.033568 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.012697 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.017944 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.013579 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.022972 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.023798 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.017601 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.017047 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.018218 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.012686 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.018425 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.014443 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.019234 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.014461 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | -0.027139 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.021142 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.033522 |
| 3 1 2 1 | 21 35 1 3 | 85 147 | 56897 | 0.014360 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | 0.037444 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.023394 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.026373 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.026556 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.020083 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.022678 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.035742 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.014603 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.027152 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.019995 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.018425 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.014443 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.014080 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.017361 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.031194 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.035658 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.061469 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.022392 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.047329 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.041533 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.015902 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.020083 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.022678 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.035742 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.014603 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.027152 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.019995 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.017944 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.013579 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.022972 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.023798 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.017601 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.017047 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.016963 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.012686 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.019234 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.014461 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.027139 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.014315 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012712 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.020361 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.023508 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.039291 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.015439 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.031217 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.025457 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.016963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.190062
Printed all double excitations greater than 0.012452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4746 %
Double Excitation Contribution : 9.5254 %
||T1||/||T2|| : 3.0819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.533426 |
| 2 3 | 2 1 | 97 | | 0.348891 |
| 3 2 | 1 1 | 65 | | -0.533425 |
| 3 2 | 2 1 | 66 | | -0.348891 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.014125 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.017424 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | -0.012439 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.030375 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.035107 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.061224 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.022229 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.047326 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.041632 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.015905 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.014324 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012743 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.030375 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.033977 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.056303 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.020560 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.040884 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.033783 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.012755 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.018148 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.018761 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.022425 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.038393 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.015098 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.030830 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.025226 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.021226 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.033652 |
| 4 1 1 1 | 5 50 1 4 | 5 218 | 65763 | 0.014411 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.037609 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.023483 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.026493 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.026666 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.030375 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.033977 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.056303 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.020560 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.040884 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.033783 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.012755 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.017844 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.013503 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.022862 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.023692 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.017533 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.016981 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.018148 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.012422 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.016341 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.013540 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | 0.019294 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | -0.014506 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.027242 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.021226 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.033652 |
| 3 1 2 1 | 21 35 1 3 | 85 147 | 56897 | -0.014411 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.037609 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.023483 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.026493 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026666 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.019891 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.022425 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.035506 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.014439 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.027033 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.019997 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | 0.016341 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.013540 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.014125 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.017424 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.012439 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.030375 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.035107 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.061224 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.022229 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.047326 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.041632 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.015905 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.019891 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.022425 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.035506 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.014439 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.027033 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.019997 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.017844 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | -0.013503 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.022862 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.023692 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.017533 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.016981 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | 0.016341 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012422 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.019294 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.014506 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.027242 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.014324 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012743 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.018761 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.022425 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.038393 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.015098 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.030830 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.025226 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.016341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.190236
Printed all double excitations greater than 0.012345
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.273753
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273754 7.449237
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.090113739308634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3086 %
Double Excitation Contribution : 9.6914 %
||T1||/||T2|| : 3.0526
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 | | 0.530892 |
| 2 3 | 2 1 | 97 | | 0.350040 |
| 3 2 | 1 1 | 65 | | 0.530892 |
| 3 2 | 2 1 | 66 | | 0.350040 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.014080 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.017361 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.031194 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.035658 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.061469 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.022392 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.047329 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.041533 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.015902 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.014315 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012712 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.030284 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.033880 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.056070 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.020494 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.040685 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.033568 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.012697 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.018218 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.020361 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.023508 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.039291 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.015439 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.031217 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.025457 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.021142 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.033522 |
| 4 1 1 1 | 5 50 1 4 | 5 218 | 65763 | 0.014360 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.037444 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.023394 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.026373 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.026556 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.030284 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.033880 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.056070 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.020494 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.040685 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.033568 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.012697 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.017944 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.013579 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.022972 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.023798 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.017601 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.017047 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.018218 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.012686 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.018425 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.014443 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.019234 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.014461 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | -0.027139 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.021142 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.033522 |
| 3 1 2 1 | 21 35 1 3 | 85 147 | 56897 | 0.014360 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | 0.037444 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.023394 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.026373 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.026556 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.020083 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.022678 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.035742 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.014603 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.027152 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.019995 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.018425 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.014443 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.014080 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.017361 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.031194 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.035658 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.061469 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.022392 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.047329 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.041533 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.015902 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.020083 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.022678 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.035742 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.014603 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.027152 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.019995 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.017944 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.013579 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.022972 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.023798 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.017601 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.017047 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.016963 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.012686 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.019234 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.014461 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.027139 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.014315 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012712 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.020361 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.023508 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.039291 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.015439 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.031217 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.025457 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.016963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.190062
Printed all double excitations greater than 0.012452
*******************************************************************************
--------------------------
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= 0.352049
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2719705140 7.4006941514
2 0.2746922520 7.4747564095
3 0.3480502840 9.4709300011
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.091897641459397
@@ 4 2 -107.089175903473674
@@ 4 3 -107.015817871546403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5186 %
Double Excitation Contribution (+/-): 0.9313 % / 2.5502 %
||T1||/||T2|| : 5.2653
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 | | 0.542146 |
| 2 3 | 2 1 | 97 | | 0.363020 |
| 3 2 | 1 1 | 65 | | 0.542142 |
| 3 2 | 2 1 | 66 | | 0.363021 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.008890 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.016010 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.018404 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.031864 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.011571 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024379 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.021316 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.008157 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.014980 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.017133 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.023165 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.028901 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.010491 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.017981 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.020907 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.014642 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.017206 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008091 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009516 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.010062 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011915 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.020368 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.007940 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.016212 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.013259 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.010469 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.011177 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.016147 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.017565 |
| 4 1 1 1 | 5 50 1 4 | 5 218 | (-) 65763 | -0.007532 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.017402 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.019484 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.010710 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.012130 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.011524 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.013601 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011539 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.013650 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.014980 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017134 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.028901 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.010491 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.020907 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.017206 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | -0.008617 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | 0.009699 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.010986 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.012224 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.010997 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.012566 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.008281 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.009258 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.007508 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008923 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008091 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.009516 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.009185 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007646 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.009950 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.010372 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | -0.007765 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | -0.013506 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | 0.014388 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.010469 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.011177 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.016147 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.017565 |
| 3 1 2 1 | 21 35 1 3 | 85 147 | (-) 56897 | -0.007532 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.017402 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.019484 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.010710 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.012130 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.011524 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.013601 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.011539 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.013650 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.009130 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011014 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.012605 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.018205 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.011713 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.014000 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.008676 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.010373 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.009185 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007646 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.008890 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.016010 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018404 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.031864 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.011571 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024379 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.021316 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.008157 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.009130 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011014 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.018205 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.014000 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.010373 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | -0.008617 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.009699 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.010986 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.012224 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.010997 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.012567 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.008281 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.009258 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.007508 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008923 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | (-) 57550 | 0.007630 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.009951 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.010372 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.007765 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.013506 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.014388 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.010062 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.011915 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.020368 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.007940 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.016212 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.013259 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.023165 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.012605 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | (-) 66385 | 0.007630 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.017981 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011713 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.014642 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.008676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9367
Printed all single excitations greater than 0.196488
Printed all double excitations greater than 0.007463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4082 %
Double Excitation Contribution (+/-): 0.9668 % / 2.6250 %
||T1||/||T2|| : 5.1809
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 | | 0.550512 |
| 2 3 | 2 1 | 97 | | 0.359876 |
| 3 2 | 1 1 | 65 | | -0.550515 |
| 3 2 | 2 1 | 66 | | -0.359878 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.009038 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.016730 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019081 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.032732 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.011914 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.024918 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.021720 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.008320 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.015297 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.007626 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017500 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.024072 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.029482 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.010706 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.018681 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021274 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.015100 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.017455 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.008017 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.009428 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.010728 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.012350 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.020657 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.008060 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016264 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.013212 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.010674 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.011386 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.016440 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.017868 |
| 4 1 1 1 | 5 50 1 4 | 5 218 | (-) 65763 | -0.007655 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.017709 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.019817 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.010871 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.012312 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.011712 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.013821 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011708 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.013851 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.015296 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017500 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.029482 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.010705 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021274 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.017454 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | -0.008606 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | 0.009674 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.010954 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.012166 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.010935 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.012485 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.008229 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.009194 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008852 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008017 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.009428 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.009444 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | 0.010163 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.010585 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | -0.007602 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | 0.007917 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.013774 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.014659 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.010674 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.011386 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.016440 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.017868 |
| 3 1 2 1 | 21 35 1 3 | 85 147 | (-) 56897 | 0.007655 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.017709 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.019817 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | -0.010871 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.012312 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.011712 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.013821 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011708 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013851 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.009147 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.011063 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.012928 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.018189 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012063 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.013946 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.008773 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.010225 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | -0.009444 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.009038 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.016730 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.019081 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.032732 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.011914 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024918 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.021720 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.008320 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.007625 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.009147 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011063 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.018189 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.013946 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.010225 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | 0.008606 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | -0.009674 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.010954 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.012166 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.010935 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.012485 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.008229 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.009194 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.008852 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.010163 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.010585 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | 0.007602 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.007917 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.013774 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.014659 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.010728 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012350 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.020657 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.008060 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.016263 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.013212 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.024072 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.012928 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018680 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.012063 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.015100 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.008773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.196375
Printed all double excitations greater than 0.007581
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1435 %
Double Excitation Contribution (+/-): 1.1972 % / 2.6593 %
||T1||/||T2|| : 4.9930
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 | | -0.410472 |
| 2 3 | 2 1 | 97 | | 0.522448 |
| 3 2 | 1 1 | 65 | | -0.409725 |
| 3 2 | 2 1 | 66 | | 0.521462 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.012576 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.014493 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.025172 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.008582 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.018579 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.017292 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.011891 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.026773 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.013956 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.022747 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.023208 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.011321 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.014616 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.015852 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.012372 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.014328 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.011204 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.013282 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.015506 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.017157 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.030201 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.010948 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.023264 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.020343 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.007877 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | (-) 57836 | 0.008706 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.008387 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.008645 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.011866 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.012691 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.013908 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.015321 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.007896 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009024 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010577 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.008370 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.009974 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.011913 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.013981 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.023251 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.015881 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.014354 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | -0.009261 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | 0.009713 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | -0.012683 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | 0.013641 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | (+) 66046 | 0.009614 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | (-) 66046 | -0.010600 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.015234 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.016863 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.016465 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.018599 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.010443 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.011907 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.011099 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.013155 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.011225 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.013307 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.007892 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | 0.008044 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.007941 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.010384 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.010718 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.008372 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.008629 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.011844 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.012668 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.013883 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.015293 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.007882 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009008 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010558 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.008354 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.009956 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | 0.008542 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.015097 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.015750 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.024187 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.027373 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.009902 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.016957 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.019923 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.013905 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.016365 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.012599 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.014519 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.025218 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.008597 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.018613 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.017324 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.026823 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.015126 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.015780 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.027425 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.009921 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.019961 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.016396 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | -0.009244 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | 0.009694 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | -0.012659 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.013616 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | (+) 57180 | 0.009596 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | (-) 57180 | -0.010580 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.015205 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.016831 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.016434 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.018564 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.010423 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.011885 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.011078 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.013130 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | 0.009725 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | -0.007989 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | 0.008059 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | -0.007956 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.010403 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.010738 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | 0.008559 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.015534 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.017191 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.030258 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.010969 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.023308 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.020382 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.022789 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.024233 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.011341 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | (-) 66671 | 0.008722 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | 0.009743 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.014643 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.016989 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | -0.008004 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.012394 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.013932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.196106
Printed all double excitations greater than 0.007855
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= 0.348050
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271990 7.401223
2 0.274714 7.475347
3 0.348076 9.471636
Converged root to diff. -0.000026 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -107.015791913672075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5259 %
Double Excitation Contribution (+/-): 0.9291 % / 2.5450 %
||T1||/||T2|| : 5.2711
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 | | 0.542155 |
| 2 3 | 2 1 | 97 | | 0.363064 |
| 3 2 | 1 1 | 65 | | 0.542154 |
| 3 2 | 2 1 | 66 | | 0.363066 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.008887 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.015975 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.018369 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.031819 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.011555 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024361 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.021308 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.008153 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.014945 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.017099 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.023117 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.028853 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.010476 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.017961 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.020889 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.014633 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.017197 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008089 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009513 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.010045 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011898 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.020344 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.007929 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.016204 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.013255 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.010449 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.011157 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.016122 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.017542 |
| 4 1 1 1 | 5 50 1 4 | 5 218 | (-) 65763 | -0.007523 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.017380 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.019462 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.010699 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.012120 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.011516 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.013592 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011533 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.013644 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.014945 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017099 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.028853 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.010476 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.020890 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.017197 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | -0.008604 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | 0.009686 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.010975 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.012212 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.010988 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.012557 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.008276 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.009252 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.007504 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008919 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008089 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.009513 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.009179 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007643 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.009927 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.010348 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | -0.007749 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | -0.013478 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | 0.014362 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.010449 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.011157 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.016122 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.017542 |
| 3 1 2 1 | 21 35 1 3 | 85 147 | (-) 56897 | -0.007523 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.017380 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.019462 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.010699 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.012120 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.011516 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.013592 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.011533 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.013644 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.009113 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010994 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.012586 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.018181 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.011703 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.013990 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.008673 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.010369 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.009179 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007643 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.008887 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.015975 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018369 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.031819 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.011555 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024361 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.021308 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.008153 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.009113 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010994 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.018181 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.013990 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.010369 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | -0.008604 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.009686 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.010975 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.012213 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.010988 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.012557 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.008276 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.009252 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.007504 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008919 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | (-) 57550 | 0.007624 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.009927 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.010348 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.007749 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.013478 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.014362 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.010045 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.011897 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.020344 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.007929 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.016204 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.013255 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.023118 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.012585 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | (-) 66385 | 0.007624 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.017961 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011703 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.014633 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.008673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.196495
Printed all double excitations greater than 0.007456
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4157 %
Double Excitation Contribution (+/-): 0.9646 % / 2.6197 %
||T1||/||T2|| : 5.1865
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 | | 0.550544 |
| 2 3 | 2 1 | 97 | | 0.359894 |
| 3 2 | 1 1 | 65 | | -0.550545 |
| 3 2 | 2 1 | 66 | | -0.359893 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.009034 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.016697 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019047 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.032685 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.011898 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.024900 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.021711 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.008316 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.015261 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.007607 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017464 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.024027 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.029435 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.010689 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.018660 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021257 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.015091 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.017446 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.008014 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.009425 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.010711 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.012333 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.020634 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.008050 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016254 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.013208 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.010654 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.011367 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.016417 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.017845 |
| 4 1 1 1 | 5 50 1 4 | 5 218 | (-) 65763 | -0.007646 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.017689 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.019797 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.010861 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.012303 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.011704 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.013812 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011702 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.013845 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.015261 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017464 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.029435 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.010689 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021257 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.017446 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | -0.008592 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | 0.009660 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.010942 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.012153 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.010925 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.012475 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.008223 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.009188 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008848 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008014 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.009425 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.009439 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | 0.010138 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.010560 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | -0.007586 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | 0.007901 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.013748 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.014633 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.010654 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.011367 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.016417 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.017845 |
| 3 1 2 1 | 21 35 1 3 | 85 147 | (-) 56897 | 0.007646 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.017689 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.019797 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | -0.010861 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.012303 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.011704 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.013812 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011702 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013845 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.009128 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.011045 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.012907 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.018165 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012051 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.013937 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.008769 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.010222 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | -0.009439 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.009034 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.016697 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.019047 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.032685 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.011898 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024900 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.021711 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.008316 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.007607 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.009128 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011045 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.018166 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.013937 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.010222 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | 0.008592 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | -0.009660 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.010942 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.012153 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.010925 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.012475 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.008223 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.009188 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.008848 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.010138 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.010560 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | 0.007586 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.007901 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.013748 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.014633 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.010711 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012333 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.020634 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.008050 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.016254 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.013208 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.024027 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.012907 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018660 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.012051 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.015091 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.008769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.196383
Printed all double excitations greater than 0.007573
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1527 %
Double Excitation Contribution (+/-): 1.1940 % / 2.6533 %
||T1||/||T2|| : 4.9992
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 | | -0.410527 |
| 2 3 | 2 1 | 97 | | 0.522452 |
| 3 2 | 1 1 | 65 | | -0.409782 |
| 3 2 | 2 1 | 66 | | 0.521468 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.012546 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.014466 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.025131 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.008568 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.018565 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.017285 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.011860 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.026712 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.013926 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.022707 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.023167 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.011302 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.014604 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.015837 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.012366 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.014320 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.011198 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.013276 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.015478 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.017126 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.030158 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.010932 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.023246 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.020334 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.007872 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | (-) 57836 | 0.008695 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.008371 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.008629 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.011849 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.012674 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.013892 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.015304 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.007889 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009018 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010571 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.008366 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.009970 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.011881 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.013952 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.023209 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.015866 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.014347 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | -0.009240 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | 0.009691 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | -0.012661 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | 0.013618 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | (+) 66046 | 0.009597 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | (-) 66046 | -0.010583 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.015215 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.016842 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.016448 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.018581 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.010434 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.011897 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.011091 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.013146 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.011219 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.013301 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.007887 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | 0.008022 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.007920 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.010363 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.010697 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.008355 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.008614 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.011827 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.012651 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.013866 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.015277 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.007875 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009001 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010551 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.008351 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.009952 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | 0.008538 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.015067 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.015718 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.024146 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.027331 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.009888 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.016939 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.019907 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.013897 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.016356 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.012570 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.014492 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.025176 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.008583 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.018599 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.017317 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.026762 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.015095 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.015748 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.027382 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.009906 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.019945 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.016387 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | -0.009223 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | 0.009673 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | -0.012637 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.013593 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | (+) 57180 | 0.009579 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | (-) 57180 | -0.010563 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.015186 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.016810 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.016417 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.018546 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.010414 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.011875 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.011070 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.013121 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | 0.009715 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | -0.007984 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | 0.008036 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | -0.007934 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.010381 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.010717 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | 0.008554 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.015506 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.017160 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.030215 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.010953 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.023290 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.020372 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.022749 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.024192 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.011323 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | (-) 66671 | 0.008711 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | 0.009733 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.014631 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.016972 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | -0.007998 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.012388 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.013923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.196115
Printed all double excitations greater than 0.007846
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= 0.274714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272145 7.405446
2 0.274908 7.480641
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= 0.274908
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272147 7.405505
2 0.274911 7.480700
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.088957474278658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6569 %
Double Excitation Contribution (+/-): 0.8904 % / 2.4527 %
||T1||/||T2|| : 5.3770
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 | | 0.542429 |
| 2 3 | 2 1 | 97 | | 0.363213 |
| 2 3 | 3 1 | 98 | | 0.196830 |
| 3 2 | 1 1 | 65 | | 0.542428 |
| 3 2 | 2 1 | 66 | | 0.363213 |
| 3 2 | 3 1 | 67 | | 0.196830 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.008853 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.015375 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.017769 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.031033 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.011260 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024041 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.021191 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.008094 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.014249 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.016414 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.022312 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.027977 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.010145 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.017611 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.020537 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.014511 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.017077 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008043 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009468 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.009682 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011545 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.019883 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.007759 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.016009 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.013189 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.010057 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.010801 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.015678 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.017136 |
| 4 1 1 1 | 5 50 1 4 | 5 218 | (-) 65763 | -0.007346 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.017020 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.019119 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.010537 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.011964 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.011395 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.013470 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011467 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.013577 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.014249 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016414 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.027977 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.010145 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.020537 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.017077 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | -0.008289 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | 0.009410 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.010703 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.011969 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.010782 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.012360 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.008165 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.009148 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.007434 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008849 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008043 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.009468 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.009052 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007603 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.009373 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.009873 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | -0.007422 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | -0.012946 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | 0.013889 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.010057 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.010801 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.015678 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.017136 |
| 3 1 2 1 | 21 35 1 3 | 85 147 | (-) 56897 | -0.007346 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.017020 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.019119 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.010537 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.011964 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.011395 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.013470 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.011467 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.013577 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.008699 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010601 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.012175 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.017675 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.011495 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.013777 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.008604 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.010303 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.009052 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007603 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.008853 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.015375 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.017769 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.031033 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.011260 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024041 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.021191 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.008094 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.008699 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010601 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.017675 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.013777 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.010303 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | -0.008289 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.009410 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.010703 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.011969 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.010782 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.012360 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.008165 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.009148 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.007434 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008849 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | (-) 57550 | 0.007495 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.009373 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.009873 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.007422 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.012946 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.013889 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.009682 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.011545 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.019883 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.007759 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.016009 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.013189 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.022312 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.012175 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | (-) 66385 | 0.007495 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.017611 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011495 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.014511 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.008604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.196628
Printed all double excitations greater than 0.007314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5490 %
Double Excitation Contribution (+/-): 0.9239 % / 2.5271 %
||T1||/||T2|| : 5.2893
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 | | 0.550841 |
| 2 3 | 2 1 | 97 | | 0.360100 |
| 3 2 | 1 1 | 65 | | -0.550841 |
| 3 2 | 2 1 | 66 | | -0.360100 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.008999 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.016170 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018481 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.031898 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.011607 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.024573 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.021591 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.008257 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007440 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.014561 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016774 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.023198 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.028548 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.010353 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.018299 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.020895 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.014964 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.017324 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.007968 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.009380 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.010431 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.012024 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.020188 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.007890 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016062 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.013143 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.010250 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.011000 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.015962 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.017428 |
| 4 1 1 1 | 5 50 1 4 | 5 218 | (-) 65763 | -0.007465 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.017318 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.019444 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.010695 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.012142 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.011579 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.013687 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011635 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.013777 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.014561 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016774 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.028548 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.010353 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.020896 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.017324 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | -0.008274 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | 0.009381 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.010667 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.011907 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.010717 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.012277 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.008111 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.009083 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008778 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.007968 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.009380 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.009332 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | 0.009566 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.010070 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | 0.007564 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.013201 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.014146 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.010250 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.011000 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.015962 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.017428 |
| 3 1 2 1 | 21 35 1 3 | 85 147 | (-) 56897 | 0.007465 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.017318 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.019444 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | -0.010695 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.012142 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.011579 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.013687 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011635 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013777 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.008724 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.010666 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.012493 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.017671 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011842 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.013725 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.008698 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.010158 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | -0.009332 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.008999 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.016170 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018481 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.031898 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.011607 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024573 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.021591 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.008257 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.008724 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010666 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.017671 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.013725 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.010158 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | 0.008274 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | -0.009381 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.010667 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.011907 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.010717 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.012277 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.008111 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.009083 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.008778 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.009566 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.010070 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.007564 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.013201 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.014146 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007440 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.010431 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012024 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.020188 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.007890 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.016062 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.013143 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.023198 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.012493 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018299 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011842 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.014964 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.008698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.196519
Printed all double excitations greater than 0.007431
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.272147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272155 7.405707
Converged root to diff. -0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.091713418192910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6609 %
Double Excitation Contribution (+/-): 0.8892 % / 2.4499 %
||T1||/||T2|| : 5.3804
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 | | 0.542440 |
| 2 3 | 2 1 | 97 | | 0.363230 |
| 2 3 | 3 1 | 98 | | 0.196828 |
| 3 2 | 1 1 | 65 | | 0.542439 |
| 3 2 | 2 1 | 66 | | 0.363230 |
| 3 2 | 3 1 | 67 | | 0.196828 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.008852 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.015358 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.017751 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.031008 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.011249 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024027 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.021186 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.008091 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.014229 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.016394 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.022286 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.027952 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.010135 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.017598 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.020527 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.014506 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.017073 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008041 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009465 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.009671 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011534 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.019868 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.007754 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.016001 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.013186 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.010046 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.010790 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.015667 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.017124 |
| 4 1 1 1 | 5 50 1 4 | 5 218 | (-) 65763 | -0.007340 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.017009 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.019108 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.010533 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.011959 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.011390 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.013465 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011465 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.013574 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.014229 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016394 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.027952 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.010135 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.020527 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.017073 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | -0.008282 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | 0.009401 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.010696 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.011961 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.010775 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.012353 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.008162 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.009145 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.007431 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008846 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008041 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.009465 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.009048 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007602 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.009359 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.009859 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | -0.007413 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | -0.012933 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | 0.013875 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.010046 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.010790 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.015667 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.017124 |
| 3 1 2 1 | 21 35 1 3 | 85 147 | (-) 56897 | -0.007340 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.017009 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.019108 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.010533 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.011959 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.011390 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.013465 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.011465 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.013574 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.008687 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010591 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.012161 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.017662 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.011487 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.013772 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.008600 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.010301 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.009048 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007602 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.008852 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.015358 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.017751 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.031008 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.011249 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024027 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.021186 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.008091 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.008687 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010591 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.017662 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.013772 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.010301 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | -0.008282 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.009402 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.010696 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.011961 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.010775 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.012353 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.008162 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.009145 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.007431 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008846 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | (-) 57550 | 0.007494 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.009359 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.009859 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.007413 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.012933 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.013875 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.009671 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.011534 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.019868 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.007754 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.016001 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.013186 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.022286 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.012161 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | (-) 66385 | 0.007494 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.017598 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011487 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.014506 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.008600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.196633
Printed all double excitations greater than 0.007309
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9782733532
Total MP2 energy: -107.3535426199
Total CC2 energy: -107.3587072898
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1943885 | 5.28958 | 42663.354 | 91.08 |
| ^1A1 | 2 | 0.2398443 | 6.52649 | 52639.733 | 91.29 |
| ^1A1 | 3 | 0.2431894 | 6.61752 | 53373.902 | 90.11 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1931215 | 5.25510 | 42385.263 | 96.59 |
| ^3A1 | 2 | 0.2366964 | 6.44084 | 51948.846 | 96.92 |
| ^3A1 | 3 | 0.2392734 | 6.51096 | 52514.450 | 96.78 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1778100 | 4.83846 | 39024.778 | 90.85 |
| ^1B1 | 2 | 0.2568258 | 6.98859 | 56366.745 | 91.26 |
| ^1B1 | 3 | 0.2598536 | 7.07098 | 57031.274 | 91.22 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1774791 | 4.82945 | 38952.158 | 96.58 |
| ^3B1 | 2 | 0.2561545 | 6.97032 | 56219.419 | 96.73 |
| ^3B1 | 3 | 0.2578107 | 7.01539 | 56582.918 | 96.70 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1778100 | 4.83846 | 39024.778 | 90.85 |
| ^1B2 | 2 | 0.2568258 | 6.98859 | 56366.745 | 91.26 |
| ^1B2 | 3 | 0.2598536 | 7.07098 | 57031.274 | 91.22 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1774791 | 4.82945 | 38952.158 | 96.58 |
| ^3B2 | 2 | 0.2561545 | 6.97032 | 56219.419 | 96.73 |
| ^3B2 | 3 | 0.2578107 | 7.01539 | 56582.918 | 96.70 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2398444 | 6.52650 | 52639.763 | 90.94 |
| ^1A2 | 2 | 0.2410648 | 6.55971 | 52907.598 | 91.21 |
| ^1A2 | 3 | 0.3067370 | 8.34674 | 67320.988 | 90.61 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2392718 | 6.51092 | 52514.081 | 96.78 |
| ^3A2 | 2 | 0.2408889 | 6.55492 | 52869.011 | 96.65 |
| ^3A2 | 3 | 0.3066850 | 8.34532 | 67309.571 | 96.35 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.1643187438
2 ^1A1 -107.1188630157
3 ^1A1 -107.1155178978
1 ^3A1 -107.1655858216
2 ^3A1 -107.1220109274
3 ^3A1 -107.1194338481
1 ^1B1 -107.1808973168
2 ^1B1 -107.1018814983
3 ^1B1 -107.0988536845
1 ^3B1 -107.1812281991
2 ^3B1 -107.1025527660
3 ^3B1 -107.1008965454
1 ^1B2 -107.1808973168
2 ^1B2 -107.1018814983
3 ^1B2 -107.0988536845
1 ^3B2 -107.1812281991
2 ^3B2 -107.1025527660
3 ^3B2 -107.1008965454
1 ^1A2 -107.1188628815
2 ^1A2 -107.1176425332
3 ^1A2 -107.0519702974
1 ^3A2 -107.1194355289
2 ^3A2 -107.1178183503
3 ^3A2 -107.0520223153
Total SCF energy: -106.9782733532
Total RSTAR energy: -107.3587072898
Total CCSD energy: -107.3521030647
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2362262 | 6.42804 | 51845.655 | 95.08 |
| ^1A1 | 2 | 0.2772955 | 7.54559 | 60859.331 | 95.03 |
| ^1A1 | 3 | 0.2911096 | 7.92149 | 63891.168 | 94.90 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2319784 | 6.31245 | 50913.383 | 98.34 |
| ^3A1 | 2 | 0.2701882 | 7.35220 | 59299.462 | 98.46 |
| ^3A1 | 3 | 0.2747705 | 7.47689 | 60305.150 | 98.39 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2188325 | 5.95474 | 48028.187 | 94.95 |
| ^1B1 | 2 | 0.2947285 | 8.01997 | 64685.427 | 95.09 |
| ^1B1 | 3 | 0.2994120 | 8.14741 | 65713.327 | 95.08 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2165933 | 5.89380 | 47536.727 | 98.31 |
| ^3B1 | 2 | 0.2922947 | 7.95374 | 64151.281 | 98.38 |
| ^3B1 | 3 | 0.2954902 | 8.04070 | 64852.610 | 98.37 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2188325 | 5.95474 | 48028.187 | 94.95 |
| ^1B2 | 2 | 0.2947285 | 8.01997 | 64685.427 | 95.09 |
| ^1B2 | 3 | 0.2994120 | 8.14741 | 65713.327 | 95.08 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2165933 | 5.89380 | 47536.727 | 98.31 |
| ^3B2 | 2 | 0.2922947 | 7.95374 | 64151.281 | 98.38 |
| ^3B2 | 3 | 0.2954902 | 8.04070 | 64852.610 | 98.37 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2772958 | 7.54560 | 60859.393 | 94.90 |
| ^1A2 | 2 | 0.2784858 | 7.57798 | 61120.564 | 95.10 |
| ^1A2 | 3 | 0.3524990 | 9.59199 | 77364.585 | 95.09 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2747683 | 7.47683 | 60304.674 | 98.39 |
| ^3A2 | 2 | 0.2781742 | 7.56950 | 61052.176 | 98.33 |
| ^3A2 | 3 | 0.3520492 | 9.57974 | 77265.858 | 98.30 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.1158768760
2 ^1A1 -107.0748075488
3 ^1A1 -107.0609934815
1 ^3A1 -107.1201246186
2 ^3A1 -107.0819148336
3 ^3A1 -107.0773325826
1 ^1B1 -107.1332705413
2 ^1B1 -107.0573745712
3 ^1B1 -107.0526911121
1 ^3B1 -107.1355097988
2 ^3B1 -107.0598083188
3 ^3B1 -107.0566128286
1 ^1B2 -107.1332705413
2 ^1B2 -107.0573745712
3 ^1B2 -107.0526911121
1 ^3B2 -107.1355097988
2 ^3B2 -107.0598083188
3 ^3B2 -107.0566128286
1 ^1A2 -107.0748072659
2 ^1A2 -107.0736172822
3 ^1A2 -106.9996040748
1 ^3A2 -107.0773347480
2 ^3A2 -107.0739288814
3 ^3A2 -107.0000539090
Total SCF energy: -106.9782733532
Total RSTAR energy: -107.3521030647
Total CC3 energy: -107.3638681555
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2302324 | 6.26494 | 50530.180 | 90.04 |
| ^1A1 | 2 | 0.2737551 | 7.44925 | 60082.290 | 90.65 |
| ^1A1 | 3 | 0.2832398 | 7.70735 | 62163.956 | 88.86 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2274915 | 6.19036 | 49928.606 | 96.28 |
| ^3A1 | 2 | 0.2684880 | 7.30593 | 58926.304 | 96.82 |
| ^3A1 | 3 | 0.2721549 | 7.40571 | 59731.090 | 96.66 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2136393 | 5.81342 | 46888.415 | 90.00 |
| ^1B1 | 2 | 0.2905772 | 7.90701 | 63774.318 | 90.49 |
| ^1B1 | 3 | 0.2959711 | 8.05378 | 64958.137 | 90.38 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2123020 | 5.77703 | 46594.909 | 96.32 |
| ^3B1 | 2 | 0.2890743 | 7.86611 | 63444.483 | 96.55 |
| ^3B1 | 3 | 0.2927987 | 7.96746 | 64261.878 | 96.48 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2136393 | 5.81342 | 46888.415 | 90.00 |
| ^1B2 | 2 | 0.2905772 | 7.90701 | 63774.318 | 90.49 |
| ^1B2 | 3 | 0.2959711 | 8.05378 | 64958.137 | 90.38 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2123020 | 5.77703 | 46594.909 | 96.32 |
| ^3B2 | 2 | 0.2890743 | 7.86611 | 63444.483 | 96.55 |
| ^3B2 | 3 | 0.2927987 | 7.96746 | 64261.878 | 96.48 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2737544 | 7.44924 | 60082.149 | 90.31 |
| ^1A2 | 2 | 0.2750276 | 7.48388 | 60361.585 | 90.47 |
| ^1A2 | 3 | 0.3483222 | 9.47833 | 76447.889 | 89.98 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2721547 | 7.40571 | 59731.060 | 96.66 |
| ^3A2 | 2 | 0.2749107 | 7.48070 | 60335.920 | 96.55 |
| ^3A2 | 3 | 0.3480762 | 9.47164 | 76393.904 | 96.15 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.1336357145
2 ^1A1 -107.0901130951
3 ^1A1 -107.0806283301
1 ^3A1 -107.1363766854
2 ^3A1 -107.0953801579
3 ^3A1 -107.0917132838
1 ^1B1 -107.1502288159
2 ^1B1 -107.0732909814
3 ^1B1 -107.0678971033
1 ^3B1 -107.1515661284
2 ^3B1 -107.0747938203
3 ^3B1 -107.0710694948
1 ^1B2 -107.1502288159
2 ^1B2 -107.0732909814
3 ^1B2 -107.0678971033
1 ^3B2 -107.1515661284
2 ^3B2 -107.0747938203
3 ^3B2 -107.0710694948
1 ^1A2 -107.0901137393
2 ^1A2 -107.0888405361
3 ^1A2 -107.0155459425
1 ^3A2 -107.0917134182
2 ^3A2 -107.0889574743
3 ^3A2 -107.0157919137
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 53014.538 13321.606
Date and time (Linux) : Thu Jan 23 11:14:32 2020
Host name : nazare076.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 14 hours 43 minutes 42 seconds
Total wall time used in DALTON: 3 hours 42 minutes 4 seconds
Date and time (Linux) : Thu Jan 23 11:14:32 2020
Host name : nazare076.cluster
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