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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 07:32:17 2020
Host name : nazare073.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 3.100
*******************************************************************
*********** 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 0.83606037 Isotope 1
3 : 0.00000000 0.00000000 -2.26393963 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 -2.2639396330
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8360603670
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 : 1.640449 0.000000
Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.640449
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 13.788553 0.000000 1.000000 0.000000
IC 13.788553 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 36652.07 MHz ( 1.222581 cm-1)
@ Nuclear repulsion energy : 8.709677419355 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 0.73272440 1.86239955 6.21229620
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 4.18 seconds
Total CPU time used in HERMIT: 4.47 seconds
Total wall time used in HERMIT: 1.13 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
-26.383075 -2.492828 -1.599431 -0.723491 -0.182350
-0.108024
Huckel EWMO eigenvalues for symmetry : 2
-0.735488 -0.124512
Huckel EWMO eigenvalues for symmetry : 3
-0.735488 -0.124512
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 23 07:32:18 2020
Host name : nazare073.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 0.58 seconds
@ 1 -106.881078674 1.82D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.975015
@ MULPOP Li 0.90; F -0.90;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.962349879 9.38D-01 -8.13D-02 4 1 1 0
Virial theorem: -V/T = 2.015947
@ MULPOP Li 0.58; F -0.58;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -106.988141968 7.67D-02 -2.58D-02 4 1 1 0
Virial theorem: -V/T = 2.001281
@ MULPOP Li 0.58; F -0.58;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.988820154 2.33D-02 -6.78D-04 4 1 1 0
Virial theorem: -V/T = 2.000461
@ MULPOP Li 0.57; F -0.57;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -106.988886314 3.78D-03 -6.62D-05 4 1 1 0
Virial theorem: -V/T = 2.000660
@ MULPOP Li 0.57; F -0.57;
-----------------------------------------------------------------------------
@ 6 -106.988890147 7.21D-04 -3.83D-06 4 1 1 0
Virial theorem: -V/T = 2.000656
@ MULPOP Li 0.57; F -0.57;
-----------------------------------------------------------------------------
@ 7 -106.988890278 1.43D-04 -1.32D-07 4 1 1 0
Virial theorem: -V/T = 2.000656
@ MULPOP Li 0.57; F -0.57;
-----------------------------------------------------------------------------
@ 8 -106.988890280 2.66D-05 -1.84D-09 4 1 1 0
Virial theorem: -V/T = 2.000658
@ MULPOP Li 0.57; F -0.57;
-----------------------------------------------------------------------------
@ 9 -106.988890280 4.35D-06 -1.11D-10 4 1 1 0
Virial theorem: -V/T = 2.000658
@ MULPOP Li 0.57; F -0.57;
-----------------------------------------------------------------------------
@ 10 -106.988890280 7.27D-07 -3.87D-12 4 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.988890280451 7.27D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 12
Orbital occupations : 4 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.10570515 -2.44373081 -1.36841558 -0.48944082 -0.01004728
0.04969099 0.05346545 0.13290206 0.16519395 0.17982802
0.22597536 0.34006683 0.41540838 0.45238803 0.48143952
0.50471615 0.62662090 0.69961935 0.79388099 0.85423267
0.98847523 1.13577535 1.22108695 1.23469518
2 B1 -0.46718737 0.03069350 0.10344134 0.20005723 0.28313694
0.45745832 0.48385564 0.58980074 0.65342492 0.91936927
1.01280784 1.23956445 1.34148843 1.35150550 1.45315817
1.49390339 1.96357076 2.44381035 2.81105849 4.28418666
4.74117603
3 B2 -0.46718737 0.03069350 0.10344134 0.20005723 0.28313694
0.45745832 0.48385564 0.58980074 0.65342492 0.91936927
1.01280784 1.23956445 1.34148843 1.35150550 1.45315817
1.49390339 1.96357076 2.44381035 2.81105849 4.28418666
4.74117603
4 A2 0.16519395 0.45238803 0.50471615 0.98847523 1.22108695
1.23469518 1.33844135 1.96785922 2.11233272 4.83715160
5.71312588 12.14146602 12.14415613 15.21114465 15.51660024
31.73704964
E(LUMO) : -0.01004728 au (symmetry 1)
- E(HOMO) : -0.46718737 au (symmetry 3)
------------------------------------------
gap : 0.45714010 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.048 0.874
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.988890280451
@ Nuclear repulsion: 8.709677419355
@ Electronic energy: -115.698567699806
@ Final gradient norm: 0.000000726958
Date and time (Linux) : Thu Jan 23 07:32:19 2020
Host name : nazare073.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 -1.0042 -0.0298 0.0108 -0.0053 -0.0358 0.0491
2 Li :s -0.0000 -0.0142 0.0418 -0.1310 -0.1247 0.0682 0.0279
3 Li :s -0.0002 -0.0293 0.0502 -0.2808 -7.7853 -19.8828 30.8064
4 Li :s -0.0001 0.0011 0.0309 0.2140 13.7614 35.8439 -54.6812
5 Li :s 0.0000 -0.0002 -0.0012 -0.0073 -2.1615 -3.4351 5.8403
6 Li :pz -0.0000 0.0240 0.0202 -0.0644 0.0259 -0.0276 0.0194
7 Li :pz -0.0002 -0.0410 0.0287 -0.0928 0.1323 0.3658 0.2103
8 Li :pz 0.0000 -0.0034 0.0041 0.0220 0.0714 -1.2316 -0.2008
9 Li :pz -0.0000 0.0008 -0.0005 0.0021 0.4002 1.3297 0.6571
10 Li :dxx -0.0000 0.0006 -0.0026 0.0051 0.0272 0.0730 -0.0208
11 Li :dyy -0.0000 0.0006 -0.0026 0.0051 0.0272 0.0730 -0.0208
12 Li :dzz 0.0000 0.0027 0.0057 -0.0114 -0.0051 -0.0186 -0.1371
13 Li :dxx 0.0001 0.0063 -0.0116 0.0288 -0.1300 -0.3635 0.1193
14 Li :dyy 0.0001 0.0063 -0.0116 0.0288 -0.1300 -0.3635 0.1193
15 Li :dzz -0.0002 0.0086 0.0002 -0.0153 0.0240 0.1409 0.6690
16 Li :dxx 0.0000 0.0002 -0.0049 -0.0296 -1.4903 -3.8587 6.0673
17 Li :dyy 0.0000 0.0002 -0.0049 -0.0296 -1.4903 -3.8587 6.0673
18 Li :dzz 0.0000 -0.0000 -0.0020 -0.0032 -1.5644 -4.0311 5.7988
19 Li :fxxz -0.0000 0.0026 -0.0014 0.0082 -0.0016 -0.0177 -0.0056
20 Li :fyyz -0.0000 0.0026 -0.0014 0.0082 -0.0016 -0.0177 -0.0056
21 Li :fzzz 0.0000 0.0037 0.0036 -0.0054 -0.0008 -0.0100 -0.0016
22 Li :fxxz 0.0000 0.0037 -0.0015 -0.0003 0.0030 0.0185 0.0064
23 Li :fyyz 0.0000 0.0037 -0.0015 -0.0003 0.0030 0.0185 0.0064
24 Li :fzzz -0.0000 0.0036 0.0005 0.0074 0.0054 0.0438 0.0153
25 Li :g500 -0.0000 -0.0003 0.0004 -0.0014 0.0064 0.0181 0.0032
26 Li :g500 -0.0000 -0.0005 0.0008 -0.0027 0.0128 0.0362 0.0064
27 Li :g500 0.0000 -0.0008 -0.0001 0.0016 0.0018 0.0040 -0.0338
28 Li :g500 -0.0000 -0.0003 0.0004 -0.0014 0.0064 0.0181 0.0032
29 Li :g500 0.0000 -0.0008 -0.0001 0.0016 0.0018 0.0040 -0.0338
30 Li :g500 0.0000 -0.0003 0.0009 0.0009 -0.0045 -0.0113 -0.0355
31 F :s -1.0018 0.0003 -0.0084 -0.0002 -0.0002 -0.0023 -0.0006
32 F :s -0.0069 -0.0177 0.9387 0.0608 0.0206 -0.0476 -0.0276
33 F :s -0.0001 0.0006 0.0090 0.0070 0.0044 0.0285 0.0074
34 F :s 0.0025 0.0003 -0.0123 -0.0033 0.0149 0.0681 0.0274
35 F :s 0.0036 -0.0056 -0.0280 0.0488 -0.0682 -0.4867 -0.1869
36 F :pz 0.0020 0.0112 -0.0244 0.9201 -0.0255 0.0194 -0.0197
37 F :pz -0.0011 -0.0024 0.0021 0.0013 0.0066 0.0288 0.0104
38 F :pz -0.0010 0.0080 -0.0082 -0.0468 -0.0291 -0.1333 -0.0455
39 F :pz -0.0006 -0.0000 0.0126 0.0414 0.0255 0.1575 0.0585
46 F :dxx -0.0003 0.0005 0.0067 0.0040 0.0053 0.0338 0.0111
47 F :dyy -0.0003 0.0005 0.0067 0.0040 0.0053 0.0338 0.0111
48 F :dzz -0.0003 -0.0014 0.0094 -0.0021 0.0052 0.0307 0.0100
52 F :fxxz 0.0000 -0.0009 0.0009 0.0047 0.0028 0.0130 0.0047
53 F :fyyz 0.0000 -0.0009 0.0009 0.0047 0.0028 0.0130 0.0047
54 F :fzzz 0.0000 -0.0005 0.0002 0.0059 0.0030 0.0141 0.0047
Orbital 8 9 10 11 12 13 14
1 Li :s -0.0509 -0.0000 0.0797 -0.0327 -0.0494 -0.0257 0.0000
2 Li :s -0.0706 -0.0000 0.3239 -0.1140 -0.0184 0.2042 0.0000
3 Li :s -27.9249 0.0000 59.5179 9.0917 -47.4455 -51.0586 -0.0000
4 Li :s 48.9339 -0.0000-102.2397 -13.7337 81.9578 91.1613 0.0000
5 Li :s -3.7308 0.0000 6.6117 1.0559 -4.2138 -4.2932 -0.0000
6 Li :pz 0.0188 0.0000 -0.0413 -0.0116 -0.0895 -0.0049 -0.0000
7 Li :pz -0.0224 -0.0000 -0.7984 2.8359 -0.7401 2.3273 0.0000
8 Li :pz 1.5861 -0.0000 1.2797 -2.2592 1.5740 -1.0782 0.0000
9 Li :pz -0.8933 0.0000 -0.5299 0.7625 -0.5040 0.3008 -0.0000
10 Li :dxx 0.1588 0.3986 -0.0370 0.2585 0.1363 -0.3736 -0.8441
11 Li :dyy 0.1588 -0.3986 -0.0370 0.2585 0.1363 -0.3736 0.8441
12 Li :dzz -0.1591 0.0000 -0.1206 -0.3320 -0.4781 0.3725 -0.0000
13 Li :dxx -0.7405 -1.7879 0.2518 -1.2917 -0.7585 1.5284 3.9067
14 Li :dyy -0.7405 1.7879 0.2518 -1.2917 -0.7585 1.5284 -3.9067
15 Li :dzz 0.8467 -0.0000 0.6188 2.6344 2.4830 -0.8052 0.0000
16 Li :dxx -5.2495 0.8989 11.9661 1.9553 -9.8148 -11.7440 -0.8365
17 Li :dyy -5.2495 -0.8989 11.9661 1.9553 -9.8148 -11.7440 0.8365
18 Li :dzz -6.1606 0.0000 11.7041 0.4765 -10.6309 -11.0826 -0.0000
19 Li :fxxz 0.0145 0.0153 0.0259 -0.0664 0.0273 -0.0359 0.0761
20 Li :fyyz 0.0145 -0.0153 0.0259 -0.0664 0.0273 -0.0359 -0.0761
21 Li :fzzz 0.0315 -0.0000 0.0276 0.0519 0.0550 0.0420 0.0000
22 Li :fxxz -0.0976 -0.0475 -0.0713 -0.1666 -0.1667 -0.2313 -0.2915
23 Li :fyyz -0.0976 0.0475 -0.0713 -0.1666 -0.1667 -0.2313 0.2915
24 Li :fzzz -0.0613 0.0000 -0.0838 0.1703 -0.1602 0.2878 -0.0000
25 Li :g500 0.0442 0.1362 0.0056 0.0880 0.0396 -0.1389 -0.2944
26 Li :g500 0.0883 0.0000 0.0113 0.1759 0.0793 -0.2779 -0.0000
27 Li :g500 -0.0285 0.1357 -0.0220 -0.0725 -0.1538 -0.0588 -0.2899
28 Li :g500 0.0442 -0.1362 0.0056 0.0880 0.0396 -0.1389 0.2944
29 Li :g500 -0.0285 -0.1357 -0.0220 -0.0725 -0.1538 -0.0588 0.2899
30 Li :g500 -0.0673 -0.0000 -0.0275 -0.1084 -0.1908 0.1384 0.0000
31 F :s 0.0010 -0.0000 0.0031 -0.0100 0.0035 -0.0181 0.0000
32 F :s -0.0571 -0.0000 -0.0040 0.0921 0.1289 -0.1244 0.0000
33 F :s -0.0096 0.0000 -0.0389 0.1566 -0.0235 0.2236 -0.0000
34 F :s 0.0715 -0.0000 -0.0590 0.5683 0.0976 0.5197 0.0000
35 F :s -0.3694 0.0000 0.4157 -3.8691 -0.2000 -4.3545 -0.0000
36 F :pz 0.0622 0.0000 0.0626 0.0721 -0.1168 0.0656 -0.0000
37 F :pz -0.0008 -0.0000 -0.0390 0.0715 0.0020 -0.0049 0.0000
38 F :pz -0.0056 -0.0000 0.1734 -0.3537 -0.0202 0.0056 -0.0000
39 F :pz 0.1748 -0.0000 -0.1113 1.3356 0.1585 1.1014 0.0000
43 F :dxx 0.0001 0.0003 -0.0027 0.0129 -0.0011 0.0170 0.0000
44 F :dyy 0.0001 -0.0003 -0.0027 0.0129 -0.0011 0.0170 -0.0000
45 F :dzz -0.0017 0.0000 -0.0031 0.0087 -0.0033 0.0158 -0.0000
46 F :dxx 0.0129 0.0023 -0.0357 0.2193 0.0049 0.2550 0.0041
47 F :dyy 0.0129 -0.0023 -0.0357 0.2193 0.0049 0.2550 -0.0041
48 F :dzz -0.0089 -0.0000 -0.0421 0.1682 -0.0280 0.2363 -0.0000
52 F :fxxz 0.0002 0.0003 -0.0167 0.0367 0.0014 0.0013 0.0004
53 F :fyyz 0.0002 -0.0003 -0.0167 0.0367 0.0014 0.0013 -0.0004
54 F :fzzz 0.0018 0.0000 -0.0175 0.0392 0.0037 0.0005 0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.0227 -0.0139 0.0631 -0.0222 0.1052 -0.0274 -0.0000
2 Li :px -0.0470 -0.1653 -0.3193 0.1367 1.6506 -0.1593 0.0000
3 Li :px -0.0344 0.5181 2.0942 -0.8742 -2.6886 0.1829 -0.0000
4 Li :px 0.0039 -1.2589 -1.2879 0.3410 0.9294 -0.0520 0.0000
5 Li :dxz -0.0210 0.1135 -0.1842 -0.8517 0.2837 1.3586 -0.0000
6 Li :dxz 0.0212 -0.4906 0.7813 3.8299 -1.4179 -6.2440 0.0000
7 Li :dxz -0.0367 0.2571 -0.5352 -1.7920 0.3747 1.4151 -0.0000
8 Li :fxxx 0.0012 0.0094 0.0299 -0.0039 -0.0763 0.0454 -0.0812
9 Li :fxyy 0.0012 0.0094 0.0299 -0.0039 -0.0763 0.0454 0.2436
10 Li :fxzz -0.0057 0.0108 0.0271 -0.0597 -0.0747 -0.1493 -0.0000
11 Li :fxxx 0.0019 -0.0241 -0.0661 0.0071 0.1967 -0.1505 0.2625
12 Li :fxyy 0.0019 -0.0241 -0.0661 0.0071 0.1967 -0.1505 -0.7875
13 Li :fxzz -0.0042 -0.0222 -0.0601 0.1382 0.1873 0.6106 0.0000
14 Li :g500 -0.0016 0.0382 -0.0605 -0.2910 0.1012 0.4755 -0.0073
15 Li :g500 -0.0016 0.0382 -0.0605 -0.2910 0.1012 0.4755 0.0219
16 Li :g500 -0.0042 0.0390 -0.0606 -0.2957 0.1019 0.4795 -0.0000
17 F :px -0.9200 0.0576 -0.0854 0.1837 -0.0945 0.0329 0.0000
18 F :px 0.0058 -0.0001 0.0003 0.0322 -0.0066 -0.0272 0.0000
19 F :px 0.0120 0.0012 0.0002 -0.1689 0.0281 0.1049 -0.0000
20 F :px -0.0569 0.0070 -0.0145 0.1308 -0.0542 -0.2167 -0.0000
23 F :dxz 0.0089 0.0033 -0.0019 -0.0248 -0.0106 0.0060 0.0000
27 F :fxxx -0.0017 -0.0002 0.0001 0.0185 -0.0034 -0.0121 0.0001
28 F :fxyy -0.0017 -0.0002 0.0001 0.0185 -0.0034 -0.0121 -0.0002
29 F :fxzz -0.0032 -0.0002 -0.0005 0.0201 -0.0013 -0.0036 0.0000
Orbital 8 9 10 11
1 Li :px 0.0901 0.3291 0.0046 -0.0563
2 Li :px 0.5238 -0.2793 -0.7943 0.1078
3 Li :px 0.1858 2.3683 -0.0684 -0.0252
4 Li :px -0.0588 -0.6406 0.0238 -0.0008
5 Li :dxz -1.5174 0.0966 -0.8550 -2.9452
6 Li :dxz 7.0158 -0.7593 2.3215 11.2951
7 Li :dxz -0.9484 0.1095 -0.8502 -1.1651
8 Li :fxxx 0.0794 0.1628 0.0295 -0.0320
9 Li :fxyy 0.0794 0.1628 0.0295 -0.0320
10 Li :fxzz -0.2485 0.2323 -0.1375 0.2422
11 Li :fxxx -0.2542 -0.4485 0.0845 0.0233
12 Li :fxyy -0.2542 -0.4485 0.0845 0.0233
13 Li :fxzz 0.8760 -0.6475 -0.5843 0.1649
14 Li :g500 -0.5118 0.0406 -0.2883 -1.0152
15 Li :g500 -0.5118 0.0406 -0.2883 -1.0152
16 Li :g500 -0.5198 0.0464 -0.3560 -1.0136
17 F :px -0.2906 0.0445 -0.3375 0.2564
18 F :px -0.1899 0.0407 0.8412 -0.4635
19 F :px 0.7968 -0.1608 -3.8093 2.0811
20 F :px -1.1579 0.2400 3.3768 -1.5656
23 F :dxz -0.0420 0.0147 -0.0952 0.0397
24 F :fxxx -0.0020 0.0000 0.0163 -0.0083
25 F :fxyy -0.0020 0.0000 0.0163 -0.0083
26 F :fxzz -0.0036 0.0011 0.0147 -0.0067
27 F :fxxx -0.0800 0.0159 0.3859 -0.2060
28 F :fxyy -0.0800 0.0159 0.3859 -0.2060
29 F :fxzz -0.0730 0.0131 0.3923 -0.2179
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.0227 -0.0139 0.0631 -0.0222 0.1052 -0.0274 -0.0000
2 Li :py -0.0470 -0.1653 -0.3193 0.1367 1.6506 -0.1593 0.0000
3 Li :py -0.0344 0.5181 2.0942 -0.8742 -2.6886 0.1829 -0.0000
4 Li :py 0.0039 -1.2589 -1.2879 0.3410 0.9294 -0.0520 -0.0000
5 Li :dyz -0.0210 0.1135 -0.1842 -0.8517 0.2837 1.3586 -0.0000
6 Li :dyz 0.0212 -0.4906 0.7813 3.8299 -1.4179 -6.2440 0.0000
7 Li :dyz -0.0367 0.2571 -0.5352 -1.7920 0.3747 1.4151 -0.0000
8 Li :fxxy 0.0012 0.0094 0.0299 -0.0039 -0.0763 0.0454 0.2436
9 Li :fyyy 0.0012 0.0094 0.0299 -0.0039 -0.0763 0.0454 -0.0812
10 Li :fyzz -0.0057 0.0108 0.0271 -0.0597 -0.0747 -0.1493 -0.0000
11 Li :fxxy 0.0019 -0.0241 -0.0661 0.0071 0.1967 -0.1505 -0.7875
12 Li :fyyy 0.0019 -0.0241 -0.0661 0.0071 0.1967 -0.1505 0.2625
13 Li :fyzz -0.0042 -0.0222 -0.0601 0.1382 0.1873 0.6106 0.0000
14 Li :g500 -0.0016 0.0382 -0.0605 -0.2910 0.1012 0.4755 0.0219
15 Li :g500 -0.0016 0.0382 -0.0605 -0.2910 0.1012 0.4755 -0.0073
16 Li :g500 -0.0042 0.0390 -0.0606 -0.2957 0.1019 0.4795 -0.0000
17 F :py -0.9200 0.0576 -0.0854 0.1837 -0.0945 0.0329 -0.0000
18 F :py 0.0058 -0.0001 0.0003 0.0322 -0.0066 -0.0272 -0.0000
19 F :py 0.0120 0.0012 0.0002 -0.1689 0.0281 0.1049 0.0000
20 F :py -0.0569 0.0070 -0.0145 0.1308 -0.0542 -0.2167 -0.0000
23 F :dyz 0.0089 0.0033 -0.0019 -0.0248 -0.0106 0.0060 0.0000
27 F :fxxy -0.0017 -0.0002 0.0001 0.0185 -0.0034 -0.0121 -0.0002
28 F :fyyy -0.0017 -0.0002 0.0001 0.0185 -0.0034 -0.0121 0.0001
29 F :fyzz -0.0032 -0.0002 -0.0005 0.0201 -0.0013 -0.0036 -0.0000
Orbital 8 9 10 11
1 Li :py 0.0901 0.3291 0.0046 -0.0563
2 Li :py 0.5238 -0.2793 -0.7943 0.1078
3 Li :py 0.1858 2.3683 -0.0684 -0.0252
4 Li :py -0.0588 -0.6406 0.0238 -0.0008
5 Li :dyz -1.5174 0.0966 -0.8550 -2.9452
6 Li :dyz 7.0158 -0.7593 2.3215 11.2951
7 Li :dyz -0.9484 0.1095 -0.8502 -1.1651
8 Li :fxxy 0.0794 0.1628 0.0295 -0.0320
9 Li :fyyy 0.0794 0.1628 0.0295 -0.0320
10 Li :fyzz -0.2485 0.2323 -0.1375 0.2422
11 Li :fxxy -0.2542 -0.4485 0.0845 0.0233
12 Li :fyyy -0.2542 -0.4485 0.0845 0.0233
13 Li :fyzz 0.8760 -0.6475 -0.5843 0.1649
14 Li :g500 -0.5118 0.0406 -0.2883 -1.0152
15 Li :g500 -0.5118 0.0406 -0.2883 -1.0152
16 Li :g500 -0.5198 0.0464 -0.3560 -1.0136
17 F :py -0.2906 0.0445 -0.3375 0.2564
18 F :py -0.1899 0.0407 0.8412 -0.4635
19 F :py 0.7968 -0.1608 -3.8093 2.0811
20 F :py -1.1579 0.2400 3.3768 -1.5656
23 F :dyz -0.0420 0.0147 -0.0952 0.0397
24 F :fxxy -0.0020 0.0000 0.0163 -0.0083
25 F :fyyy -0.0020 0.0000 0.0163 -0.0083
26 F :fyzz -0.0036 0.0011 0.0147 -0.0067
27 F :fxxy -0.0800 0.0159 0.3859 -0.2060
28 F :fyyy -0.0800 0.0159 0.3859 -0.2060
29 F :fyzz -0.0730 0.0131 0.3923 -0.2179
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy 0.7972 -1.6883 0.7872 3.0962 0.0914 -0.0000 -0.2497
2 Li :dxy -3.5757 7.8134 -3.7213 -11.5273 -0.3522 0.0000 0.9222
3 Li :dxy 1.7979 -1.6730 0.7245 1.4483 0.0405 -0.0000 -0.0982
4 Li :fxyz 0.0307 0.1522 0.3629 -0.1509 0.2402 -0.0000 -1.5451
5 Li :fxyz -0.0951 -0.5829 -1.1384 0.0822 -0.1879 0.0000 1.0219
6 Li :g500 0.2724 -0.5889 0.2733 1.0741 0.1406 -0.2887 -0.0779
7 Li :g500 0.2724 -0.5889 0.2733 1.0741 0.1406 0.2887 -0.0779
8 Li :g500 0.2715 -0.5797 0.3029 1.0860 -0.6069 -0.0000 -0.1482
10 F :dxy 0.0006 0.0001 -0.0049 0.0007 -0.0030 0.0000 -0.0120
11 F :dxy 0.0047 0.0082 -0.0041 0.0040 -0.0237 -0.0000 -0.1124
13 F :fxyz 0.0007 0.0008 0.0074 0.0002 -0.0306 -0.0000 -0.0107
Orbital 8 9 10
1 Li :dxy -0.8218 -0.0958 0.1526
2 Li :dxy 9.9193 0.5350 -0.4062
3 Li :dxy -0.9590 -0.0406 0.0405
4 Li :fxyz 0.0174 -0.4305 0.2647
5 Li :fxyz -0.0085 -0.0090 -0.1457
6 Li :g500 -1.0964 -0.0192 0.0256
7 Li :g500 -1.0964 -0.0192 0.0256
8 Li :g500 -1.0876 -0.4487 0.1317
9 F :dxy -0.0009 0.0016 -0.0295
10 F :dxy -0.0034 0.1250 -0.0276
11 F :dxy -0.0271 1.2521 -0.0122
12 F :fxyz 0.0010 -0.0002 -0.0929
13 F :fxyz -0.0075 0.0098 1.0525
14 F :g500 0.0004 -0.0274 -0.0201
15 F :g500 0.0004 -0.0274 -0.0201
16 F :g500 0.0007 -0.0268 -0.0211
Total CPU time used in SIRIUS : 2.15 seconds
Total wall time used in SIRIUS : 0.90 seconds
Date and time (Linux) : Thu Jan 23 07:32:19 2020
Host name : nazare073.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 : -107.3626203896543387
Iter. 1: Coupled cluster CC2 energy : -107.3624511072339089
Iter. 2: Coupled cluster CC2 energy : -107.3660356340784858
Iter. 3: Coupled cluster CC2 energy : -107.3673629462868604
Iter. 4: Coupled cluster CC2 energy : -107.3672438287957789
Iter. 5: Coupled cluster CC2 energy : -107.3672215947757280
Iter. 6: Coupled cluster CC2 energy : -107.3672655817712922
Iter. 7: Coupled cluster CC2 energy : -107.3672732063774617
Iter. 8: Coupled cluster CC2 energy : -107.3672701703820280
Iter. 9: Coupled cluster CC2 energy : -107.3672699593919049
Iter. 10: Coupled cluster CC2 energy : -107.3672696968635023
Iter. 11: Coupled cluster CC2 energy : -107.3672695633864009
Iter. 12: Coupled cluster CC2 energy : -107.3672696274703213
Iter. 13: Coupled cluster CC2 energy : -107.3672696416422667
Iter. 14: Coupled cluster CC2 energy : -107.3672696148360615
Iter. 15: Coupled cluster CC2 energy : -107.3672696136191291
CC2 energy converged to within 0.10D-07 is -107.367269613619
Final 2-norm of the CC vector function: 1.84601523D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9888902805
Total MP2 energy: -107.3626203897
Total CC2 energy: -107.3672696136
+--------------------------------------------+
! 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.256
Start vector guessed from diagonal
... selected element no.225
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2125483857 5.7837357872
2 0.2621249921 7.1327838705
3 0.2667503501 7.2586462660
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.154721227893916
@@ 1 2 -107.105144621541754
@@ 1 3 -107.100519263473572
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5864 %
Double Excitation Contribution : 8.4136 %
||T1||/||T2|| : 3.2993
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 | | 0.834446 |
| 1 1 | 2 4 | 170 | | -0.409501 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | -0.060617 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.075211 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.063011 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.075211 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.063011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.191402
Printed all double excitations greater than 0.058012
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8314 %
Double Excitation Contribution : 8.1686 %
||T1||/||T2|| : 3.3529
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 | | 0.569123 |
| 2 2 | 2 1 | 226 | | -0.325403 |
| 3 3 | 1 1 | 256 | | -0.569123 |
| 3 3 | 2 1 | 257 | | 0.325403 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.065506 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.065506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9318
Printed all single excitations greater than 0.191657
Printed all double excitations greater than 0.057162
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6917 %
Double Excitation Contribution : 9.3083 %
||T1||/||T2|| : 3.1214
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 | | 0.589478 |
| 2 2 | 2 1 | 226 | | -0.300392 |
| 3 3 | 1 1 | 256 | | 0.589478 |
| 3 3 | 2 1 | 257 | | -0.300392 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.066656 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.066656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.190464
Printed all double excitations greater than 0.061019
--------------------------
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.256
Start vector guessed from diagonal
... selected element no.225
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2114725319 5.7544603164
2 0.2581386203 7.0243091769
3 0.2611759128 7.1069581086
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.155797081682934
@@ 1 2 -107.109130993300525
@@ 1 3 -107.106093700856846
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6929 %
Double Excitation Contribution (+/-): 1.1998 % / 2.1074 %
||T1||/||T2|| : 5.4072
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 | | 0.850028 |
| 1 1 | 2 4 | 170 | | -0.424407 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.038224 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.038224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.196665
Printed all double excitations greater than 0.036371
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1760 %
Double Excitation Contribution (+/-): 1.1394 % / 1.6846 %
||T1||/||T2|| : 5.8660
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 | | 0.566843 |
| 2 2 | 2 1 | 226 | | -0.344090 |
| 3 3 | 1 1 | 256 | | 0.566843 |
| 3 3 | 2 1 | 257 | | -0.344090 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (+) 25325 | 0.007737 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.008437 |
| 2 1 2 1 | 1 23 1 3 | 225 135 | (+) 25335 | 0.007001 |
| 2 1 2 1 | 1 23 1 3 | 225 135 | (-) 25335 | -0.008144 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | 0.007599 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.009360 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.009752 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.008492 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.008946 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.008299 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.009005 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.011983 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.012498 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.007139 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.007466 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.016673 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.017702 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.009081 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.009631 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.010016 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.010484 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.006889 |
| 2 1 2 1 | 1 15 1 4 | 225 183 | (-) 25383 | 0.006807 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.012045 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.012969 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.007175 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.007694 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.014276 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.015108 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.008477 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.008917 |
| 2 1 2 1 | 1 28 1 4 | 225 196 | (+) 25396 | -0.006734 |
| 2 1 2 1 | 1 28 1 4 | 225 196 | (-) 25396 | 0.007077 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (+) 32765 | 0.007737 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.008437 |
| 3 1 3 1 | 1 23 1 3 | 256 135 | (+) 32775 | 0.007001 |
| 3 1 3 1 | 1 23 1 3 | 256 135 | (-) 32775 | -0.008144 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.007599 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.009360 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.009752 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.008492 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.008946 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.008299 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.009005 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | -0.011983 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.012498 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.007139 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.007466 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.016673 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.017702 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.009081 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.009631 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.010016 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.010484 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.006889 |
| 3 1 3 1 | 1 15 1 4 | 256 183 | (-) 32823 | 0.006807 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.012045 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.012969 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.007175 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.007694 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.014276 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.015108 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008477 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.008917 |
| 3 1 3 1 | 1 28 1 4 | 256 196 | (+) 32836 | -0.006734 |
| 3 1 3 1 | 1 28 1 4 | 256 196 | (-) 32836 | 0.007077 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.010785 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.026774 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.012344 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.023837 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.017530 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.011650 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.008068 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.007381 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.012419 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.013751 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.009304 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.007081 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.025357 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.022292 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.009358 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.025895 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.023245 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.012804 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.010656 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.019098 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.020756 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.013837 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.015284 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.008922 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.010075 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | -0.007199 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.022292 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.009358 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.017800 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.015358 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.010755 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.009535 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.010924 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.011907 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.006997 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.008030 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.025895 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.023245 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.015358 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.010755 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.009278 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.012804 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.010656 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.009535 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.019098 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.020756 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.010924 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.011907 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.013837 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.015284 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | -0.006997 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.008030 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.008922 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.010075 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | 0.007199 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.010785 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.026774 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.012344 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.023837 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.017530 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.011650 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.008068 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.007381 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.012419 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.013751 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.009304 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.007081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.197156
Printed all double excitations greater than 0.006722
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0305 %
Double Excitation Contribution (+/-): 0.8913 % / 2.0782 %
||T1||/||T2|| : 5.7163
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 | | -0.579319 |
| 2 2 | 2 1 | 226 | | 0.337020 |
| 3 3 | 1 1 | 256 | | 0.579319 |
| 3 3 | 2 1 | 257 | | -0.337020 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (+) 25325 | -0.007913 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.008686 |
| 2 1 2 1 | 1 23 1 3 | 225 135 | (+) 25335 | -0.007179 |
| 2 1 2 1 | 1 23 1 3 | 225 135 | (-) 25335 | 0.008350 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | -0.009378 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | 0.010218 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.008620 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.009280 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.008497 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.009360 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.012127 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.012976 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | 0.007555 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.017015 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.018272 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | -0.008822 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | 0.009593 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.010205 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.010795 |
| 2 1 2 1 | 1 15 1 4 | 225 183 | (-) 25383 | -0.006997 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.012327 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.013330 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007024 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007616 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.014627 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.015502 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.008324 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.008793 |
| 2 1 2 1 | 1 28 1 4 | 225 196 | (+) 25396 | 0.006916 |
| 2 1 2 1 | 1 28 1 4 | 225 196 | (-) 25396 | -0.007238 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (+) 32765 | 0.007913 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.008686 |
| 3 1 3 1 | 1 23 1 3 | 256 135 | (+) 32775 | 0.007179 |
| 3 1 3 1 | 1 23 1 3 | 256 135 | (-) 32775 | -0.008350 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.009378 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.010218 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.008620 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.009280 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.008497 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.009360 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | -0.012127 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.012976 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.007555 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.017015 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.018272 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.008822 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.009593 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.010205 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.010795 |
| 3 1 3 1 | 1 15 1 4 | 256 183 | (-) 32823 | 0.006997 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.012327 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.013330 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.007024 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.007616 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.014627 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.015502 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008324 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.008793 |
| 3 1 3 1 | 1 28 1 4 | 256 196 | (+) 32836 | -0.006916 |
| 3 1 3 1 | 1 28 1 4 | 256 196 | (-) 32836 | 0.007238 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.011431 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.027932 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.012841 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.024558 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.017999 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.011951 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.008255 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | 0.007556 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.012605 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.013681 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.009162 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | -0.006994 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | 0.028372 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.009252 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.024717 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.022651 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.028694 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.010321 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.014205 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.020049 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.021101 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.014608 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.015315 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | 0.009589 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.009931 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (+) 36540 | 0.006998 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | 0.006948 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.009252 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.024717 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | 0.019393 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.010213 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.016377 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.010326 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.011211 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.011569 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | 0.007298 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | 0.007451 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.022651 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.028694 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.010213 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.016377 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | 0.009463 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.010321 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.014205 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.010326 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.020049 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.021101 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.011211 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.011569 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.014608 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.015315 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | -0.007298 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.007451 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.009589 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.009931 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (+) 32879 | -0.006998 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | 0.006948 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.011431 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.027932 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.012841 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.024558 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.017999 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.011951 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.008255 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.007556 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.012605 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.013681 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.009162 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.006994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.197008
Printed all double excitations greater than 0.006893
*******************************************************************************
--------------------------
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.126
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1988502279 5.4109899529
2 0.2766377465 7.5276960071
3 0.2800257114 7.6198872217
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.168419385671982
@@ 2 2 -107.090631867113757
@@ 2 3 -107.087243902213956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4072 %
Double Excitation Contribution : 8.5928 %
||T1||/||T2|| : 3.2615
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 | | 0.832781 |
| 1 2 | 2 1 | 126 | | -0.408837 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 15 1 4 | 18 183 | 35690 | 0.061924 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.086701 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.070172 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.074956 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.061653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.191214
Printed all double excitations greater than 0.058627
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7304 %
Double Excitation Contribution : 8.2696 %
||T1||/||T2|| : 3.3305
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 | | 0.800711 |
| 2 1 | 2 4 | 95 | | -0.466192 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 25 4 3 | 121 137 | 26777 | -0.059243 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.073622 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | 0.060164 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.075161 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | 0.060691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.191552
Printed all double excitations greater than 0.057514
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6807 %
Double Excitation Contribution : 8.3193 %
||T1||/||T2|| : 3.3197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 126 | | -0.381570 |
| 1 2 | 3 1 | 127 | | -0.756863 |
| 1 2 | 4 1 | 128 | | -0.299559 |
| 1 2 | 7 1 | 131 | | 0.244440 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 18 1 4 | 3 186 | 36263 | 0.081037 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | 36267 | -0.063258 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | 36294 | 0.069593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.191500
Printed all double excitations greater than 0.057686
*******************************************************************************
--------------------------
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.126
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1984730068 5.4007252445
2 0.2758095354 7.5051592373
3 0.2779731963 7.5640354450
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.168796606777860
@@ 2 2 -107.091460078190465
@@ 2 3 -107.089296417305178
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8279 %
Double Excitation Contribution (+/-): 1.0171 % / 2.1550 %
||T1||/||T2|| : 5.5249
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 | | 0.851768 |
| 1 2 | 2 1 | 126 | | -0.424514 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.043356 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.035823 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.038283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.196802
Printed all double excitations greater than 0.035621
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8399 %
Double Excitation Contribution (+/-): 1.0789 % / 2.0812 %
||T1||/||T2|| : 5.5358
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 | | 0.810965 |
| 2 1 | 2 4 | 95 | | -0.481524 |
| 2 1 | 3 4 | 96 | | 0.197810 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.037208 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.037413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.196815
Printed all double excitations greater than 0.035553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9057 %
Double Excitation Contribution (+/-): 0.9987 % / 2.0956 %
||T1||/||T2|| : 5.5962
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 | | -0.214320 |
| 1 2 | 2 1 | 126 | | -0.387077 |
| 1 2 | 3 1 | 127 | | -0.754780 |
| 1 2 | 4 1 | 128 | | -0.319302 |
| 1 2 | 7 1 | 131 | | 0.272235 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.038853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.196881
Printed all double excitations greater than 0.035181
*******************************************************************************
--------------------------
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.142
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1988502279 5.4109899529
2 0.2766377465 7.5276960071
3 0.2800257114 7.6198872217
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.168419385671982
@@ 3 2 -107.090631867113757
@@ 3 3 -107.087243902213956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4072 %
Double Excitation Contribution : 8.5928 %
||T1||/||T2|| : 3.2615
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 | | 0.832781 |
| 1 3 | 2 1 | 142 | | -0.408837 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.074956 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.061653 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | 40297 | 0.061924 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.086701 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.070172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.191214
Printed all double excitations greater than 0.058627
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7304 %
Double Excitation Contribution : 8.2696 %
||T1||/||T2|| : 3.3305
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 | | 0.800711 |
| 3 1 | 2 4 | 95 | | -0.466192 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 25 4 3 | 121 137 | 26777 | -0.059243 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.075161 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | 0.060691 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.073622 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | 0.060164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.191552
Printed all double excitations greater than 0.057514
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6807 %
Double Excitation Contribution : 8.3193 %
||T1||/||T2|| : 3.3197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 142 | | -0.381570 |
| 1 3 | 3 1 | 143 | | -0.756863 |
| 1 3 | 4 1 | 144 | | -0.299559 |
| 1 3 | 7 1 | 147 | | 0.244440 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 41 3 4 | 71 209 | 40839 | 0.069593 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | 40870 | 0.081037 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | 40874 | -0.063258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.191500
Printed all double excitations greater than 0.057686
*******************************************************************************
--------------------------
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.142
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1984730068 5.4007252445
2 0.2758095354 7.5051592373
3 0.2779731963 7.5640354450
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.168796606777846
@@ 3 2 -107.091460078190465
@@ 3 3 -107.089296417305150
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8279 %
Double Excitation Contribution (+/-): 1.0171 % / 2.1550 %
||T1||/||T2|| : 5.5249
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 | | 0.851768 |
| 1 3 | 2 1 | 142 | | -0.424514 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.038283 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.043356 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.035823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.196802
Printed all double excitations greater than 0.035621
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8399 %
Double Excitation Contribution (+/-): 1.0789 % / 2.0812 %
||T1||/||T2|| : 5.5358
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 | | 0.810965 |
| 3 1 | 2 4 | 95 | | -0.481524 |
| 3 1 | 3 4 | 96 | | 0.197810 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.037413 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.037208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.196815
Printed all double excitations greater than 0.035553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9057 %
Double Excitation Contribution (+/-): 0.9987 % / 2.0956 %
||T1||/||T2|| : 5.5962
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 | | -0.214320 |
| 1 3 | 2 1 | 142 | | -0.387077 |
| 1 3 | 3 1 | 143 | | -0.754780 |
| 1 3 | 4 1 | 144 | | -0.319302 |
| 1 3 | 7 1 | 147 | | 0.272235 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.038853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.196881
Printed all double excitations greater than 0.035181
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 74578
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 96
Start vector guessed from diagonal
... selected element no. 65
Start vector guessed from diagonal
... selected element no. 97
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2621252172 7.1327899956
2 0.2633475796 7.1660521698
3 0.3285303138 8.9397645930
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.105144396445709
@@ 4 2 -107.103922033998202
@@ 4 3 -107.038739299834361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5054 %
Double Excitation Contribution : 8.4946 %
||T1||/||T2|| : 3.2821
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 | | 0.568123 |
| 2 3 | 2 1 | 97 | | -0.324833 |
| 3 2 | 1 1 | 65 | | 0.568103 |
| 3 2 | 2 1 | 66 | | -0.324820 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.060156 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.060158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9294
Printed all single excitations greater than 0.191317
Printed all double excitations greater than 0.058291
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7625 %
Double Excitation Contribution : 8.2375 %
||T1||/||T2|| : 3.3376
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 | | -0.571234 |
| 2 3 | 2 1 | 97 | | 0.322358 |
| 3 2 | 1 1 | 65 | | 0.571434 |
| 3 2 | 2 1 | 66 | | -0.322472 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.059822 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.059802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9316
Printed all single excitations greater than 0.191585
Printed all double excitations greater than 0.057402
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1746 %
Double Excitation Contribution : 8.8254 %
||T1||/||T2|| : 3.2142
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 | | 0.345370 |
| 2 3 | 2 1 | 97 | | 0.550893 |
| 3 2 | 1 1 | 65 | | 0.345548 |
| 3 2 | 2 1 | 66 | | 0.551184 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.023029 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.022896 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.040519 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.016247 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.030737 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.024059 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.014435 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.020495 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.019487 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.035754 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.013461 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.026988 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.021358 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.012443 |
| 4 1 1 1 | 13 37 4 3 | 61 149 | 57125 | 0.013035 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.029836 |
| 4 1 1 1 | 12 38 1 3 | 12 150 | 57202 | -0.013933 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.029067 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.040562 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.057382 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.029382 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.046254 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.033304 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.022583 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | -0.012157 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.015308 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.014032 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | -0.012327 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.011923 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.013905 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.015715 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.024138 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.012026 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.016479 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.019203 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.020491 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.019475 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.035731 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.013453 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.026978 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.021347 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.012436 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.012687 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.019517 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.017744 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.017277 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.025033 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.034660 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.021331 |
| 4 1 1 1 | 13 52 3 4 | 45 220 | 66055 | -0.012642 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.025862 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.029820 |
| 4 1 1 1 | 10 52 4 4 | 58 220 | 66068 | -0.013926 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.022570 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | -0.012150 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.015300 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.014025 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.012785 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.011931 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.013913 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.015722 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.024147 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.012030 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.016487 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.019215 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | 0.016486 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | -0.012083 |
| 3 1 2 1 | 13 37 1 3 | 77 149 | 57141 | 0.015945 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.025774 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.036644 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.050667 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.026463 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.040927 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.029019 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.019756 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | -0.013821 |
| 3 1 2 1 | 24 38 1 3 | 88 150 | 57278 | -0.012481 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.023025 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.022880 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.040492 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.016237 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.030726 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.024046 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.014427 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.025764 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.036625 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.050638 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.026448 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.040904 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.029003 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.012691 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.019527 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.017754 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.017287 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.025047 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.034679 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.021343 |
| 2 1 3 1 | 30 37 1 3 | 125 149 | 57189 | -0.012649 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.025877 |
| 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.012302 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | -0.013792 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.012867 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.012777 |
| 2 1 3 1 | 12 51 1 4 | 107 219 | 65991 | 0.013027 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | 0.016477 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | -0.012077 |
| 2 1 3 1 | 28 51 1 4 | 123 219 | 66007 | 0.015938 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.019745 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | -0.013814 |
| 2 1 3 1 | 8 52 1 4 | 103 220 | 66113 | -0.012475 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.029054 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.040544 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.057349 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.029366 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.046229 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.033286 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | -0.012324 |
| 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.012300 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | -0.013788 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.012863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.190971
Printed all double excitations greater than 0.011883
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 149030
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 96
Start vector guessed from diagonal
... selected element no. 65
Start vector guessed from diagonal
... selected element no. 97
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2611739356 7.1069043086
2 0.2631293845 7.1601147778
3 0.3282718909 8.9327325475
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.106095677970899
@@ 4 2 -107.104140229148754
@@ 4 3 -107.038997722758538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0304 %
Double Excitation Contribution (+/-): 0.8914 % / 2.0782 %
||T1||/||T2|| : 5.7162
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 | | 0.579300 |
| 2 3 | 2 1 | 97 | | -0.337079 |
| 3 2 | 1 1 | 65 | | 0.579293 |
| 3 2 | 2 1 | 66 | | -0.337074 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (+) 56845 | 0.007912 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.008685 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | (+) 56855 | 0.007177 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | (-) 56855 | -0.008348 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.015044 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019137 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.030055 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.014389 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024251 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.017779 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.011718 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007996 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.007445 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.013323 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009247 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017004 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.022650 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.026566 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.010322 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.012657 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.020050 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021411 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.014608 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.015533 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009588 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010163 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | -0.006997 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.007205 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008326 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.008795 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.007044 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.010119 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.015386 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.008578 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.013364 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.008961 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.008619 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.009279 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.008497 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.009360 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.012127 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.012977 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.017017 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.018274 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.010205 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.010796 |
| 4 1 1 1 | 11 50 1 4 | 11 218 | (-) 65769 | 0.006998 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.012327 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.013330 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.014626 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.015501 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (+) 65782 | -0.006914 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | 0.007237 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.013324 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017004 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.026566 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.012657 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021412 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.015534 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010163 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.007557 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.008825 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.009595 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.007026 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007618 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008326 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.008795 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.009377 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.010216 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.008619 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.009279 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.008497 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.009360 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.012127 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.012977 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.017017 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.018274 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.010205 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.010796 |
| 3 1 2 1 | 27 35 1 3 | 91 147 | (-) 56903 | 0.006998 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.012327 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.013330 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.014625 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.015500 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009278 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.010218 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.013604 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.007957 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011213 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.011893 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.007301 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.007658 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (+) 65711 | 0.007912 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.008685 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | (+) 65721 | 0.007177 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | (-) 65721 | -0.008348 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.007205 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.015045 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.019138 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.030055 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.014389 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024251 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.017780 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.011719 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009247 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.009279 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.013605 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.007957 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.011892 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.007658 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (+) 56916 | -0.006914 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | 0.007237 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.007557 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.008825 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.009595 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.007026 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007618 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.009377 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.010216 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007997 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.007445 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.007045 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.010119 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.015386 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.008578 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.013364 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.008961 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.022650 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.010218 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.010322 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.020050 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.011213 |
| 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | 0.006997 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.014608 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | 0.007301 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.197008
Printed all double excitations greater than 0.006893
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8979 %
Double Excitation Contribution (+/-): 0.9208 % / 2.1813 %
||T1||/||T2|| : 5.5889
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 | | -0.586688 |
| 2 3 | 2 1 | 97 | | 0.331385 |
| 3 2 | 1 1 | 65 | | 0.586810 |
| 3 2 | 2 1 | 66 | | -0.331450 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (+) 56845 | 0.008029 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.008815 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | (+) 56855 | 0.007282 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | (-) 56855 | -0.008472 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.017340 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.020517 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.030961 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.014870 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024697 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.018071 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.011912 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008117 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.007559 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.013843 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009684 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017567 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.023492 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.027162 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.010690 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.012919 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.020663 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021661 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.014904 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.015731 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009793 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010278 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | -0.007165 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.007264 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008214 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.008674 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.009447 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011309 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.015695 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.008804 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.013278 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.008847 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.008765 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.009428 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.008634 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.009522 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.012324 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.013177 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.017291 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.018561 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.010355 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.010951 |
| 4 1 1 1 | 11 50 1 4 | 11 218 | (-) 65769 | -0.007118 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.012513 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.013531 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.014842 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.015731 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | -0.007342 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.013841 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017564 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.027156 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.012916 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.021656 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.015728 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.010276 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.007467 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.008716 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.009465 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007516 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.008212 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.008673 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.009543 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.010384 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.008767 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.009430 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.008636 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.009524 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.012327 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.013180 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.017295 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.018566 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.010357 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.010953 |
| 3 1 2 1 | 27 35 1 3 | 91 147 | (-) 56903 | 0.007119 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.012515 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.013533 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.014845 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.015734 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009669 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.010436 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.013607 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.008126 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011428 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.011638 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.007218 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.007490 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (+) 65711 | -0.008028 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.008814 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | (+) 65721 | -0.007280 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | (-) 65721 | 0.008470 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.007263 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.017338 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.020514 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.030954 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.014867 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.024692 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.018067 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.011909 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.009682 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.009666 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.013604 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.008125 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.011637 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.007488 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | 0.007344 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.007468 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.008717 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.009466 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007517 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.009541 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.010382 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008116 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.007558 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.009445 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.011307 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.015691 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.008803 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.013276 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.008845 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.023487 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.010434 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.010687 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.020659 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011427 |
| 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | -0.007164 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.014901 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.007216 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.196873
Printed all double excitations greater than 0.007045
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6320 %
Double Excitation Contribution (+/-): 1.0793 % / 2.2887 %
||T1||/||T2|| : 5.3564
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 | | 0.362780 |
| 2 3 | 2 1 | 97 | | 0.561596 |
| 3 2 | 1 1 | 65 | | 0.362591 |
| 3 2 | 2 1 | 66 | | 0.561303 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.010662 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.014264 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.021380 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.009224 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.016169 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.012602 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.007586 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.009335 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.023363 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.012483 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.018029 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.018880 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.009956 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.007770 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.013161 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.014201 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.010372 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.011185 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.014300 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.015170 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.016355 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.017821 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.028970 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.013961 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.023478 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.016954 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.011451 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.007833 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.007947 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.008281 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.011869 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.012683 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.008015 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.008672 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.009491 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.010102 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.009337 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.012489 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.018889 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.007773 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.014210 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.011192 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | 0.009059 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.009917 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | (+) 66046 | 0.008039 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | (-) 66046 | -0.009024 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.008045 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.008793 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.011671 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.012726 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.016341 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.017636 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.010189 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.010848 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.012102 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.013160 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.014308 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.015178 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.011457 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.007838 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.007943 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.008277 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.011862 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.012675 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.008010 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.008666 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.009486 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.010096 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | (+) 57131 | 0.007621 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | -0.008384 |
| 3 1 2 1 | 13 37 1 3 | 77 149 | (-) 57141 | -0.008108 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.014677 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.015824 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.022782 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.025551 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.007398 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.012474 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.019235 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.020768 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.013740 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.014769 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.009324 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.010011 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.010665 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.014270 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.021390 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.009228 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.016179 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.012609 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.007590 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.023377 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.014687 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.015835 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.025567 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.012480 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.020775 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.014776 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | 0.009053 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | -0.009911 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | (+) 57180 | 0.008034 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | (-) 57180 | -0.009018 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.008041 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.008789 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.011666 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.012721 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.016336 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.017631 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.010186 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.010844 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.012097 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.013154 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | (+) 65997 | 0.007626 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | -0.008389 |
| 2 1 3 1 | 28 51 1 4 | 123 219 | (-) 66007 | -0.008114 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.010016 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.016365 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.017836 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.028987 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.013968 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.023485 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.016962 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.018039 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.022795 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.009962 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.007401 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.013169 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.019242 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.010378 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.013747 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.009329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.196603
Printed all double excitations greater than 0.007341
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 : -107.3672696136191291
Iter. 1: Coupled cluster CCSD energy : -107.3559114599678281
Iter. 2: Coupled cluster CCSD energy : -107.3599362193513542
Iter. 3: Coupled cluster CCSD energy : -107.3622459943209151
Iter. 4: Coupled cluster CCSD energy : -107.3620408951574774
Iter. 5: Coupled cluster CCSD energy : -107.3619452796834537
Iter. 6: Coupled cluster CCSD energy : -107.3619235372411964
Iter. 7: Coupled cluster CCSD energy : -107.3619136462567951
Iter. 8: Coupled cluster CCSD energy : -107.3619086148161159
Iter. 9: Coupled cluster CCSD energy : -107.3619093381974778
Iter. 10: Coupled cluster CCSD energy : -107.3619093613841784
Iter. 11: Coupled cluster CCSD energy : -107.3619094809914998
Iter. 12: Coupled cluster CCSD energy : -107.3619095279280486
Iter. 13: Coupled cluster CCSD energy : -107.3619095063096296
Iter. 14: Coupled cluster CCSD energy : -107.3619094798840621
Iter. 15: Coupled cluster CCSD energy : -107.3619094732569721
CCSD energy converged to within 0.10D-07 is -107.361909473257
Final 2-norm of the CC vector function: 1.44649587D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9888902805
Total RSTAR energy: -107.3672696136
Total CCSD energy: -107.3619094733
+--------------------------------------------+
! 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 0.2538733143 6.9082442969
2 0.2963127645 8.0630804823
3 0.3114404545 8.4747258662
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.108036158925330
@@ 1 2 -107.065596708713500
@@ 1 3 -107.050469018747023
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2423 %
Double Excitation Contribution : 4.7577 %
||T1||/||T2|| : 4.4742
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 | | 0.825530 |
| 1 1 | 2 4 | 170 | | -0.444421 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | -0.045653 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | 17374 | -0.047270 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.043761 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.045319 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.043761 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.045319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.195184
Printed all double excitations greater than 0.043624
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1385 %
Double Excitation Contribution : 4.8615 %
||T1||/||T2|| : 4.4238
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 | | 0.539980 |
| 2 2 | 2 1 | 226 | | -0.364210 |
| 3 3 | 1 1 | 256 | | -0.539980 |
| 3 3 | 2 1 | 257 | | 0.364210 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | 0.010319 |
| 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | 0.009064 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | 0.013549 |
| 2 1 2 1 | 2 13 1 3 | 226 125 | 25550 | -0.008906 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | -0.009949 |
| 2 1 2 1 | 1 23 1 3 | 225 135 | 25335 | 0.013162 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | 25372 | 0.010637 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | 0.010164 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | 0.009661 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | -0.015527 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | 25601 | 0.011302 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | -0.023311 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | 0.015268 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | 25382 | 0.014688 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | 25607 | -0.011470 |
| 2 1 2 1 | 1 15 1 4 | 225 183 | 25383 | -0.009531 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.018596 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | 0.012860 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | -0.022724 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | 0.015724 |
| 2 1 2 1 | 1 28 1 4 | 225 196 | 25396 | -0.011203 |
| 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | -0.010319 |
| 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | -0.009064 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | -0.013549 |
| 3 1 3 1 | 2 13 1 3 | 257 125 | 33021 | 0.008906 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | 0.009949 |
| 3 1 3 1 | 1 23 1 3 | 256 135 | 32775 | -0.013162 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | 32812 | -0.010637 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | -0.010164 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | -0.009661 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | 0.015527 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | 33072 | -0.011302 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | 0.023311 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | -0.015268 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | 32822 | -0.014688 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | 33078 | 0.011470 |
| 3 1 3 1 | 1 15 1 4 | 256 183 | 32823 | 0.009531 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.018596 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | -0.012860 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | 0.022724 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.015724 |
| 3 1 3 1 | 1 28 1 4 | 256 196 | 32836 | 0.011203 |
| 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.016124 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.032593 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.042167 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.022500 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.038856 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | 0.029036 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.020567 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | -0.011563 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.015047 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.013641 |
| 2 2 2 2 | 18 1 1 1 | 242 225 | 29386 | 0.010815 |
| 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.015178 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | 0.031691 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | -0.019296 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.027455 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | -0.018059 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | 0.014539 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | 0.010760 |
| 2 2 2 2 | 3 3 1 1 | 227 227 | 25878 | -0.012351 |
| 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | 0.013904 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | 0.015414 |
| 2 2 2 2 | 9 3 1 1 | 233 227 | 27255 | 0.009245 |
| 2 2 2 2 | 7 4 1 1 | 231 228 | 26793 | -0.010453 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | -0.025152 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.012036 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.028151 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | 0.022048 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.015023 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.011329 |
| 3 2 3 2 | 17 1 1 1 | 272 225 | 37081 | -0.010288 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | 0.013844 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.018489 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | 34942 | -0.013262 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | 0.010263 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.025152 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | -0.013844 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | -0.012036 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.028151 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | 0.018489 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | -0.022048 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | 33129 | 0.013262 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | 0.015023 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | -0.010263 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | 0.011329 |
| 3 2 3 2 | 1 17 1 1 | 256 241 | 32881 | 0.010288 |
| 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | 0.016124 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | -0.032593 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.042167 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | -0.022500 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.038856 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | -0.029036 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | 0.020567 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.011563 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | 0.015047 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | 0.013641 |
| 3 3 3 3 | 18 1 1 1 | 273 256 | 37384 | -0.010815 |
| 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | 0.015178 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | -0.031691 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | 0.019296 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | 0.027455 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | 0.018059 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | -0.014539 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | -0.010760 |
| 3 3 3 3 | 3 3 1 1 | 258 258 | 33411 | 0.012351 |
| 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | -0.013904 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | -0.015414 |
| 3 3 3 3 | 9 3 1 1 | 264 258 | 34974 | -0.009245 |
| 3 3 3 3 | 7 4 1 1 | 262 259 | 34450 | 0.010453 |
| 1 2 2 1 | 29 1 1 3 | 153 63 | 52732 | -0.010772 |
| 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | 0.010827 |
| 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | -0.010827 |
| 1 3 3 1 | 29 1 1 3 | 169 63 | 74606 | -0.010772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.195078
Printed all double excitations greater than 0.008820
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0025 %
Double Excitation Contribution : 4.9975 %
||T1||/||T2|| : 4.3601
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 | | 0.592546 |
| 2 2 | 2 1 | 226 | | -0.319426 |
| 3 3 | 1 1 | 256 | | 0.592546 |
| 3 3 | 2 1 | 257 | | -0.319426 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | 0.011114 |
| 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | 0.009860 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | 0.014640 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | -0.010765 |
| 2 1 2 1 | 1 23 1 3 | 225 135 | 25335 | 0.014316 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | 25372 | 0.010694 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | 0.010441 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | 0.009981 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | -0.016026 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | -0.024664 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | 0.012091 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | 25382 | 0.015360 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | 25607 | -0.009200 |
| 2 1 2 1 | 1 15 1 4 | 225 183 | 25383 | -0.010565 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.019894 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | 0.010570 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | -0.024437 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | 0.013097 |
| 2 1 2 1 | 1 28 1 4 | 225 196 | 25396 | -0.012198 |
| 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | 0.011114 |
| 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | 0.009860 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | 0.014640 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | -0.010765 |
| 3 1 3 1 | 1 23 1 3 | 256 135 | 32775 | 0.014316 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | 32812 | 0.010694 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | 0.010441 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | 0.009981 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | -0.016026 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | -0.024664 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | 0.012091 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | 32822 | 0.015360 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | 33078 | -0.009200 |
| 3 1 3 1 | 1 15 1 4 | 256 183 | 32823 | -0.010565 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | -0.019894 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | 0.010570 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.024437 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | 0.013097 |
| 3 1 3 1 | 1 28 1 4 | 256 196 | 32836 | -0.012198 |
| 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.017549 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.032963 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.042891 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.022629 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.040826 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | 0.031492 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.021984 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | -0.012477 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.016191 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.015074 |
| 2 2 2 2 | 18 1 1 1 | 242 225 | 29386 | 0.011913 |
| 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.013138 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | 0.024850 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | -0.015396 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.022061 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | -0.015185 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | 0.012058 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | 0.009069 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | 32865 | -0.028442 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | 0.026410 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | -0.033810 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.017675 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.031306 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | 0.024103 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.016380 |
| 3 2 3 2 | 13 1 1 1 | 268 225 | 36003 | -0.009162 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.012125 |
| 3 2 3 2 | 17 1 1 1 | 272 225 | 37081 | -0.011346 |
| 3 2 3 2 | 18 1 1 1 | 273 225 | 37353 | 0.009450 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.026410 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | 33122 | -0.020954 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | 0.019031 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | -0.012117 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.016586 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | 34942 | -0.011180 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | -0.033810 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | 0.019031 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | 33380 | -0.008967 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | 0.017675 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | -0.012117 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | 0.031306 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | -0.016586 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.024103 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | 33129 | -0.011180 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | -0.016380 |
| 3 2 3 2 | 1 13 1 1 | 256 237 | 32877 | -0.009162 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | -0.012125 |
| 3 2 3 2 | 1 17 1 1 | 256 241 | 32881 | -0.011346 |
| 3 2 3 2 | 1 18 1 1 | 256 242 | 32882 | 0.009450 |
| 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.017549 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.032963 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.042891 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.022629 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | 0.040826 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.031492 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | -0.021984 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | -0.012477 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | -0.016191 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | -0.015074 |
| 3 3 3 3 | 18 1 1 1 | 273 256 | 37384 | 0.011913 |
| 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.013138 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | 0.024850 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | -0.015396 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | -0.022061 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | -0.015185 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.012058 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | 0.009069 |
| 1 2 2 1 | 29 1 1 3 | 153 63 | 52732 | -0.011770 |
| 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | 0.011770 |
| 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | 0.011770 |
| 1 3 3 1 | 29 1 1 3 | 169 63 | 74606 | 0.011770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.194939
Printed all double excitations greater than 0.008942
--------------------------
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 0.2507417553 6.8230302405
2 0.2881789694 7.8417486580
3 0.2933723359 7.9830673496
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.111167717974496
@@ 1 2 -107.073730503842157
@@ 1 3 -107.068537137326231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3512 %
Double Excitation Contribution (+/-): 0.4831 % / 1.1656 %
||T1||/||T2|| : 7.7235
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 | | 0.822136 |
| 1 1 | 2 4 | 170 | | -0.455502 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 4 3 | 175 113 | (+) 15338 | -0.005332 |
| 1 1 1 1 | 13 1 4 3 | 181 113 | (+) 16403 | -0.006446 |
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.006478 |
| 1 1 1 1 | 23 1 4 3 | 191 113 | (+) 18258 | -0.006753 |
| 1 1 1 1 | 30 1 4 3 | 198 113 | (-) 19616 | 0.005810 |
| 1 1 1 1 | 31 1 4 3 | 199 113 | (-) 19814 | 0.005294 |
| 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.007837 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.006798 |
| 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | -0.010907 |
| 1 1 1 1 | 2 13 4 3 | 170 125 | (-) 14490 | 0.005982 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.006650 |
| 1 1 1 1 | 1 23 4 3 | 169 135 | (-) 14331 | -0.010362 |
| 1 1 1 1 | 2 23 4 3 | 170 135 | (-) 14500 | 0.005742 |
| 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | -0.007467 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.008867 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.008307 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.009506 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | -0.014656 |
| 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | 0.007204 |
| 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | -0.022078 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.005567 |
| 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | 0.015012 |
| 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | -0.007959 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.018108 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.023496 |
| 1 1 1 1 | 26 1 4 4 | 194 169 | (-) 18890 | 0.005227 |
| 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | -0.011988 |
| 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | -0.005294 |
| 1 1 1 1 | 33 1 4 4 | 201 169 | (-) 20269 | -0.006603 |
| 1 1 1 1 | 8 2 4 4 | 176 170 | (-) 15570 | 0.008191 |
| 1 1 1 1 | 11 2 4 4 | 179 170 | (-) 16101 | 0.011985 |
| 1 1 1 1 | 14 2 4 4 | 182 170 | (-) 16641 | -0.008644 |
| 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | 0.010026 |
| 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | 0.013118 |
| 1 1 1 1 | 28 2 4 4 | 196 170 | (-) 19280 | 0.006757 |
| 1 1 1 1 | 18 6 4 4 | 186 174 | (-) 17379 | 0.005749 |
| 2 1 2 1 | 17 1 1 3 | 241 113 | (-) 29033 | 0.006099 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.008496 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.009745 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.011456 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.013310 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.018695 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.021879 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.010153 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.011822 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.018728 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.022644 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.013211 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.016075 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.009800 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.011554 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.005440 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.006257 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.007629 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.009608 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | -0.006018 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | -0.006654 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | (+) 29330 | 0.005994 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | 0.008060 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | 0.005332 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | -0.005991 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | -0.007401 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.009870 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.011957 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | -0.005596 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | -0.006761 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | -0.010263 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.012623 |
| 2 1 2 1 | 9 2 1 4 | 233 170 | (+) 27198 | -0.006904 |
| 2 1 2 1 | 9 2 1 4 | 233 170 | (-) 27198 | -0.008563 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | (+) 27431 | 0.005481 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | (-) 27431 | 0.006504 |
| 2 1 2 1 | 15 2 1 4 | 239 170 | (-) 28611 | 0.005478 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | -0.005315 |
| 3 1 3 1 | 17 1 1 3 | 272 113 | (-) 36969 | 0.006099 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.008496 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.009745 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.011456 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.013310 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.018695 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.021879 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.010153 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.011822 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.018728 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.022644 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.013211 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.016075 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.009800 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.011554 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.005440 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.006257 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.007629 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.009608 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | -0.006018 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | -0.006654 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | (+) 37297 | 0.005994 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | 0.008060 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | 0.005332 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | -0.005991 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | -0.007401 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.009870 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.011957 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | -0.005596 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | -0.006761 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | -0.010263 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.012623 |
| 3 1 3 1 | 9 2 1 4 | 264 170 | (+) 34886 | -0.006904 |
| 3 1 3 1 | 9 2 1 4 | 264 170 | (-) 34886 | -0.008563 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | (+) 35150 | 0.005481 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | (-) 35150 | 0.006504 |
| 3 1 3 1 | 15 2 1 4 | 270 170 | (-) 36485 | 0.005478 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | -0.005315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.198344
Printed all double excitations greater than 0.005136
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5346 %
Double Excitation Contribution (+/-): 0.5161 % / 0.9493 %
||T1||/||T2|| : 8.2000
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 | | 0.518118 |
| 2 2 | 2 1 | 226 | | -0.376472 |
| 2 2 | 3 1 | 227 | | 0.220582 |
| 3 3 | 1 1 | 256 | | 0.518118 |
| 3 3 | 2 1 | 257 | | -0.376472 |
| 3 3 | 3 1 | 258 | | 0.220582 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (+) 25325 | 0.004986 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.006387 |
| 2 1 2 1 | 1 23 1 3 | 225 135 | (-) 25335 | -0.006267 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.005072 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.004924 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.006676 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.007369 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.005225 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.005716 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.009658 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.011106 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.006805 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.007821 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.006231 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.007022 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | -0.005364 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.005856 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.007504 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.008894 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.005675 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.006614 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.009248 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.010885 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.007008 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.008105 |
| 2 1 2 1 | 1 28 1 4 | 225 196 | (-) 25396 | 0.005391 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (+) 32765 | 0.004986 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.006387 |
| 3 1 3 1 | 1 23 1 3 | 256 135 | (-) 32775 | -0.006267 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.005072 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.004924 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | -0.006676 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.007369 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.005225 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.005716 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.009658 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.011106 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.006805 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.007821 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.006231 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.007022 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | -0.005364 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.005856 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.007504 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.008894 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.005675 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.006614 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.009248 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.010885 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.007008 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.008105 |
| 3 1 3 1 | 1 28 1 4 | 256 196 | (-) 32836 | 0.005391 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.014410 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.007033 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.017051 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.013635 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.009455 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | -0.005438 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007138 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.006508 |
| 2 2 2 2 | 18 1 1 1 | 242 225 | (-) 29386 | 0.005256 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.008342 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.011888 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.009029 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.006854 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | 0.005467 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | 0.005467 |
| 2 2 2 2 | 9 3 1 1 | 233 227 | (-) 27255 | 0.005307 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.010982 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.011227 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.014231 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.011498 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.007498 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.005536 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.012264 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.013207 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.008940 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.010440 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.006104 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.007115 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | -0.005394 |
| 3 2 3 2 | 17 1 1 1 | 272 225 | (-) 37081 | -0.004902 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.011227 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.010958 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.011360 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.006617 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.007055 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.009380 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.009192 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.005800 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.006732 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.005178 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.014231 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.011498 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.011360 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.006617 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.009695 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | 0.005184 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | 0.005955 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.007498 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.005536 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.007055 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | 0.005184 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.012264 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.013207 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.009380 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.009192 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | 0.005955 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.008940 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.010440 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | -0.005800 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.006732 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.006104 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.007115 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.005178 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | 0.005394 |
| 3 2 3 2 | 1 17 1 1 | 256 241 | (-) 32881 | 0.004902 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.014410 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.007033 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.017051 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.013635 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.009455 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | -0.005438 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007138 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.006508 |
| 3 3 3 3 | 18 1 1 1 | 273 256 | (-) 37384 | 0.005256 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.008342 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.011888 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.009029 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.006854 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | 0.005467 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | 0.005467 |
| 3 3 3 3 | 9 3 1 1 | 264 258 | (-) 34974 | 0.005307 |
| 1 2 2 1 | 29 1 1 3 | 153 63 | (-) 52732 | -0.005187 |
| 4 2 3 1 | 9 1 1 3 | 189 63 | (-) 58870 | 0.005187 |
| 4 3 2 1 | 9 1 1 3 | 133 63 | (-) 69188 | 0.005187 |
| 1 3 3 1 | 29 1 1 3 | 169 63 | (-) 74606 | 0.005187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.198529
Printed all double excitations greater than 0.004842
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4533 %
Double Excitation Contribution (+/-): 0.3674 % / 1.1792 %
||T1||/||T2|| : 7.9785
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 | | -0.537694 |
| 2 2 | 2 1 | 226 | | 0.374235 |
| 2 2 | 3 1 | 227 | | -0.199257 |
| 3 3 | 1 1 | 256 | | 0.537694 |
| 3 3 | 2 1 | 257 | | -0.374235 |
| 3 3 | 3 1 | 258 | | 0.199257 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 3 | 225 119 | (-) 25319 | 0.005134 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | (+) 25325 | -0.005068 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.006748 |
| 2 1 2 1 | 1 23 1 3 | 225 135 | (-) 25335 | 0.006560 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | 0.005344 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.005095 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.006655 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.007785 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | 0.005889 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.009795 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.011657 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | -0.006481 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | 0.007929 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.006281 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.007363 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | 0.005107 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | -0.005957 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.007662 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.009297 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.005478 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.006665 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.009454 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.011360 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.006778 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.008147 |
| 2 1 2 1 | 1 28 1 4 | 225 196 | (-) 25396 | -0.005600 |
| 3 1 3 1 | 1 7 1 3 | 256 119 | (-) 32759 | -0.005134 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (+) 32765 | 0.005068 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.006748 |
| 3 1 3 1 | 1 23 1 3 | 256 135 | (-) 32775 | -0.006560 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.005344 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.005095 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | -0.006655 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.007785 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.005889 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.009795 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.011657 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.006481 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.007929 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.006281 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.007363 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | -0.005107 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.005957 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.007662 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.009297 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.005478 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.006665 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.009454 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.011360 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.006778 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.008147 |
| 3 1 3 1 | 1 28 1 4 | 256 196 | (-) 32836 | 0.005600 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.005142 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.015385 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.007472 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.017914 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.014246 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.009878 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.005671 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007435 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | 0.006779 |
| 2 2 2 2 | 18 1 1 1 | 242 225 | (-) 29386 | -0.005451 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.008687 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.012067 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.009063 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | -0.006895 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | -0.005479 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | -0.005169 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | 0.013069 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.013245 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.010648 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.016914 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.005063 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.008971 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.011771 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.015082 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.009070 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.011148 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | 0.006117 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.007735 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | 0.005677 |
| 3 2 3 2 | 17 1 1 1 | 272 225 | (-) 37081 | 0.005124 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.013245 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | 0.012592 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.005952 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.012995 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.008044 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.008002 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.011005 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | 0.005457 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | 0.007019 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | -0.005671 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.010648 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.016914 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.005952 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.012995 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | 0.010470 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | -0.005760 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | -0.006450 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.005063 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.008971 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.008044 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | -0.005760 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.011771 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.015082 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.008002 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.011005 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | -0.006450 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.009070 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.011148 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | -0.005457 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.007019 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.006117 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.007735 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.005671 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | 0.005677 |
| 3 2 3 2 | 1 17 1 1 | 256 241 | (-) 32881 | 0.005124 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.005142 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.015385 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.007472 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.017914 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.014246 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.009878 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | -0.005671 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007435 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.006779 |
| 3 3 3 3 | 18 1 1 1 | 273 256 | (-) 37384 | 0.005451 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.008687 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.012067 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.009063 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.006895 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | 0.005479 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | 0.005169 |
| 1 2 2 1 | 29 1 1 3 | 153 63 | (-) 52732 | 0.005390 |
| 4 2 3 1 | 9 1 1 3 | 189 63 | (-) 58870 | -0.005333 |
| 4 3 2 1 | 9 1 1 3 | 133 63 | (-) 69188 | 0.005333 |
| 1 3 3 1 | 29 1 1 3 | 169 63 | (-) 74606 | 0.005390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198447
Printed all double excitations greater than 0.004975
*******************************************************************************
--------------------------
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 0.2368089927 6.4439004854
2 0.3142643640 8.5515683523
3 0.3171635085 8.6304580873
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.125100480531870
@@ 2 2 -107.047645109256848
@@ 2 3 -107.044745964753858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0553 %
Double Excitation Contribution : 4.9447 %
||T1||/||T2|| : 4.3845
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 | | 0.826088 |
| 1 2 | 2 1 | 126 | | -0.440815 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.056018 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.057693 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.044916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.194993
Printed all double excitations greater than 0.044474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2697 %
Double Excitation Contribution : 4.7303 %
||T1||/||T2|| : 4.4878
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 | | 0.751332 |
| 2 1 | 2 4 | 95 | | -0.521471 |
| 2 1 | 3 4 | 96 | | 0.248538 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 36 4 2 | 94 92 | 17930 | 0.010483 |
| 2 1 1 1 | 2 36 4 2 | 95 92 | 17931 | 0.009611 |
| 2 1 1 1 | 30 25 2 3 | 61 137 | 26717 | 0.014580 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | 26718 | 0.012232 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | 26723 | 0.020119 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | 26724 | -0.011575 |
| 2 1 1 1 | 15 25 3 3 | 77 137 | 26733 | 0.018703 |
| 2 1 1 1 | 23 25 3 3 | 85 137 | 26741 | 0.013610 |
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.010513 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.018066 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | 26772 | 0.017902 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.017204 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | 26774 | -0.026746 |
| 2 1 1 1 | 26 25 4 3 | 119 137 | 26775 | 0.013379 |
| 2 1 1 1 | 28 25 4 3 | 121 137 | 26777 | -0.041397 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.010399 |
| 2 1 1 1 | 31 25 4 3 | 124 137 | 26780 | 0.025730 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | 26854 | -0.017941 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | 26855 | 0.023778 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.040221 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.020171 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | 0.040720 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | 26862 | 0.030389 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | 26863 | -0.020415 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | 26866 | -0.010995 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | 26868 | -0.016711 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | 26870 | -0.012433 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | 26871 | 0.014267 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.013812 |
| 2 1 1 1 | 10 27 1 3 | 10 139 | 27058 | -0.012957 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.010205 |
| 2 1 1 1 | 12 27 1 3 | 12 139 | 27060 | 0.020250 |
| 2 1 1 1 | 13 27 1 3 | 13 139 | 27061 | -0.010795 |
| 2 1 1 1 | 15 27 1 3 | 15 139 | 27063 | 0.028517 |
| 2 1 1 1 | 18 27 1 3 | 18 139 | 27066 | -0.020253 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | 27068 | 0.023198 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | 27070 | 0.029895 |
| 2 1 1 1 | 1 27 2 3 | 32 139 | 27080 | 0.015130 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | 27109 | 0.015643 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | 27110 | -0.019723 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | 27111 | 0.028843 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | 27112 | -0.016816 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | 27115 | -0.029530 |
| 2 1 1 1 | 7 27 3 3 | 69 139 | 27117 | -0.019044 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | 27118 | 0.015061 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | 27123 | 0.012648 |
| 2 1 1 1 | 16 27 3 3 | 78 139 | 27126 | -0.010089 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | 27140 | 0.012416 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | 27141 | -0.017112 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | 27142 | 0.027206 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | 27143 | -0.015428 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | 27146 | -0.028413 |
| 2 1 1 1 | 7 27 4 3 | 100 139 | 27148 | -0.018939 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | 27149 | 0.014554 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | 27154 | 0.012228 |
| 2 1 1 1 | 16 27 4 3 | 109 139 | 27157 | -0.009961 |
| 2 1 1 1 | 12 28 4 3 | 105 140 | 27349 | -0.013406 |
| 2 1 1 1 | 17 28 4 3 | 110 140 | 27354 | -0.009883 |
| 2 1 1 1 | 19 28 4 3 | 112 140 | 27356 | -0.012884 |
| 2 1 1 1 | 2 30 1 3 | 2 142 | 27638 | -0.009725 |
| 2 1 1 1 | 4 30 1 3 | 4 142 | 27640 | 0.009047 |
| 2 1 1 1 | 6 30 1 3 | 6 142 | 27642 | 0.011468 |
| 2 1 1 1 | 16 30 2 3 | 47 142 | 27683 | 0.009713 |
| 2 1 1 1 | 20 30 2 3 | 51 142 | 27687 | -0.010669 |
| 2 1 1 1 | 20 30 3 3 | 82 142 | 27718 | -0.009903 |
| 1 1 2 1 | 13 36 1 2 | 137 92 | 17973 | 0.010979 |
| 1 1 2 1 | 14 36 1 2 | 138 92 | 17974 | 0.008995 |
| 1 1 2 1 | 19 36 1 2 | 143 92 | 17979 | 0.009144 |
| 1 1 2 1 | 44 36 1 2 | 168 92 | 18004 | 0.010956 |
| 1 1 2 1 | 45 36 1 2 | 169 92 | 18005 | 0.008983 |
| 1 1 2 1 | 50 36 1 2 | 174 92 | 18010 | 0.009126 |
| 1 1 2 1 | 1 25 1 3 | 125 137 | 26781 | -0.015997 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | 26782 | -0.032606 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | 26784 | -0.042090 |
| 1 1 2 1 | 12 25 1 3 | 136 137 | 26792 | 0.010003 |
| 1 1 2 1 | 14 25 1 3 | 138 137 | 26794 | -0.021127 |
| 1 1 2 1 | 16 25 1 3 | 140 137 | 26796 | -0.009980 |
| 1 1 2 1 | 19 25 1 3 | 143 137 | 26799 | -0.011746 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | 26823 | -0.020386 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | 26824 | 0.025741 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.041628 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | 0.021133 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | 0.041634 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | 26831 | 0.030626 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | 26832 | -0.020769 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | 26835 | -0.011144 |
| 1 1 2 1 | 27 26 1 3 | 151 138 | 27003 | -0.009929 |
| 1 1 2 1 | 28 26 1 3 | 152 138 | 27004 | -0.008707 |
| 1 1 2 1 | 33 26 1 3 | 157 138 | 27009 | -0.013642 |
| 1 1 2 1 | 43 26 1 3 | 167 138 | 27019 | -0.012858 |
| 1 1 2 1 | 51 26 1 3 | 175 138 | 27027 | -0.009234 |
| 1 1 2 1 | 27 28 1 3 | 151 140 | 27395 | -0.011248 |
| 1 1 2 1 | 28 28 1 3 | 152 140 | 27396 | 0.011517 |
| 1 1 2 1 | 29 28 1 3 | 153 140 | 27397 | -0.015272 |
| 1 1 2 1 | 33 28 1 3 | 157 140 | 27401 | 0.014378 |
| 1 1 2 1 | 35 28 1 3 | 159 140 | 27403 | 0.009590 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | 26837 | -0.017010 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | 26839 | -0.012494 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | 26840 | 0.014376 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | 27428 | -0.012487 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | 27432 | 0.012701 |
| 4 1 3 1 | 10 28 1 3 | 190 140 | 27434 | 0.009118 |
| 4 1 3 1 | 12 29 1 3 | 192 141 | 27632 | 0.008975 |
| 4 1 3 1 | 15 29 1 3 | 195 141 | 27635 | 0.010108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.195212
Printed all double excitations greater than 0.008700
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1921 %
Double Excitation Contribution : 4.8079 %
||T1||/||T2|| : 4.4496
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 | | -0.226169 |
| 1 2 | 2 1 | 126 | | -0.336174 |
| 1 2 | 3 1 | 127 | | -0.748978 |
| 1 2 | 4 1 | 128 | | -0.320875 |
| 1 2 | 7 1 | 131 | | 0.295619 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 18 1 4 | 3 186 | 36263 | 0.051283 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | 36267 | -0.051349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.195133
Printed all double excitations greater than 0.043854
*******************************************************************************
--------------------------
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 0.2344605021 6.3799948044
2 0.3118454197 8.4857455304
3 0.3134048828 8.5281806782
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.127448971169017
@@ 2 2 -107.050064053525318
@@ 2 3 -107.048504590492129
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3537 %
Double Excitation Contribution (+/-): 0.4235 % / 1.2228 %
||T1||/||T2|| : 7.7294
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 | | 0.826306 |
| 1 2 | 2 1 | 126 | | -0.456122 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.027356 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.028526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.198347
Printed all double excitations greater than 0.025661
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4135 %
Double Excitation Contribution (+/-): 0.4280 % / 1.1585 %
||T1||/||T2|| : 7.8760
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 | | 0.732193 |
| 2 1 | 2 4 | 95 | | -0.526875 |
| 2 1 | 3 4 | 96 | | 0.258973 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 36 4 2 | 94 92 | (-) 17930 | -0.005054 |
| 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.007116 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.005977 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | (+) 26723 | 0.005838 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.009807 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.005641 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.005655 |
| 2 1 1 1 | 15 25 3 3 | 77 137 | (+) 26733 | 0.005963 |
| 2 1 1 1 | 15 25 3 3 | 77 137 | (-) 26733 | -0.009118 |
| 2 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.006632 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.008386 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.008524 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.008498 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.012761 |
| 2 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | -0.006385 |
| 2 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | 0.020049 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.005099 |
| 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | -0.012456 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.007647 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.008786 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.010115 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.011645 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.016912 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.019663 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.008531 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.009883 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.016502 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.019900 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.012351 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.014816 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.008450 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.009975 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.005371 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.006471 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.008162 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.005542 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.006064 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.005141 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.006953 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.006000 |
| 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.006062 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.005525 |
| 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | -0.009528 |
| 2 1 1 1 | 13 27 1 3 | 13 139 | (-) 27061 | 0.005077 |
| 2 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.014075 |
| 2 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | 0.009919 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.011604 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.015040 |
| 2 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | -0.007698 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.005087 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.008059 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.008842 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.013524 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.007822 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.011573 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.014549 |
| 2 1 1 1 | 7 27 3 3 | 69 139 | (+) 27117 | -0.007831 |
| 2 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | 0.009553 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.006271 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.007459 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (+) 27123 | 0.005259 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.006310 |
| 2 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | 0.005056 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.005441 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.006329 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.007530 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.008720 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.011769 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.013847 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.006842 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.007854 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.011975 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.014444 |
| 2 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | -0.007795 |
| 2 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | 0.009615 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.006300 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.007396 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | 0.005038 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.006208 |
| 2 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | 0.005048 |
| 2 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | 0.006775 |
| 2 1 1 1 | 17 28 4 3 | 110 140 | (-) 27354 | 0.005206 |
| 2 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.006843 |
| 2 1 1 1 | 6 30 1 3 | 6 142 | (-) 27642 | -0.005865 |
| 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.005359 |
| 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.005370 |
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.005208 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | 0.005245 |
| 1 1 2 1 | 13 36 1 2 | 137 92 | (-) 17973 | -0.005369 |
| 1 1 2 1 | 44 36 1 2 | 168 92 | (-) 18004 | -0.005358 |
| 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | 0.007807 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.015877 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.020527 |
| 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.010340 |
| 1 1 2 1 | 19 25 1 3 | 143 137 | (-) 26799 | 0.005745 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.007915 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.011130 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.014696 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.019543 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.006665 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.009771 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | 0.016201 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | -0.020017 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | 0.012491 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | -0.014852 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.008420 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.010009 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.005379 |
| 1 1 2 1 | 27 26 1 3 | 151 138 | (-) 27003 | 0.005042 |
| 1 1 2 1 | 33 26 1 3 | 157 138 | (-) 27009 | 0.006905 |
| 1 1 2 1 | 43 26 1 3 | 167 138 | (-) 27019 | 0.006508 |
| 1 1 2 1 | 29 28 1 3 | 153 140 | (-) 27397 | 0.006103 |
| 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.006821 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | -0.006553 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | 0.008230 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | (+) 26839 | -0.005639 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | 0.006062 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | (+) 26840 | 0.005214 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | (-) 26840 | -0.006962 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | (+) 27428 | -0.005404 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | 0.006673 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | 0.005434 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.006755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.005038
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4092 %
Double Excitation Contribution (+/-): 0.4051 % / 1.1856 %
||T1||/||T2|| : 7.8653
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 | | -0.257892 |
| 1 2 | 2 1 | 126 | | -0.320911 |
| 1 2 | 3 1 | 127 | | -0.723038 |
| 1 2 | 4 1 | 128 | | -0.334422 |
| 1 2 | 7 1 | 131 | | 0.323747 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | 0.005306 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.009212 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.009170 |
| 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | 0.006789 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | 0.006734 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.006943 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.006184 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.006928 |
| 2 1 1 1 | 25 15 2 4 | 56 183 | (-) 35728 | 0.005077 |
| 2 1 1 1 | 30 16 2 4 | 61 184 | (-) 35929 | -0.007172 |
| 2 1 1 1 | 4 16 3 4 | 66 184 | (-) 35934 | -0.005269 |
| 2 1 1 1 | 6 16 3 4 | 68 184 | (-) 35936 | -0.006468 |
| 2 1 1 1 | 15 16 4 4 | 108 184 | (-) 35976 | 0.005937 |
| 2 1 1 1 | 16 16 4 4 | 109 184 | (-) 35977 | -0.010116 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.010525 |
| 2 1 1 1 | 22 16 4 4 | 115 184 | (-) 35983 | 0.009109 |
| 2 1 1 1 | 23 16 4 4 | 116 184 | (-) 35984 | -0.005695 |
| 2 1 1 1 | 29 17 3 4 | 91 185 | (-) 36155 | 0.006779 |
| 2 1 1 1 | 30 17 3 4 | 92 185 | (-) 36156 | 0.005938 |
| 2 1 1 1 | 4 17 4 4 | 97 185 | (-) 36161 | 0.009131 |
| 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | -0.006578 |
| 2 1 1 1 | 14 17 4 4 | 107 185 | (-) 36171 | 0.008910 |
| 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.010261 |
| 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.013789 |
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.023965 |
| 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.011873 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | 0.024464 |
| 2 1 1 1 | 9 18 1 4 | 9 186 | (-) 36269 | 0.020127 |
| 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | -0.013243 |
| 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | -0.007564 |
| 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | -0.009522 |
| 2 1 1 1 | 17 18 1 4 | 17 186 | (-) 36277 | -0.009630 |
| 2 1 1 1 | 18 18 1 4 | 18 186 | (-) 36278 | 0.007159 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | 0.007296 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | -0.008587 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.009587 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.011149 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | 0.016429 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | -0.019626 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.007775 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.009235 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | -0.015805 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | 0.019172 |
| 2 1 1 1 | 9 18 2 4 | 40 186 | (+) 36300 | -0.013208 |
| 2 1 1 1 | 9 18 2 4 | 40 186 | (-) 36300 | 0.015892 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | 0.008037 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | -0.009997 |
| 2 1 1 1 | 13 18 2 4 | 44 186 | (-) 36304 | -0.005602 |
| 2 1 1 1 | 15 18 2 4 | 46 186 | (+) 36306 | 0.005729 |
| 2 1 1 1 | 15 18 2 4 | 46 186 | (-) 36306 | -0.007163 |
| 2 1 1 1 | 17 18 2 4 | 48 186 | (+) 36308 | 0.006040 |
| 2 1 1 1 | 17 18 2 4 | 48 186 | (-) 36308 | -0.007376 |
| 2 1 1 1 | 18 18 2 4 | 49 186 | (-) 36309 | 0.005705 |
| 2 1 1 1 | 6 19 2 4 | 37 187 | (+) 36493 | 0.006730 |
| 2 1 1 1 | 14 19 2 4 | 45 187 | (-) 36501 | -0.007035 |
| 2 1 1 1 | 19 19 2 4 | 50 187 | (-) 36506 | -0.005717 |
| 2 1 1 1 | 21 19 2 4 | 52 187 | (-) 36508 | -0.007092 |
| 2 1 1 1 | 30 19 3 4 | 92 187 | (-) 36548 | 0.006653 |
| 2 1 1 1 | 31 19 3 4 | 93 187 | (-) 36549 | -0.010151 |
| 2 1 1 1 | 1 19 4 4 | 94 187 | (-) 36550 | 0.006014 |
| 2 1 1 1 | 4 19 4 4 | 97 187 | (-) 36553 | 0.011162 |
| 2 1 1 1 | 6 19 4 4 | 99 187 | (-) 36555 | 0.008343 |
| 2 1 1 1 | 7 19 4 4 | 100 187 | (-) 36556 | -0.006176 |
| 2 1 1 1 | 30 19 4 4 | 123 187 | (-) 36579 | 0.005442 |
| 2 1 1 1 | 31 19 4 4 | 124 187 | (+) 36580 | 0.006422 |
| 2 1 1 1 | 31 19 4 4 | 124 187 | (-) 36580 | -0.008988 |
| 2 1 1 1 | 21 22 1 4 | 21 190 | (+) 37065 | 0.005484 |
| 2 1 1 1 | 26 23 4 4 | 119 191 | (-) 37359 | 0.007118 |
| 2 1 1 1 | 31 23 4 4 | 124 191 | (-) 37364 | 0.005129 |
| 2 1 1 1 | 2 24 1 4 | 2 192 | (+) 37438 | -0.005328 |
| 2 1 1 1 | 2 24 1 4 | 2 192 | (-) 37438 | 0.008410 |
| 2 1 1 1 | 6 24 1 4 | 6 192 | (+) 37442 | 0.005736 |
| 2 1 1 1 | 6 24 1 4 | 6 192 | (-) 37442 | -0.008082 |
| 2 1 1 1 | 8 24 1 4 | 8 192 | (+) 37444 | 0.006058 |
| 2 1 1 1 | 8 24 1 4 | 8 192 | (-) 37444 | -0.007824 |
| 2 1 1 1 | 5 25 1 4 | 5 193 | (+) 37637 | -0.008666 |
| 2 1 1 1 | 16 29 3 4 | 78 197 | (+) 38494 | -0.005790 |
| 2 1 1 1 | 17 29 3 4 | 79 197 | (+) 38495 | -0.013285 |
| 2 1 1 1 | 18 29 3 4 | 80 197 | (+) 38496 | -0.005622 |
| 2 1 1 1 | 21 29 3 4 | 83 197 | (+) 38499 | 0.005053 |
| 2 1 1 1 | 7 32 1 4 | 7 200 | (+) 39011 | 0.006808 |
| 2 1 1 1 | 16 35 2 4 | 47 203 | (+) 39639 | -0.006302 |
| 2 1 1 1 | 27 39 4 4 | 120 207 | (+) 40496 | -0.005244 |
| 2 1 1 1 | 28 39 4 4 | 121 207 | (+) 40497 | -0.012452 |
| 2 1 1 1 | 29 39 4 4 | 122 207 | (+) 40498 | -0.005830 |
| 2 1 1 1 | 30 46 4 4 | 123 214 | (+) 41871 | 0.006188 |
| 2 1 1 1 | 10 54 2 4 | 41 222 | (+) 43357 | -0.006014 |
| 2 1 1 1 | 13 55 3 4 | 75 223 | (-) 43587 | 0.007190 |
| 1 1 2 1 | 1 48 1 3 | 125 160 | (-) 31289 | -0.005206 |
| 1 1 2 1 | 43 14 1 4 | 167 182 | (-) 35643 | -0.005527 |
| 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | -0.005696 |
| 1 1 2 1 | 16 16 1 4 | 140 184 | (+) 36008 | 0.006606 |
| 1 1 2 1 | 16 16 1 4 | 140 184 | (-) 36008 | -0.008782 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | (+) 36012 | -0.006602 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | (-) 36012 | 0.008495 |
| 1 1 2 1 | 22 16 1 4 | 146 184 | (+) 36014 | -0.006049 |
| 1 1 2 1 | 22 16 1 4 | 146 184 | (-) 36014 | 0.007369 |
| 1 1 2 1 | 20 17 1 4 | 144 185 | (-) 36208 | 0.006948 |
| 1 1 2 1 | 22 17 1 4 | 146 185 | (-) 36210 | 0.006637 |
| 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | 0.007089 |
| 1 1 2 1 | 24 17 1 4 | 148 185 | (-) 36212 | -0.009896 |
| 1 1 2 1 | 27 17 1 4 | 151 185 | (-) 36215 | -0.015920 |
| 1 1 2 1 | 30 17 1 4 | 154 185 | (-) 36218 | 0.008921 |
| 1 1 2 1 | 31 17 1 4 | 155 185 | (-) 36219 | -0.007673 |
| 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | -0.012436 |
| 1 1 2 1 | 34 17 1 4 | 158 185 | (-) 36222 | -0.015069 |
| 1 1 2 1 | 44 17 1 4 | 168 185 | (-) 36232 | -0.007345 |
| 1 1 2 1 | 46 17 1 4 | 170 185 | (-) 36234 | -0.005839 |
| 1 1 2 1 | 4 19 1 4 | 128 187 | (+) 36584 | -0.007133 |
| 1 1 2 1 | 4 19 1 4 | 128 187 | (-) 36584 | 0.009254 |
| 1 1 2 1 | 6 19 1 4 | 130 187 | (+) 36586 | -0.005045 |
| 1 1 2 1 | 6 19 1 4 | 130 187 | (-) 36586 | 0.006530 |
| 1 1 2 1 | 2 23 1 4 | 126 191 | (-) 37366 | 0.006251 |
| 1 1 2 1 | 42 23 1 4 | 166 191 | (-) 37406 | -0.005360 |
| 1 1 2 1 | 43 23 1 4 | 167 191 | (-) 37407 | 0.008927 |
| 1 1 2 1 | 47 23 1 4 | 171 191 | (-) 37411 | -0.009712 |
| 1 1 2 1 | 49 23 1 4 | 173 191 | (-) 37413 | -0.009089 |
| 1 1 2 1 | 50 23 1 4 | 174 191 | (-) 37414 | 0.005349 |
| 1 1 2 1 | 29 33 1 4 | 153 201 | (+) 39353 | 0.007499 |
| 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | -0.010159 |
| 2 2 1 2 | 8 12 4 1 | 101 236 | (-) 46161 | 0.005165 |
| 1 3 2 3 | 55 20 1 1 | 179 275 | (-) 53883 | -0.007190 |
| 1 3 2 3 | 39 23 1 1 | 163 278 | (-) 54455 | 0.005165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.198403
Printed all double excitations greater than 0.005045
*******************************************************************************
--------------------------
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 0.2368089927 6.4439004854
2 0.3142643640 8.5515683523
3 0.3171635085 8.6304580873
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.125100480531898
@@ 3 2 -107.047645109256848
@@ 3 3 -107.044745964753886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0553 %
Double Excitation Contribution : 4.9447 %
||T1||/||T2|| : 4.3845
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 | | 0.826088 |
| 1 3 | 2 1 | 142 | | -0.440815 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.044916 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.056018 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.057693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.194993
Printed all double excitations greater than 0.044474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2697 %
Double Excitation Contribution : 4.7303 %
||T1||/||T2|| : 4.4878
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 | | 0.751332 |
| 3 1 | 2 4 | 95 | | -0.521471 |
| 3 1 | 3 4 | 96 | | 0.248538 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 36 4 2 | 94 92 | 17930 | 0.010483 |
| 3 1 1 1 | 2 36 4 2 | 95 92 | 17931 | 0.009611 |
| 3 1 1 1 | 30 25 2 3 | 61 137 | 26717 | 0.014580 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | 26718 | 0.012232 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | 26723 | 0.020119 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | 26724 | -0.011575 |
| 3 1 1 1 | 15 25 3 3 | 77 137 | 26733 | 0.018703 |
| 3 1 1 1 | 23 25 3 3 | 85 137 | 26741 | 0.013610 |
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.010513 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.018066 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | 26772 | 0.017902 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.017204 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | 26774 | -0.026746 |
| 3 1 1 1 | 26 25 4 3 | 119 137 | 26775 | 0.013379 |
| 3 1 1 1 | 28 25 4 3 | 121 137 | 26777 | -0.041397 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.010399 |
| 3 1 1 1 | 31 25 4 3 | 124 137 | 26780 | 0.025730 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | 26854 | -0.020386 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | 26855 | 0.025741 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.041628 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.021133 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | 0.041634 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | 26862 | 0.030626 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | 26863 | -0.020769 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | 26866 | -0.011144 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | 26868 | -0.017010 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | 26870 | -0.012494 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | 26871 | 0.014376 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.013812 |
| 3 1 1 1 | 10 27 1 3 | 10 139 | 27058 | -0.012957 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.010205 |
| 3 1 1 1 | 12 27 1 3 | 12 139 | 27060 | 0.020250 |
| 3 1 1 1 | 13 27 1 3 | 13 139 | 27061 | -0.010795 |
| 3 1 1 1 | 15 27 1 3 | 15 139 | 27063 | 0.028517 |
| 3 1 1 1 | 18 27 1 3 | 18 139 | 27066 | -0.020253 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | 27068 | 0.023198 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | 27070 | 0.029895 |
| 3 1 1 1 | 1 27 2 3 | 32 139 | 27080 | 0.015130 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | 27109 | 0.012416 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | 27110 | -0.017112 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | 27111 | 0.027206 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | 27112 | -0.015428 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | 27115 | -0.028413 |
| 3 1 1 1 | 7 27 3 3 | 69 139 | 27117 | -0.018939 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | 27118 | 0.014554 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | 27123 | 0.012228 |
| 3 1 1 1 | 16 27 3 3 | 78 139 | 27126 | -0.009961 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | 27140 | 0.015643 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | 27141 | -0.019723 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | 27142 | 0.028843 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | 27143 | -0.016816 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | 27146 | -0.029530 |
| 3 1 1 1 | 7 27 4 3 | 100 139 | 27148 | -0.019044 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | 27149 | 0.015061 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | 27154 | 0.012648 |
| 3 1 1 1 | 16 27 4 3 | 109 139 | 27157 | -0.010089 |
| 3 1 1 1 | 12 28 4 3 | 105 140 | 27349 | -0.013406 |
| 3 1 1 1 | 17 28 4 3 | 110 140 | 27354 | -0.009883 |
| 3 1 1 1 | 19 28 4 3 | 112 140 | 27356 | -0.012884 |
| 3 1 1 1 | 2 30 1 3 | 2 142 | 27638 | -0.009725 |
| 3 1 1 1 | 4 30 1 3 | 4 142 | 27640 | 0.009047 |
| 3 1 1 1 | 6 30 1 3 | 6 142 | 27642 | 0.011468 |
| 3 1 1 1 | 20 30 2 3 | 51 142 | 27687 | -0.009903 |
| 3 1 1 1 | 16 30 3 3 | 78 142 | 27714 | 0.009713 |
| 3 1 1 1 | 20 30 3 3 | 82 142 | 27718 | -0.010669 |
| 4 1 2 1 | 13 36 1 2 | 137 92 | 17973 | 0.010956 |
| 4 1 2 1 | 14 36 1 2 | 138 92 | 17974 | 0.008983 |
| 4 1 2 1 | 1 25 1 3 | 125 137 | 26781 | -0.015997 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | 26782 | -0.032606 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | 26784 | -0.042090 |
| 4 1 2 1 | 12 25 1 3 | 136 137 | 26792 | 0.010003 |
| 4 1 2 1 | 14 25 1 3 | 138 137 | 26794 | -0.021127 |
| 4 1 2 1 | 16 25 1 3 | 140 137 | 26796 | -0.009980 |
| 1 1 3 1 | 3 36 1 2 | 143 92 | 17979 | 0.009126 |
| 1 1 3 1 | 28 36 1 2 | 168 92 | 18004 | 0.010979 |
| 1 1 3 1 | 29 36 1 2 | 169 92 | 18005 | 0.008995 |
| 1 1 3 1 | 34 36 1 2 | 174 92 | 18010 | 0.009144 |
| 1 1 3 1 | 3 25 1 3 | 143 137 | 26799 | -0.011746 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | 26823 | -0.017941 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | 26824 | 0.023778 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.040221 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | 26826 | 0.020171 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | 0.040720 |
| 1 1 3 1 | 35 25 1 3 | 175 137 | 26831 | 0.030389 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | 26832 | -0.020415 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | 26835 | -0.010995 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | 26837 | -0.016711 |
| 1 1 3 1 | 43 25 1 3 | 183 137 | 26839 | -0.012433 |
| 1 1 3 1 | 44 25 1 3 | 184 137 | 26840 | 0.014267 |
| 1 1 3 1 | 11 26 1 3 | 151 138 | 27003 | -0.009929 |
| 1 1 3 1 | 12 26 1 3 | 152 138 | 27004 | -0.008707 |
| 1 1 3 1 | 17 26 1 3 | 157 138 | 27009 | -0.013642 |
| 1 1 3 1 | 27 26 1 3 | 167 138 | 27019 | -0.012858 |
| 1 1 3 1 | 35 26 1 3 | 175 138 | 27027 | -0.009234 |
| 1 1 3 1 | 13 28 1 3 | 153 140 | 27397 | -0.012487 |
| 1 1 3 1 | 17 28 1 3 | 157 140 | 27401 | 0.012701 |
| 1 1 3 1 | 19 28 1 3 | 159 140 | 27403 | 0.009118 |
| 1 1 3 1 | 42 28 1 3 | 182 140 | 27426 | -0.011248 |
| 1 1 3 1 | 43 28 1 3 | 183 140 | 27427 | 0.011517 |
| 1 1 3 1 | 44 28 1 3 | 184 140 | 27428 | -0.015272 |
| 1 1 3 1 | 48 28 1 3 | 188 140 | 27432 | 0.014378 |
| 1 1 3 1 | 50 28 1 3 | 190 140 | 27434 | 0.009590 |
| 1 1 3 1 | 52 29 1 3 | 192 141 | 27632 | 0.008975 |
| 1 1 3 1 | 55 29 1 3 | 195 141 | 27635 | 0.010108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.195212
Printed all double excitations greater than 0.008700
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1921 %
Double Excitation Contribution : 4.8079 %
||T1||/||T2|| : 4.4496
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 | | -0.226169 |
| 1 3 | 2 1 | 142 | | -0.336174 |
| 1 3 | 3 1 | 143 | | -0.748978 |
| 1 3 | 4 1 | 144 | | -0.320875 |
| 1 3 | 7 1 | 147 | | 0.295619 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 41 4 4 | 102 209 | 40870 | 0.051283 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | 40874 | -0.051349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.195133
Printed all double excitations greater than 0.043854
*******************************************************************************
--------------------------
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 0.2344605021 6.3799948044
2 0.3118454197 8.4857455304
3 0.3134048828 8.5281806782
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.127448971169059
@@ 3 2 -107.050064053525318
@@ 3 3 -107.048504590492158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3537 %
Double Excitation Contribution (+/-): 0.4235 % / 1.2228 %
||T1||/||T2|| : 7.7294
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 | | 0.826306 |
| 1 3 | 2 1 | 142 | | -0.456122 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.027356 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.028526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.198347
Printed all double excitations greater than 0.025661
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4135 %
Double Excitation Contribution (+/-): 0.4280 % / 1.1585 %
||T1||/||T2|| : 7.8760
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 | | 0.732193 |
| 3 1 | 2 4 | 95 | | -0.526875 |
| 3 1 | 3 4 | 96 | | 0.258973 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 36 4 2 | 94 92 | (-) 17930 | -0.005054 |
| 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.007116 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.005977 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | (+) 26723 | 0.005838 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.009807 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.005641 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.005655 |
| 3 1 1 1 | 15 25 3 3 | 77 137 | (+) 26733 | 0.005963 |
| 3 1 1 1 | 15 25 3 3 | 77 137 | (-) 26733 | -0.009118 |
| 3 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.006632 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.008386 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.008524 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.008498 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.012761 |
| 3 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | -0.006385 |
| 3 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | 0.020049 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.005099 |
| 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | -0.012456 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.007915 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.011130 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.014696 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.019543 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.006665 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.009771 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.016201 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.020017 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.012491 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.014852 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.008420 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.010009 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.005379 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.006553 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.008230 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.005639 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.006062 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.005214 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.006962 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.006000 |
| 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.006062 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.005525 |
| 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | -0.009528 |
| 3 1 1 1 | 13 27 1 3 | 13 139 | (-) 27061 | 0.005077 |
| 3 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.014075 |
| 3 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | 0.009919 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.011604 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.015040 |
| 3 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | -0.007698 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.006329 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.008720 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.013847 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.007854 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.014444 |
| 3 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | 0.009615 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.007396 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.006208 |
| 3 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | 0.005048 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.005087 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.008059 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.008842 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.013524 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.007822 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.011573 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.014549 |
| 3 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | -0.007831 |
| 3 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | 0.009553 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.006271 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.007459 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | 0.005259 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.006310 |
| 3 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | 0.005056 |
| 3 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | 0.006775 |
| 3 1 1 1 | 17 28 4 3 | 110 140 | (-) 27354 | 0.005206 |
| 3 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.006843 |
| 3 1 1 1 | 6 30 1 3 | 6 142 | (-) 27642 | -0.005865 |
| 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.005370 |
| 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.005359 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.005208 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | 0.005245 |
| 4 1 2 1 | 13 36 1 2 | 137 92 | (-) 17973 | -0.005358 |
| 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | 0.007807 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.015877 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.020527 |
| 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.010340 |
| 1 1 3 1 | 28 36 1 2 | 168 92 | (-) 18004 | -0.005369 |
| 1 1 3 1 | 3 25 1 3 | 143 137 | (-) 26799 | 0.005745 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.008786 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.011645 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.019663 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.009883 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | -0.019900 |
| 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | -0.014816 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.009975 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.005371 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | 0.008162 |
| 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | 0.006064 |
| 1 1 3 1 | 44 25 1 3 | 184 137 | (-) 26840 | -0.006953 |
| 1 1 3 1 | 11 26 1 3 | 151 138 | (-) 27003 | 0.005042 |
| 1 1 3 1 | 17 26 1 3 | 157 138 | (-) 27009 | 0.006905 |
| 1 1 3 1 | 27 26 1 3 | 167 138 | (-) 27019 | 0.006508 |
| 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | 0.006673 |
| 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.006755 |
| 1 1 3 1 | 44 28 1 3 | 184 140 | (-) 27428 | 0.006103 |
| 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.006821 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.007647 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.010115 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.016912 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.008531 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | -0.016502 |
| 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | -0.012351 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.008450 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | 0.006471 |
| 4 2 1 1 | 6 8 4 4 | 54 101 | (+) 68710 | 0.005542 |
| 4 2 1 1 | 7 8 4 4 | 55 101 | (+) 68711 | -0.005141 |
| 4 2 1 1 | 6 11 4 4 | 54 104 | (+) 69088 | 0.005404 |
| 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | -0.005434 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.005441 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.007530 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.011769 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.006842 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.011975 |
| 2 2 3 1 | 21 9 1 4 | 116 102 | (+) 68898 | 0.007795 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.006300 |
| 2 2 3 1 | 27 9 1 4 | 122 102 | (+) 68904 | -0.005038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.005038
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4092 %
Double Excitation Contribution (+/-): 0.4051 % / 1.1856 %
||T1||/||T2|| : 7.8653
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 | | -0.257892 |
| 1 3 | 2 1 | 142 | | -0.320911 |
| 1 3 | 3 1 | 143 | | -0.723038 |
| 1 3 | 4 1 | 144 | | -0.334422 |
| 1 3 | 7 1 | 147 | | 0.323747 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 26 2 4 | 39 194 | (-) 37867 | -0.007190 |
| 3 1 1 1 | 23 29 1 4 | 23 197 | (-) 38439 | 0.005165 |
| 3 1 1 1 | 8 38 2 4 | 39 206 | (-) 40219 | -0.005527 |
| 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | -0.005696 |
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.006943 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.006928 |
| 3 1 1 1 | 31 38 3 4 | 93 206 | (-) 40273 | 0.005077 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | 0.005306 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.009212 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.009170 |
| 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | 0.006789 |
| 3 1 1 1 | 11 40 1 4 | 11 208 | (-) 40583 | 0.005937 |
| 3 1 1 1 | 12 40 1 4 | 12 208 | (-) 40584 | -0.010116 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.010525 |
| 3 1 1 1 | 18 40 1 4 | 18 208 | (-) 40590 | 0.009109 |
| 3 1 1 1 | 19 40 1 4 | 19 208 | (-) 40591 | -0.005695 |
| 3 1 1 1 | 16 41 1 4 | 16 209 | (-) 40784 | 0.006948 |
| 3 1 1 1 | 18 41 1 4 | 18 209 | (-) 40786 | 0.006637 |
| 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | 0.007089 |
| 3 1 1 1 | 20 41 1 4 | 20 209 | (-) 40788 | -0.009896 |
| 3 1 1 1 | 23 41 1 4 | 23 209 | (-) 40791 | -0.015920 |
| 3 1 1 1 | 26 41 1 4 | 26 209 | (-) 40794 | 0.008921 |
| 3 1 1 1 | 27 41 1 4 | 27 209 | (-) 40795 | -0.007673 |
| 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | -0.012436 |
| 3 1 1 1 | 30 41 1 4 | 30 209 | (-) 40798 | -0.015069 |
| 3 1 1 1 | 9 41 2 4 | 40 209 | (-) 40808 | -0.007345 |
| 3 1 1 1 | 11 41 2 4 | 42 209 | (-) 40810 | -0.005839 |
| 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | -0.008587 |
| 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.011149 |
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | -0.019626 |
| 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.009235 |
| 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | 0.019172 |
| 3 1 1 1 | 15 41 3 4 | 77 209 | (-) 40845 | 0.015892 |
| 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | -0.009997 |
| 3 1 1 1 | 19 41 3 4 | 81 209 | (-) 40849 | -0.005602 |
| 3 1 1 1 | 21 41 3 4 | 83 209 | (-) 40851 | -0.007163 |
| 3 1 1 1 | 23 41 3 4 | 85 209 | (-) 40853 | -0.007376 |
| 3 1 1 1 | 24 41 3 4 | 86 209 | (-) 40854 | 0.005705 |
| 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.010261 |
| 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.013789 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.023965 |
| 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.011873 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | 0.024464 |
| 3 1 1 1 | 15 41 4 4 | 108 209 | (-) 40876 | 0.020127 |
| 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | -0.013243 |
| 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | -0.007564 |
| 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | -0.009522 |
| 3 1 1 1 | 23 41 4 4 | 116 209 | (-) 40884 | -0.009630 |
| 3 1 1 1 | 24 41 4 4 | 117 209 | (-) 40885 | 0.007159 |
| 3 1 1 1 | 12 42 4 4 | 105 210 | (+) 41069 | 0.006730 |
| 3 1 1 1 | 20 42 4 4 | 113 210 | (-) 41077 | -0.007035 |
| 3 1 1 1 | 25 42 4 4 | 118 210 | (-) 41082 | -0.005717 |
| 3 1 1 1 | 27 42 4 4 | 120 210 | (-) 41084 | -0.007092 |
| 3 1 1 1 | 2 43 1 4 | 2 211 | (-) 41162 | 0.008343 |
| 3 1 1 1 | 3 43 1 4 | 3 211 | (-) 41163 | -0.006176 |
| 3 1 1 1 | 27 45 3 4 | 89 213 | (+) 41641 | 0.005484 |
| 3 1 1 1 | 8 47 2 4 | 39 215 | (-) 41983 | 0.008410 |
| 3 1 1 1 | 12 47 2 4 | 43 215 | (-) 41987 | -0.008082 |
| 3 1 1 1 | 14 47 2 4 | 45 215 | (-) 41989 | -0.007824 |
| 3 1 1 1 | 7 47 3 4 | 69 215 | (-) 42013 | -0.005360 |
| 3 1 1 1 | 8 47 3 4 | 70 215 | (-) 42014 | 0.008927 |
| 3 1 1 1 | 12 47 3 4 | 74 215 | (-) 42018 | -0.009712 |
| 3 1 1 1 | 14 47 3 4 | 76 215 | (-) 42020 | -0.009089 |
| 3 1 1 1 | 15 47 3 4 | 77 215 | (-) 42021 | 0.005349 |
| 3 1 1 1 | 11 48 3 4 | 73 216 | (+) 42213 | -0.008666 |
| 3 1 1 1 | 13 55 3 4 | 75 223 | (+) 43587 | 0.006808 |
| 4 1 2 1 | 1 48 1 3 | 125 160 | (-) 31289 | -0.005206 |
| 4 1 2 1 | 5 39 1 4 | 129 207 | (-) 40505 | -0.007172 |
| 4 1 2 1 | 10 39 1 4 | 134 207 | (-) 40510 | -0.005269 |
| 4 1 2 1 | 12 39 1 4 | 136 207 | (-) 40512 | -0.006468 |
| 1 1 3 1 | 37 39 1 4 | 177 207 | (-) 40553 | -0.008782 |
| 1 1 3 1 | 41 39 1 4 | 181 207 | (-) 40557 | 0.008495 |
| 1 1 3 1 | 43 39 1 4 | 183 207 | (-) 40559 | 0.007369 |
| 1 1 3 1 | 19 40 1 4 | 159 208 | (-) 40731 | 0.006779 |
| 1 1 3 1 | 20 40 1 4 | 160 208 | (-) 40732 | 0.005938 |
| 1 1 3 1 | 25 40 1 4 | 165 208 | (-) 40737 | 0.009131 |
| 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | -0.006578 |
| 1 1 3 1 | 35 40 1 4 | 175 208 | (-) 40747 | 0.008910 |
| 1 1 3 1 | 20 42 1 4 | 160 210 | (-) 41124 | 0.005442 |
| 1 1 3 1 | 21 42 1 4 | 161 210 | (-) 41125 | -0.008988 |
| 1 1 3 1 | 25 42 1 4 | 165 210 | (-) 41129 | 0.009254 |
| 1 1 3 1 | 27 42 1 4 | 167 210 | (-) 41131 | 0.006530 |
| 1 1 3 1 | 51 42 1 4 | 191 210 | (-) 41155 | 0.006653 |
| 1 1 3 1 | 52 42 1 4 | 192 210 | (-) 41156 | -0.010151 |
| 1 1 3 1 | 53 42 1 4 | 193 210 | (-) 41157 | 0.006014 |
| 1 1 3 1 | 56 42 1 4 | 196 210 | (-) 41160 | 0.011162 |
| 1 1 3 1 | 47 46 1 4 | 187 214 | (-) 41935 | 0.007118 |
| 1 1 3 1 | 52 46 1 4 | 192 214 | (-) 41940 | 0.005129 |
| 1 1 3 1 | 54 46 1 4 | 194 214 | (-) 41942 | 0.006251 |
| 1 1 3 1 | 6 52 1 4 | 146 220 | (+) 43070 | -0.005790 |
| 1 1 3 1 | 7 52 1 4 | 147 220 | (+) 43071 | -0.013285 |
| 1 1 3 1 | 8 52 1 4 | 148 220 | (+) 43072 | -0.005622 |
| 1 1 3 1 | 11 52 1 4 | 151 220 | (+) 43075 | 0.005053 |
| 3 2 1 2 | 25 1 1 1 | 25 225 | (+) 43929 | 0.007499 |
| 3 2 1 2 | 22 2 4 1 | 115 226 | (+) 44215 | -0.006302 |
| 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | -0.010159 |
| 3 2 1 2 | 16 21 4 1 | 109 245 | (+) 47933 | -0.006014 |
| 1 2 3 2 | 48 6 1 1 | 188 230 | (+) 45072 | -0.005244 |
| 1 2 3 2 | 49 6 1 1 | 189 230 | (+) 45073 | -0.012452 |
| 1 2 3 2 | 50 6 1 1 | 190 230 | (+) 45074 | -0.005830 |
| 1 2 3 2 | 51 13 1 1 | 191 237 | (+) 46447 | 0.006188 |
| 1 2 3 2 | 3 22 1 1 | 143 246 | (-) 48163 | -0.007190 |
| 1 3 3 3 | 29 4 1 1 | 169 259 | (-) 50737 | -0.005165 |
| 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.009587 |
| 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.007775 |
| 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.006184 |
| 4 1 1 2 | 14 35 1 1 | 14 159 | (+) 75978 | 0.006602 |
| 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | 0.015805 |
| 4 1 1 2 | 16 35 1 1 | 16 159 | (+) 75980 | 0.007133 |
| 4 1 1 2 | 3 35 2 1 | 19 159 | (+) 75983 | -0.005736 |
| 4 1 1 2 | 12 38 2 1 | 28 162 | (+) 76370 | 0.006049 |
| 4 1 1 2 | 13 38 2 1 | 29 162 | (+) 76371 | 0.013208 |
| 4 1 1 2 | 14 38 2 1 | 30 162 | (+) 76372 | 0.005045 |
| 4 1 1 2 | 1 38 3 1 | 33 162 | (+) 76375 | -0.006058 |
| 3 1 2 2 | 7 47 1 1 | 71 171 | (+) 77547 | -0.005729 |
| 3 1 2 2 | 21 50 1 1 | 85 174 | (+) 77939 | -0.006040 |
| 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | -0.007296 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | -0.006734 |
| 2 1 3 2 | 17 28 1 1 | 112 152 | (+) 75194 | -0.006606 |
| 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | -0.016429 |
| 2 1 3 2 | 19 28 1 1 | 114 152 | (+) 75196 | -0.006422 |
| 2 1 3 2 | 22 28 1 1 | 117 152 | (+) 75199 | 0.005328 |
| 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | -0.008037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.198403
Printed all double excitations greater than 0.005045
*******************************************************************************
--------------------------
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 0.2963138912 8.0631111393
2 0.2975506292 8.0967644929
3 0.3706407310 10.0856473352
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.065595582088022
@@ 4 2 -107.064358844065183
@@ 4 3 -106.991268742253482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0018 %
Double Excitation Contribution : 4.9982 %
||T1||/||T2|| : 4.3597
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 | | 0.539597 |
| 2 3 | 2 1 | 97 | | -0.363942 |
| 3 2 | 1 1 | 65 | | 0.539596 |
| 3 2 | 2 1 | 66 | | -0.363941 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | -0.010819 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | 0.010764 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | 0.010764 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | 0.010819 |
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.010311 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.009058 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.013539 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.009942 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.013152 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.017265 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.022279 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.036938 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.018979 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.037321 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.028786 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.020145 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.011440 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.014860 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013608 |
| 4 1 1 1 | 8 36 2 3 | 24 148 | 56962 | 0.010809 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.014965 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.018856 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.030333 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.015533 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.029640 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.022262 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.015419 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.011496 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.010302 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.015713 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.012608 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.016104 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.024889 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.013948 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.025393 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.017918 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.013888 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.010533 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.010156 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.009654 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.015516 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.023295 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.014677 |
| 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | -0.009524 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.018583 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.022708 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | -0.011194 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.014965 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.018856 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.030333 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.015533 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.029640 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.022262 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.015419 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.011294 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.015257 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.011462 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.012851 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.015713 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.013888 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.010534 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.010416 |
| 4 1 1 1 | 11 55 2 4 | 27 223 | 66415 | 0.009169 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.013162 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.012396 |
| 4 1 1 1 | 2 55 3 4 | 34 223 | 66422 | 0.009012 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.010629 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.010156 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.009654 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.015516 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.023294 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.014677 |
| 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | -0.009524 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.018583 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.022708 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.011393 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.014231 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.020615 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.012092 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.020519 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.013381 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.010897 |
| 3 1 2 1 | 12 40 1 3 | 76 152 | 57518 | 0.009169 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.013162 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.012396 |
| 3 1 2 1 | 19 40 1 3 | 83 152 | 57525 | 0.009012 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.010311 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.009058 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.013539 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.009942 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.013152 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.011496 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.010302 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.017265 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.022279 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.036938 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.018979 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.037321 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.028786 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.020145 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.011393 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.014231 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.020615 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.012092 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.020519 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.013382 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | -0.011194 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.011294 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.015257 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.011462 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.012851 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.011523 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.010416 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.010629 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.011440 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.014860 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013608 |
| 2 1 3 1 | 6 50 1 4 | 101 218 | 65859 | 0.010809 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.010897 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.012608 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.016104 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.024889 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.013948 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.025393 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.017918 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.011523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.194938
Printed all double excitations greater than 0.008943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2249 %
Double Excitation Contribution : 4.7751 %
||T1||/||T2|| : 4.4657
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 | | -0.541915 |
| 2 3 | 2 1 | 97 | | 0.362939 |
| 3 2 | 1 1 | 65 | | 0.541915 |
| 3 2 | 2 1 | 66 | | -0.362939 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | -0.010883 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | 0.010883 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | -0.010883 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | -0.010883 |
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.010330 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.009063 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.013582 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.009971 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.013204 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.014804 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.020668 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.036181 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.018460 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.037136 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.028819 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.020094 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.011426 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.014835 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013621 |
| 4 1 1 1 | 8 36 2 3 | 24 148 | 56962 | 0.010801 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.014804 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.018682 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.030230 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.015469 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.029705 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.022398 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.015476 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.011563 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.010370 |
| 4 1 1 1 | 7 36 4 3 | 55 148 | 56993 | 0.008774 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.015692 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.009080 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.013774 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.023558 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.013169 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.024881 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.017741 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.013681 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.010393 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.010196 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.009715 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.015582 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.023405 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.014742 |
| 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | 0.009576 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.018673 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.022814 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | 0.011247 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.014804 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.018682 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.030230 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.015469 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.029705 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.022398 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.015476 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.011272 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.015231 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.011451 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.012836 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.015692 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.013681 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.010393 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.010150 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | 0.010839 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.011513 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.010670 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.010196 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.009715 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.015582 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.023405 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.014742 |
| 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | -0.009576 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.018673 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.022814 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.008856 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.011066 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.013774 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.020244 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.011792 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.020367 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.013406 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.010832 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.010839 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.011513 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.010330 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.009063 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.013582 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.009971 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | -0.013204 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.011563 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | 0.010370 |
| 3 1 2 1 | 6 50 1 4 | 70 218 | 65828 | -0.008774 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.014804 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.020668 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.036181 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.018460 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.037136 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.028819 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.020094 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.011066 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.013774 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.020244 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.011792 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.020367 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.013406 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | -0.011247 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.011272 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.015231 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.011451 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.012836 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.010839 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.010150 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.010670 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.011426 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.014835 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.013621 |
| 2 1 3 1 | 6 50 1 4 | 101 218 | 65859 | -0.010801 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | 0.008856 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.010832 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.009080 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.013774 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.023558 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.013169 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.024881 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.017741 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | 0.010839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.195167
Printed all double excitations greater than 0.008741
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1769 %
Double Excitation Contribution : 4.8231 %
||T1||/||T2|| : 4.4422
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 | | 0.408367 |
| 2 3 | 2 1 | 97 | | 0.518156 |
| 3 2 | 1 1 | 65 | | 0.408436 |
| 3 2 | 2 1 | 66 | | 0.518244 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 2 1 3 | 153 64 | 12501 | -0.010375 |
| 1 2 3 1 | 49 2 1 3 | 189 64 | 12537 | 0.010350 |
| 3 1 1 2 | 2 9 3 1 | 64 133 | 25936 | 0.010348 |
| 3 1 1 2 | 2 45 3 1 | 64 169 | 32992 | 0.010373 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.010506 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.010151 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.012973 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.014396 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.027852 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.012638 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.027915 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.023394 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.014971 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.010787 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.011111 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.011105 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.010982 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.022575 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.009377 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.021670 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.018575 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.011169 |
| 4 1 1 1 | 13 37 4 3 | 61 149 | 57125 | 0.009862 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.022146 |
| 4 1 1 1 | 12 38 1 3 | 12 150 | 57202 | -0.010999 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.013868 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.022288 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.034846 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.018843 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.035836 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.027276 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.019519 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | -0.011087 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.014431 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.012981 |
| 4 1 1 1 | 10 38 4 3 | 58 150 | 57248 | 0.010480 |
| 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.008814 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | -0.009927 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | 0.010868 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.010875 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.018155 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.009570 |
| 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | -0.009125 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.013872 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.016935 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.011103 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.010981 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.022572 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.009375 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.021666 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.018572 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.011168 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.010302 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.009762 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.008969 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.015135 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.022339 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.014645 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.018159 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.022142 |
| 4 1 1 1 | 10 52 4 4 | 58 220 | 66068 | -0.010997 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.019516 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | -0.011085 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.014429 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.012979 |
| 4 1 1 1 | 9 53 1 4 | 9 221 | 66145 | 0.010478 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.010877 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.018158 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.009571 |
| 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | -0.009127 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.013874 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.016938 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | 0.012953 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | -0.009696 |
| 3 1 2 1 | 13 37 1 3 | 77 149 | 57141 | 0.012691 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.010957 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.019250 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.028307 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.015740 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.028456 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.020900 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.015057 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | -0.011233 |
| 3 1 2 1 | 24 38 1 3 | 88 150 | 57278 | -0.009808 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.010505 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.010149 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.012971 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.014393 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.027847 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.012636 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.027910 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.023390 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.014969 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.010955 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.019247 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.028302 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.015738 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.028451 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.020897 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.010304 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.009764 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.008971 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.015138 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.022343 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.014647 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.018162 |
| 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.009383 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | -0.012195 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.013186 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.010785 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.011109 |
| 2 1 3 1 | 12 51 1 4 | 107 219 | 65991 | 0.009860 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | 0.012951 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | -0.009694 |
| 2 1 3 1 | 28 51 1 4 | 123 219 | 66007 | 0.012689 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015054 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | -0.011231 |
| 2 1 3 1 | 8 52 1 4 | 103 220 | 66113 | -0.009807 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.013865 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.022284 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.034840 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.018840 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.035830 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.027271 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.008813 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | -0.009925 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | 0.010866 |
| 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.009381 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | -0.012193 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.013184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.195117
Printed all double excitations greater than 0.008785
*******************************************************************************
--------------------------
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 0.2933709104 7.9830285581
2 0.2971769392 8.0865958720
3 0.3699694940 10.0673820482
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.068538562886246
@@ 4 2 -107.064732534016628
@@ 4 3 -106.991939979219566
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4533 %
Double Excitation Contribution (+/-): 0.3674 % / 1.1793 %
||T1||/||T2|| : 7.9784
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 | | 0.537692 |
| 2 3 | 2 1 | 97 | | -0.374236 |
| 2 3 | 3 1 | 98 | | 0.199246 |
| 3 2 | 1 1 | 65 | | 0.537692 |
| 3 2 | 2 1 | 66 | | -0.374236 |
| 3 2 | 3 1 | 67 | | 0.199246 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | (-) 12305 | 0.005333 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | -0.005390 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | 0.005390 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | (-) 32991 | 0.005333 |
| 4 1 1 1 | 11 35 2 3 | 27 147 | (-) 56839 | -0.005133 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (+) 56845 | 0.005069 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.006748 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | (-) 56855 | -0.006560 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.007259 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.010145 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.017848 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.009112 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.018429 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.014327 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.009991 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.005691 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007401 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006777 |
| 4 1 1 1 | 8 36 2 3 | 24 148 | (-) 56962 | -0.005404 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.005809 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.008240 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.010648 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.014452 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.005064 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.007330 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.011773 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.014567 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.009071 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.011066 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.006117 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.007621 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.005710 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | 0.005126 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.006778 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.008147 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.006915 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.012019 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.006650 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.012814 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.009214 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007061 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.005407 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.005095 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.006655 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.007785 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.009795 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.011657 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.006281 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.007363 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.007663 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.009298 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.009454 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.011361 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | 0.005600 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.005809 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.008240 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.014452 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.007330 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.014567 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.011066 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.007621 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.005889 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.006481 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.007930 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.005107 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.005957 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.005477 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.006665 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.006778 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.008147 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.007061 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.005407 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | (-) 66389 | -0.005194 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.005850 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.006425 |
| 4 1 1 1 | 2 55 3 4 | 34 223 | (-) 66422 | -0.005023 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.005343 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.005095 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.006655 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.007785 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.009795 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.011657 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.006281 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.007363 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.007663 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.009298 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.009454 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.011361 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.005676 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.005952 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.009665 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.005624 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.008002 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.010261 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.005457 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.006869 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.005505 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.005850 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.006425 |
| 3 1 2 1 | 19 40 1 3 | 83 152 | (-) 57525 | -0.005023 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | (-) 65705 | -0.005133 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (+) 65711 | 0.005069 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.006748 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | (-) 65721 | -0.006560 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.005710 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | 0.005126 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.007259 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.010145 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.017848 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.009112 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.018429 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.014327 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.009991 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.005676 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.009665 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.005624 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.010261 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.006869 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | 0.005600 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.005889 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.006481 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.007930 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.005107 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.005957 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.005477 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.006665 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | (-) 57554 | -0.005194 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.005343 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.005691 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007401 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006777 |
| 2 1 3 1 | 6 50 1 4 | 101 218 | (-) 65859 | -0.005404 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.005505 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.006915 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.012019 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.006650 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.012814 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.009214 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.010648 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.005952 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.005064 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.011773 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.008002 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.009071 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | 0.005457 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.006117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.198447
Printed all double excitations greater than 0.004975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3827 %
Double Excitation Contribution (+/-): 0.3789 % / 1.2384 %
||T1||/||T2|| : 7.7994
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 | | -0.549906 |
| 2 3 | 2 1 | 97 | | 0.369040 |
| 3 2 | 1 1 | 65 | | 0.549906 |
| 3 2 | 2 1 | 66 | | -0.369038 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | (-) 12305 | 0.005479 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | -0.005479 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | -0.005479 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | (-) 32991 | -0.005479 |
| 4 1 1 1 | 11 35 2 3 | 27 147 | (-) 56839 | -0.005258 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (+) 56845 | 0.005186 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.006898 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | (-) 56855 | -0.006699 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.008705 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.011243 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.018729 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.009617 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.018998 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.014692 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.010269 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.005840 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007591 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006948 |
| 4 1 1 1 | 8 36 2 3 | 24 148 | (-) 56962 | -0.005535 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.006045 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.008554 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.011220 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.014894 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.005341 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.007547 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.012338 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.014893 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.009399 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.011280 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.006364 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.007771 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.005803 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | 0.005221 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.006641 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.007989 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.006261 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.007980 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.012486 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.006946 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.012837 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.009118 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007031 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.005367 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.005196 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.006786 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.007932 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.009990 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.011891 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.006389 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.007492 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.007806 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.009480 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009632 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.011580 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | -0.005707 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.006045 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.008554 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.014894 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.007547 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.014893 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.011280 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.007771 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.005785 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.006352 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.007776 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.005846 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.005367 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.006541 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.006641 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.007989 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.007031 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.005367 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | -0.006461 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.006263 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.005449 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.005196 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.006786 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.007932 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.009990 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.011891 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.006389 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.007492 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.007806 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.009480 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.009632 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.011580 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.005809 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.006128 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.009671 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.005697 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.008239 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.010137 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.005450 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.006697 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.005425 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.006460 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.006263 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | (-) 65705 | 0.005258 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (+) 65711 | -0.005186 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.006898 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | (-) 65721 | 0.006699 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.005803 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | -0.005221 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.008705 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.011243 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.018729 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.009617 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.018998 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.014692 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.010269 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.005809 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.009671 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.005697 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.010137 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.006697 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | 0.005707 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.005785 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.006352 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.007776 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.005846 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.005367 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.006541 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.005449 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.005840 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007591 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.006948 |
| 2 1 3 1 | 6 50 1 4 | 101 218 | (-) 65859 | 0.005535 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.005425 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.006261 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.007980 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.012486 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.006946 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.012837 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.009118 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.011220 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.006128 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.005341 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.012338 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.008239 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.009399 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.005450 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.006364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.198376
Printed all double excitations greater than 0.005087
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3572 %
Double Excitation Contribution (+/-): 0.4220 % / 1.2209 %
||T1||/||T2|| : 7.7376
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 | | 0.428662 |
| 2 3 | 2 1 | 97 | | 0.513837 |
| 3 2 | 1 1 | 65 | | 0.428916 |
| 3 2 | 2 1 | 66 | | 0.514190 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 49 2 1 3 | 189 64 | (-) 12537 | -0.005150 |
| 3 1 1 2 | 2 9 3 1 | 64 133 | (-) 25936 | 0.005146 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.005510 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | (-) 56855 | -0.005324 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.005800 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.008884 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.014715 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.007197 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.014785 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.012237 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.007913 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.005684 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.005824 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.011215 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.007402 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.010784 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.011960 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.006412 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.005601 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.009920 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.011536 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.008208 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.009699 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.005931 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.009132 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.011019 |
| 4 1 1 1 | 12 38 1 3 | 12 150 | (-) 57202 | 0.005472 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.008241 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.009266 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.017137 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.008601 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.017593 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.013555 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009600 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | 0.005476 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.007137 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | (-) 57247 | 0.006430 |
| 4 1 1 1 | 10 38 4 3 | 58 150 | (-) 57248 | -0.005208 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | (-) 57840 | -0.005323 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.005702 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.008149 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.009497 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.006004 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.007270 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.007376 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.008875 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.007397 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.011954 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.005597 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.011529 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.009693 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.005928 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.005138 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.006315 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.007549 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.009254 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.011120 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.006169 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.007292 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.007399 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.009033 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.009126 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.011012 |
| 4 1 1 1 | 10 52 4 4 | 58 220 | (-) 66068 | 0.005468 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009593 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | 0.005472 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.007132 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | (-) 66144 | 0.006425 |
| 4 1 1 1 | 9 53 1 4 | 9 221 | (-) 66145 | -0.005205 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.005705 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.008153 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.009502 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.006007 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.007274 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.007380 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.008880 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | -0.006432 |
| 3 1 2 1 | 13 37 1 3 | 77 149 | (-) 57141 | -0.006304 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.007184 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.007344 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.011213 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.013890 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.006934 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.011181 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.013913 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.008509 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.010408 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.005866 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007383 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | (-) 57276 | 0.005540 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.005506 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | (-) 65721 | -0.005321 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.005796 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.008879 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.014706 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.007193 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.014777 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.012229 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.007908 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.011208 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.007179 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.007339 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.013880 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.006929 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.013903 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.010401 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | -0.005141 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.006320 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.007555 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.009261 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.011128 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.006173 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.007298 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.007404 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.009039 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | 0.006038 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | -0.006508 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.005680 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.005821 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | -0.006427 |
| 2 1 3 1 | 28 51 1 4 | 123 219 | (-) 66007 | -0.006299 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007378 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | (-) 66111 | 0.005536 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.008237 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.009259 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.017126 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.008595 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.017580 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.013546 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.010778 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.011204 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.006409 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | (-) 66675 | -0.005320 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | 0.006034 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.009914 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011173 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | -0.006504 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.008202 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.008502 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.005862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.198350
Printed all double excitations greater than 0.005127
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 : -107.3619094732569721
Iter. 1: Coupled cluster CC3 energy : -107.3736800200459527
Iter. 2: Coupled cluster CC3 energy : -107.3729832002140370
Iter. 3: Coupled cluster CC3 energy : -107.3731049821399779
Iter. 4: Coupled cluster CC3 energy : -107.3732034125830381
Iter. 5: Coupled cluster CC3 energy : -107.3732162810913024
Iter. 6: Coupled cluster CC3 energy : -107.3732055255666040
Iter. 7: Coupled cluster CC3 energy : -107.3732061566448266
Iter. 8: Coupled cluster CC3 energy : -107.3732072960665391
Iter. 9: Coupled cluster CC3 energy : -107.3732069607056445
Iter. 10: Coupled cluster CC3 energy : -107.3732070682814737
Iter. 11: Coupled cluster CC3 energy : -107.3732071003210820
Iter. 12: Coupled cluster CC3 energy : -107.3732070620749681
Iter. 13: Coupled cluster CC3 energy : -107.3732070615924812
CC3 energy converged to within 0.10D-07 is -107.373207061592
Final 2-norm of the CC vector function: 2.11601604D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9888902805
Total RSTAR energy: -107.3619094733
Total CC3 energy: -107.3732070616
+--------------------------------------------+
! 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= 0.311440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2481443152 6.7523502998
2 0.2939480818 7.9987341903
3 0.3053357833 8.3086093135
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.125062746415622
@@ 1 2 -107.079258979841100
@@ 1 3 -107.067871278252809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3277 %
Double Excitation Contribution : 9.6723 %
||T1||/||T2|| : 3.0559
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 | | 0.804578 |
| 1 1 | 2 4 | 170 | | -0.432588 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | -0.064766 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.081277 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.066861 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.081277 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.066861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9278
Printed all single excitations greater than 0.190082
Printed all double excitations greater than 0.062201
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2558 %
Double Excitation Contribution : 8.7442 %
||T1||/||T2|| : 3.2305
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 | | 0.527785 |
| 2 2 | 2 1 | 226 | | -0.358979 |
| 3 3 | 1 1 | 256 | | -0.527785 |
| 3 3 | 2 1 | 257 | | 0.358979 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.064756 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.064756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9073
Printed all single excitations greater than 0.191056
Printed all double excitations greater than 0.059141
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6747 %
Double Excitation Contribution : 10.3253 %
||T1||/||T2|| : 2.9470
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 | | 0.566654 |
| 2 2 | 2 1 | 226 | | -0.324692 |
| 3 3 | 1 1 | 256 | | 0.566654 |
| 3 3 | 2 1 | 257 | | -0.324692 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.067391 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.067391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9285
Printed all single excitations greater than 0.189393
Printed all double excitations greater than 0.064266
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= 0.305336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248167 6.752963
2 0.293958 7.999008
3 0.305364 8.309373
Converged root to diff. -0.000028 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.067843204557775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3568 %
Double Excitation Contribution : 9.6432 %
||T1||/||T2|| : 3.0610
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 | | 0.804716 |
| 1 1 | 2 4 | 170 | | -0.432639 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | -0.064685 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.081077 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.066778 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.081077 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.066778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9279
Printed all single excitations greater than 0.190112
Printed all double excitations greater than 0.062107
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2749 %
Double Excitation Contribution : 8.7251 %
||T1||/||T2|| : 3.2344
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 | | 0.527866 |
| 2 2 | 2 1 | 226 | | -0.358989 |
| 3 3 | 1 1 | 256 | | -0.527866 |
| 3 3 | 2 1 | 257 | | 0.358989 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.064656 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.064656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9074
Printed all single excitations greater than 0.191076
Printed all double excitations greater than 0.059077
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7062 %
Double Excitation Contribution : 10.2938 %
||T1||/||T2|| : 2.9520
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 | | 0.566761 |
| 2 2 | 2 1 | 226 | | -0.324733 |
| 3 3 | 1 1 | 256 | | 0.566761 |
| 3 3 | 2 1 | 257 | | -0.324733 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.067266 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.067266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9286
Printed all single excitations greater than 0.189427
Printed all double excitations greater than 0.064168
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= 0.293958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248211 6.754159
2 0.293975 7.999468
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.079231997796001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4100 %
Double Excitation Contribution : 9.5900 %
||T1||/||T2|| : 3.0704
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 | | 0.804966 |
| 1 1 | 2 4 | 170 | | -0.432751 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | -0.064540 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.080707 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.066624 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.080707 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.066624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9281
Printed all single excitations greater than 0.190168
Printed all double excitations greater than 0.061935
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3099 %
Double Excitation Contribution : 8.6901 %
||T1||/||T2|| : 3.2415
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 | | 0.527999 |
| 2 2 | 2 1 | 226 | | -0.359030 |
| 3 3 | 1 1 | 256 | | -0.527999 |
| 3 3 | 2 1 | 257 | | 0.359030 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.064468 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.064468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9076
Printed all single excitations greater than 0.191112
Printed all double excitations greater than 0.058958
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.248211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248389 6.759002
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.248389
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248389 6.759005
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 -107.124818192622783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6119 %
Double Excitation Contribution : 9.3881 %
||T1||/||T2|| : 3.1067
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 | | 0.805736 |
| 1 1 | 2 4 | 170 | | -0.433331 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | -0.063983 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.079275 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.066006 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.079275 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.066006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9286
Printed all single excitations greater than 0.190381
Printed all double excitations greater than 0.061280
--------------------------
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= 0.293372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2461255945 6.6974181156
2 0.2876681365 7.8278481869
3 0.2919306146 7.9438361154
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.127081467100837
@@ 1 2 -107.085538925104217
@@ 1 3 -107.081276447034568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2741 %
Double Excitation Contribution (+/-): 1.3283 % / 2.3975 %
||T1||/||T2|| : 5.0832
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 | | 0.818410 |
| 1 1 | 2 4 | 170 | | -0.449936 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.040968 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.040968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9357
Printed all single excitations greater than 0.196239
Printed all double excitations greater than 0.038605
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1484 %
Double Excitation Contribution (+/-): 1.2159 % / 1.6357 %
||T1||/||T2|| : 5.8368
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 | | 0.519174 |
| 2 2 | 2 1 | 226 | | -0.375104 |
| 2 2 | 3 1 | 227 | | 0.211523 |
| 3 3 | 1 1 | 256 | | 0.519174 |
| 3 3 | 2 1 | 257 | | -0.375104 |
| 3 3 | 3 1 | 258 | | 0.211523 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.007459 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | 0.008209 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | -0.006878 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.009095 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.009390 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | 0.006816 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.008380 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.009037 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.007171 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.007588 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.011415 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.011895 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.008508 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.008836 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.015252 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.016689 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.010312 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.011332 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.008905 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.009628 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | -0.007467 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.007849 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.010108 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.011600 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.007437 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.008415 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.011331 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.013005 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.008485 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.009563 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.007459 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.008209 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | -0.006878 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.009095 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.009390 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.006816 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.008380 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.009037 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.007171 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.007588 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | -0.011415 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.011895 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.008508 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.008836 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.015252 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.016689 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.010312 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.011332 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.008905 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.009628 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | -0.007467 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.007849 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.010108 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.011600 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.007437 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.008415 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.011331 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.013005 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008485 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.009563 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.008218 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.023114 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.011143 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.023008 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.016314 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.011346 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007716 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.013155 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.015787 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.010629 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.008158 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.024487 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.023750 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.007502 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.026646 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.020634 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.014294 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.009798 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.018597 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.019287 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.011250 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.013039 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.007893 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.008930 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.023750 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.007502 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.021721 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.020207 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.011617 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.012484 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.013673 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.013165 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.006978 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.008236 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.026646 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.020634 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.020207 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.011617 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.014640 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | 0.008334 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | 0.007408 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.014294 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.009798 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.012484 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | 0.008334 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.006905 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018597 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.019287 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.013673 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.013165 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | 0.007408 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.011250 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.013039 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | -0.006978 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.008236 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.007893 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.008930 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.008218 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.023114 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.011143 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.023008 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.016314 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.011346 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007716 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.013155 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.015787 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.010629 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.008158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.197128
Printed all double excitations greater than 0.006755
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9892 %
Double Excitation Contribution (+/-): 0.7643 % / 2.2465 %
||T1||/||T2|| : 5.6757
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 | | -0.534999 |
| 2 2 | 2 1 | 226 | | 0.372455 |
| 3 3 | 1 1 | 256 | | 0.534999 |
| 3 3 | 2 1 | 257 | | -0.372455 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.007844 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | -0.009181 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | 0.009853 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | -0.006999 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.008663 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.009306 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.007295 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.008106 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.011475 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.012508 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | -0.008110 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | 0.009112 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.015527 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.017421 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | -0.009991 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | 0.011505 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.008976 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.010065 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | 0.007183 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | -0.008014 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.010307 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.012064 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007239 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.008498 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.011525 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.013518 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.008231 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.009650 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.007844 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.009181 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.009853 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.006999 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.008663 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.009306 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.007295 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.008106 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | -0.011475 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.012508 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.008110 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.009112 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.015527 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.017421 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.009991 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.011505 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.008976 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.010065 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | -0.007183 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.008014 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.010307 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.012064 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.007239 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.008498 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.011525 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.013518 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008231 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.009650 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.008831 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.024467 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.011753 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.024038 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.016948 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.011792 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.008002 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.013651 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.016051 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.010689 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | -0.008227 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | 0.026623 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.007609 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.025753 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.020306 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.029403 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.009540 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.015856 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.018006 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.021612 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.011594 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.013605 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | 0.007886 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.009630 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.007609 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.025753 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | 0.023140 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.011140 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.021658 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.013352 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.012044 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.015314 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | 0.008284 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | -0.006985 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.020306 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.029403 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.011140 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.021658 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | 0.014979 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | -0.008774 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | -0.007735 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.009540 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.015856 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.013352 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | -0.008774 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (-) 33639 | 0.007197 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018006 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.021612 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.012044 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.015314 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | -0.007735 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.011594 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.013605 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.008284 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.007886 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.009630 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.006985 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.008831 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.024467 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.011753 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.024038 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.016948 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.011792 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.008002 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.013651 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.016051 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.010689 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.008227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9340
Printed all single excitations greater than 0.196966
Printed all double excitations greater than 0.006941
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= 0.291931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246132 6.697590
2 0.287654 7.827451
3 0.291936 7.943986
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.081270948840597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2771 %
Double Excitation Contribution (+/-): 1.3271 % / 2.3957 %
||T1||/||T2|| : 5.0854
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 | | 0.818432 |
| 1 1 | 2 4 | 170 | | -0.449914 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.040945 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.040945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9357
Printed all single excitations greater than 0.196242
Printed all double excitations greater than 0.038589
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1484 %
Double Excitation Contribution (+/-): 1.2159 % / 1.6357 %
||T1||/||T2|| : 5.8368
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 | | 0.519174 |
| 2 2 | 2 1 | 226 | | -0.375104 |
| 2 2 | 3 1 | 227 | | 0.211523 |
| 3 3 | 1 1 | 256 | | 0.519174 |
| 3 3 | 2 1 | 257 | | -0.375104 |
| 3 3 | 3 1 | 258 | | 0.211523 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.007459 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | 0.008209 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | -0.006878 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.009095 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.009390 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | 0.006816 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.008380 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.009037 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.007171 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.007588 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.011415 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.011894 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.008508 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.008836 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.015252 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.016689 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.010312 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.011332 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.008905 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.009628 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | -0.007467 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.007849 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.010108 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.011600 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.007437 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.008415 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.011331 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.013005 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.008485 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.009563 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.007459 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.008209 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | -0.006878 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.009095 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.009390 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.006816 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.008380 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.009037 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.007171 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.007588 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | -0.011415 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.011894 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.008508 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.008836 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.015252 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.016689 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.010312 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.011332 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.008905 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.009628 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | -0.007467 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.007849 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.010108 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.011600 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.007437 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.008415 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.011331 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.013005 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008485 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.009563 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.008218 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.023114 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.011143 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.023008 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.016314 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.011346 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007716 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.013155 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.015787 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.010629 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.008158 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.024487 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.023750 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.007502 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.026646 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.020634 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.014294 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.009798 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.018597 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.019287 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.011250 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.013039 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.007893 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.008930 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.023750 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.007502 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.021721 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.020207 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.011617 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.012484 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.013673 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.013165 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.006978 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.008236 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.026646 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.020634 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.020207 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.011617 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.014640 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | 0.008334 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | 0.007408 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.014294 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.009798 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.012484 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | 0.008334 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.006905 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018597 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.019287 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.013673 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.013165 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | 0.007408 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.011250 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.013039 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | -0.006978 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.008236 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.007893 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.008930 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.008218 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.023114 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.011143 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.023008 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.016314 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.011346 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007716 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.013155 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.015787 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.010629 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.008158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.197128
Printed all double excitations greater than 0.006755
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9911 %
Double Excitation Contribution (+/-): 0.7637 % / 2.2451 %
||T1||/||T2|| : 5.6776
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 | | -0.535026 |
| 2 2 | 2 1 | 226 | | 0.372433 |
| 3 3 | 1 1 | 256 | | 0.535026 |
| 3 3 | 2 1 | 257 | | -0.372433 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.007843 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | -0.009177 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | 0.009848 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | -0.006995 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.008658 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.009302 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.007291 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.008103 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.011471 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.012504 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | -0.008106 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | 0.009107 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.015523 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.017417 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | -0.009986 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | 0.011500 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.008974 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.010063 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | 0.007180 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | -0.008011 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.010305 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.012063 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007236 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.008495 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.011524 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.013517 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.008229 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.009648 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.007843 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.009177 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.009848 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.006995 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.008658 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.009302 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.007291 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.008103 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | -0.011471 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.012504 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.008106 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.009107 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.015523 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.017417 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.009986 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.011500 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.008974 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.010063 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | -0.007180 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.008011 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.010305 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.012063 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.007236 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.008495 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.011524 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.013517 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008229 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.009648 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.008832 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.024458 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.011749 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.024034 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.016947 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.011792 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.008002 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.013644 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.016046 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.010686 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | -0.008225 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | 0.026606 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.007605 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.025737 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.020295 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.029392 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.009534 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.015848 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.018000 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.021607 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.011592 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.013605 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | 0.007883 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.009629 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.007605 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.025737 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | 0.023124 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.011131 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.021649 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.013345 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.012038 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.015310 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | 0.008283 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | -0.006983 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.020295 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.029392 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.011131 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.021649 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | 0.014977 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | -0.008772 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | -0.007734 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.009534 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.015848 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.013345 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | -0.008772 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (-) 33639 | 0.007194 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018000 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.021607 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.012038 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.015310 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | -0.007734 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.011592 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.013605 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.008283 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.007883 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.009629 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.006983 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.008832 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.024458 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.011749 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.024034 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.016947 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.011792 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.008002 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.013644 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.016046 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.010686 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.008225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9340
Printed all single excitations greater than 0.196968
Printed all double excitations greater than 0.006938
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= 0.287654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246154 6.698188
2 0.287677 7.828095
Converged root to diff. -0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.085529867433209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2862 %
Double Excitation Contribution (+/-): 1.3233 % / 2.3905 %
||T1||/||T2|| : 5.0918
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 | | 0.818478 |
| 1 1 | 2 4 | 170 | | -0.449918 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.040875 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.040875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.196251
Printed all double excitations greater than 0.038543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1549 %
Double Excitation Contribution (+/-): 1.2125 % / 1.6326 %
||T1||/||T2|| : 5.8436
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 | | 0.519211 |
| 2 2 | 2 1 | 226 | | -0.375105 |
| 2 2 | 3 1 | 227 | | 0.211509 |
| 3 3 | 1 1 | 256 | | 0.519211 |
| 3 3 | 2 1 | 257 | | -0.375105 |
| 3 3 | 3 1 | 258 | | 0.211509 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.007456 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | 0.008189 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | -0.006865 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.009074 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.009370 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | 0.006804 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.008362 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.009020 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.007155 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.007572 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.011396 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.011876 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.008496 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.008826 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.015231 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.016668 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.010300 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.011321 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.008895 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.009619 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | -0.007461 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.007843 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.010100 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.011591 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.007432 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.008410 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.011325 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.012999 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.008481 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.009559 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.007456 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.008189 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | -0.006865 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.009074 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.009370 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.006804 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.008362 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.009020 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.007155 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.007572 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | -0.011396 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.011876 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.008496 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.008826 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.015231 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.016668 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.010300 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.011321 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.008895 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.009619 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | -0.007461 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.007843 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.010100 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.011591 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.007432 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.008410 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.011325 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.012999 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008481 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.009559 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.008201 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.023071 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.011125 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.022989 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.016306 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.011341 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007715 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.013134 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.015775 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.010625 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.008155 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.024422 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.023696 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.007484 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.026595 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.020593 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.014270 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.009781 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.018577 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.019267 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.011242 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.013031 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.007890 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.008925 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.023696 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.007484 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.021678 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.020176 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.011597 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.012465 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.013661 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.013153 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.006973 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.008233 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.026595 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.020593 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.020176 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.011597 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.014625 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | 0.008326 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | 0.007404 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.014270 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.009781 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.012465 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | 0.008326 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.006896 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018577 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.019267 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.013661 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.013153 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | 0.007404 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.011242 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.013031 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | -0.006973 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.008233 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.007890 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.008925 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.008201 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.023071 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.011125 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.022989 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.016306 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.011341 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007715 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.013134 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.015775 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.010625 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.008155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.197134
Printed all double excitations greater than 0.006747
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.246154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246268 6.701285
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.246268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246269 6.701323
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.126937959517406
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3708 %
Double Excitation Contribution (+/-): 1.2849 % / 2.3443 %
||T1||/||T2|| : 5.1531
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 | | 0.818673 |
| 1 1 | 2 4 | 170 | | -0.450146 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.040207 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.040207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9360
Printed all single excitations greater than 0.196337
Printed all double excitations greater than 0.038101
*******************************************************************************
--------------------------
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= 0.317164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2325895513 6.3290836434
2 0.3105671484 8.4509619987
3 0.3146962507 8.5633205878
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.140617510301610
@@ 2 2 -107.062639913169875
@@ 2 3 -107.058510810872505
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3315 %
Double Excitation Contribution : 9.6685 %
||T1||/||T2|| : 3.0566
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 | | 0.804386 |
| 1 2 | 2 1 | 126 | | -0.430657 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.089849 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.077231 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.080572 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.065541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9259
Printed all single excitations greater than 0.190086
Printed all double excitations greater than 0.062188
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0065 %
Double Excitation Contribution : 8.9935 %
||T1||/||T2|| : 3.1811
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 | | 0.737318 |
| 2 1 | 2 4 | 95 | | -0.515663 |
| 2 1 | 3 4 | 96 | | 0.238050 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.072275 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.073339 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | 0.060102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.190795
Printed all double excitations greater than 0.059978
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0071 %
Double Excitation Contribution : 8.9929 %
||T1||/||T2|| : 3.1812
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 | | -0.214145 |
| 1 2 | 2 1 | 126 | | -0.332309 |
| 1 2 | 3 1 | 127 | | -0.736250 |
| 1 2 | 4 1 | 128 | | -0.324897 |
| 1 2 | 7 1 | 131 | | 0.289029 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 18 1 4 | 3 186 | 36263 | 0.080675 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | 36267 | -0.068025 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | 36294 | 0.071559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.190795
Printed all double excitations greater than 0.059976
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= 0.314696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232600 6.329363
2 0.310574 8.451161
3 0.314703 8.563497
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.058504336035483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3421 %
Double Excitation Contribution : 9.6579 %
||T1||/||T2|| : 3.0585
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 | | 0.804431 |
| 1 2 | 2 1 | 126 | | -0.430693 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.089783 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.077199 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.080505 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.065512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9260
Printed all single excitations greater than 0.190097
Printed all double excitations greater than 0.062154
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0156 %
Double Excitation Contribution : 8.9844 %
||T1||/||T2|| : 3.1828
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 | | 0.737374 |
| 2 1 | 2 4 | 95 | | -0.515670 |
| 2 1 | 3 4 | 96 | | 0.238051 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.072218 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.073282 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | 0.060075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.190804
Printed all double excitations greater than 0.059948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0160 %
Double Excitation Contribution : 8.9840 %
||T1||/||T2|| : 3.1829
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 | | -0.214179 |
| 1 2 | 2 1 | 126 | | -0.332318 |
| 1 2 | 3 1 | 127 | | -0.736282 |
| 1 2 | 4 1 | 128 | | -0.324901 |
| 1 2 | 7 1 | 131 | | 0.289042 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 18 1 4 | 3 186 | 36263 | 0.080618 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | 36267 | -0.068000 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | 36294 | 0.071502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.190805
Printed all double excitations greater than 0.059947
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= 0.310574
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232608 6.329587
2 0.310580 8.451320
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.062626759390071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3599 %
Double Excitation Contribution : 9.6401 %
||T1||/||T2|| : 3.0616
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 | | 0.804509 |
| 1 2 | 2 1 | 126 | | -0.430740 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.089667 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.077150 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.080366 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.065456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9260
Printed all single excitations greater than 0.190116
Printed all double excitations greater than 0.062097
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0309 %
Double Excitation Contribution : 8.9691 %
||T1||/||T2|| : 3.1858
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 | | 0.737449 |
| 2 1 | 2 4 | 95 | | -0.515689 |
| 2 1 | 3 4 | 96 | | 0.238089 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.072104 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.073172 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | 0.060029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.190820
Printed all double excitations greater than 0.059897
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.232608
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232820 6.335363
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.232820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232820 6.335363
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 -107.140386746294467
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6699 %
Double Excitation Contribution : 9.3301 %
||T1||/||T2|| : 3.1174
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 | | 0.805844 |
| 1 2 | 2 1 | 126 | | -0.431497 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.087673 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.076275 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.078075 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.064468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9270
Printed all single excitations greater than 0.190441
Printed all double excitations greater than 0.061090
*******************************************************************************
--------------------------
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= 0.313405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2311813291 6.2907639683
2 0.3089379193 8.4066284184
3 0.3116114499 8.4793788882
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.142025732492101
@@ 2 2 -107.064269142319432
@@ 2 3 -107.061595611666220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4803 %
Double Excitation Contribution (+/-): 1.0389 % / 2.4808 %
||T1||/||T2|| : 5.2356
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 | | 0.821243 |
| 1 2 | 2 1 | 126 | | -0.450462 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.045023 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.039010 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.037621 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.041060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.196449
Printed all double excitations greater than 0.037522
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7025 %
Double Excitation Contribution (+/-): 1.0229 % / 2.2747 %
||T1||/||T2|| : 5.4153
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 | | 0.743724 |
| 2 1 | 2 4 | 95 | | -0.533615 |
| 2 1 | 3 4 | 96 | | 0.253713 |
| 2 1 | 4 4 | 97 | | -0.197600 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.036340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.196675
Printed all double excitations greater than 0.036318
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7624 %
Double Excitation Contribution (+/-): 0.9533 % / 2.2843 %
||T1||/||T2|| : 5.4669
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 | | -0.247423 |
| 1 2 | 2 1 | 126 | | -0.328773 |
| 1 2 | 3 1 | 127 | | -0.729721 |
| 1 2 | 4 1 | 128 | | -0.345350 |
| 1 2 | 7 1 | 131 | | 0.320857 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.038920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.196736
Printed all double excitations greater than 0.035987
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= 0.311611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231191 6.291021
2 0.308945 8.406828
3 0.311617 8.479539
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.061589741170977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4836 %
Double Excitation Contribution (+/-): 1.0378 % / 2.4786 %
||T1||/||T2|| : 5.2381
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 | | 0.821254 |
| 1 2 | 2 1 | 126 | | -0.450482 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.044997 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.038997 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.037592 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.041032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.196452
Printed all double excitations greater than 0.037504
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7053 %
Double Excitation Contribution (+/-): 1.0218 % / 2.2729 %
||T1||/||T2|| : 5.4177
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 | | 0.743751 |
| 2 1 | 2 4 | 95 | | -0.533623 |
| 2 1 | 3 4 | 96 | | 0.253710 |
| 2 1 | 4 4 | 97 | | -0.197591 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.036316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.196678
Printed all double excitations greater than 0.036303
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7651 %
Double Excitation Contribution (+/-): 0.9524 % / 2.2825 %
||T1||/||T2|| : 5.4693
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 | | -0.247452 |
| 1 2 | 2 1 | 126 | | -0.328779 |
| 1 2 | 3 1 | 127 | | -0.729746 |
| 1 2 | 4 1 | 128 | | -0.345349 |
| 1 2 | 7 1 | 131 | | 0.320856 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.038897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.196739
Printed all double excitations greater than 0.035971
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= 0.308945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231198 6.291227
2 0.308951 8.406995
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.064255683533275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4885 %
Double Excitation Contribution (+/-): 1.0361 % / 2.4754 %
||T1||/||T2|| : 5.2419
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 | | 0.821281 |
| 1 2 | 2 1 | 126 | | -0.450495 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.044955 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.038980 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.037548 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.040988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.196457
Printed all double excitations greater than 0.037478
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7095 %
Double Excitation Contribution (+/-): 1.0203 % / 2.2702 %
||T1||/||T2|| : 5.4213
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 | | 0.743775 |
| 2 1 | 2 4 | 95 | | -0.533635 |
| 2 1 | 3 4 | 96 | | 0.253711 |
| 2 1 | 4 4 | 97 | | -0.197579 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.036279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.196682
Printed all double excitations greater than 0.036279
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.231198
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231359 6.295594
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.231359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231361 6.295643
Converged root to diff. -0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.141846429750970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6208 %
Double Excitation Contribution (+/-): 0.9895 % / 2.3897 %
||T1||/||T2|| : 5.3472
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 | | 0.821653 |
| 1 2 | 2 1 | 126 | | -0.450888 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.043892 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.038491 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.039796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.196592
Printed all double excitations greater than 0.036765
*******************************************************************************
--------------------------
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= 0.317164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2325895513 6.3290836434
2 0.3105671484 8.4509619987
3 0.3146962507 8.5633205878
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.140617510301652
@@ 3 2 -107.062639913169889
@@ 3 3 -107.058510810872534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3315 %
Double Excitation Contribution : 9.6685 %
||T1||/||T2|| : 3.0566
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 | | 0.804386 |
| 1 3 | 2 1 | 142 | | -0.430657 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.080572 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.065541 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.089849 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.077231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9259
Printed all single excitations greater than 0.190086
Printed all double excitations greater than 0.062188
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0065 %
Double Excitation Contribution : 8.9935 %
||T1||/||T2|| : 3.1811
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 | | 0.737318 |
| 3 1 | 2 4 | 95 | | -0.515663 |
| 3 1 | 3 4 | 96 | | 0.238050 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.073339 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | 0.060102 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.072275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.190795
Printed all double excitations greater than 0.059978
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0071 %
Double Excitation Contribution : 8.9929 %
||T1||/||T2|| : 3.1812
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 | | -0.214145 |
| 1 3 | 2 1 | 142 | | -0.332309 |
| 1 3 | 3 1 | 143 | | -0.736250 |
| 1 3 | 4 1 | 144 | | -0.324897 |
| 1 3 | 7 1 | 147 | | 0.289029 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 41 3 4 | 71 209 | 40839 | 0.071559 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | 40870 | 0.080675 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | 40874 | -0.068025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.190795
Printed all double excitations greater than 0.059976
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= 0.314696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232600 6.329363
2 0.310574 8.451161
3 0.314703 8.563497
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.058504336035512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3421 %
Double Excitation Contribution : 9.6579 %
||T1||/||T2|| : 3.0585
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 | | 0.804431 |
| 1 3 | 2 1 | 142 | | -0.430693 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.080505 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.065512 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.089783 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.077199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9260
Printed all single excitations greater than 0.190097
Printed all double excitations greater than 0.062154
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0156 %
Double Excitation Contribution : 8.9844 %
||T1||/||T2|| : 3.1828
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 | | 0.737374 |
| 3 1 | 2 4 | 95 | | -0.515670 |
| 3 1 | 3 4 | 96 | | 0.238051 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.073282 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | 0.060075 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.072218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.190804
Printed all double excitations greater than 0.059948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0160 %
Double Excitation Contribution : 8.9840 %
||T1||/||T2|| : 3.1829
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 | | -0.214179 |
| 1 3 | 2 1 | 142 | | -0.332318 |
| 1 3 | 3 1 | 143 | | -0.736282 |
| 1 3 | 4 1 | 144 | | -0.324901 |
| 1 3 | 7 1 | 147 | | 0.289042 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 41 3 4 | 71 209 | 40839 | 0.071502 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | 40870 | 0.080618 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | 40874 | -0.068000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.190805
Printed all double excitations greater than 0.059947
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= 0.310574
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232608 6.329587
2 0.310580 8.451320
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.062626759390071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3599 %
Double Excitation Contribution : 9.6401 %
||T1||/||T2|| : 3.0616
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 | | 0.804509 |
| 1 3 | 2 1 | 142 | | -0.430740 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.080366 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.065456 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.089667 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.077150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9260
Printed all single excitations greater than 0.190116
Printed all double excitations greater than 0.062097
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0309 %
Double Excitation Contribution : 8.9691 %
||T1||/||T2|| : 3.1858
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 | | 0.737449 |
| 3 1 | 2 4 | 95 | | -0.515689 |
| 3 1 | 3 4 | 96 | | 0.238089 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.073172 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | 0.060029 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.072104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.190820
Printed all double excitations greater than 0.059897
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.232608
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232820 6.335363
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.232820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232820 6.335363
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 -107.140386746294496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6699 %
Double Excitation Contribution : 9.3301 %
||T1||/||T2|| : 3.1174
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 | | 0.805844 |
| 1 3 | 2 1 | 142 | | -0.431497 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.078075 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.064468 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.087673 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.076275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9270
Printed all single excitations greater than 0.190441
Printed all double excitations greater than 0.061090
*******************************************************************************
--------------------------
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= 0.313405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2311813291 6.2907639683
2 0.3089379193 8.4066284184
3 0.3116114499 8.4793788882
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.142025732492129
@@ 3 2 -107.064269142319432
@@ 3 3 -107.061595611666249
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4803 %
Double Excitation Contribution (+/-): 1.0389 % / 2.4808 %
||T1||/||T2|| : 5.2356
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 | | 0.821243 |
| 1 3 | 2 1 | 142 | | -0.450462 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.041060 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.045023 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.039010 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.037621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.196449
Printed all double excitations greater than 0.037522
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7025 %
Double Excitation Contribution (+/-): 1.0229 % / 2.2747 %
||T1||/||T2|| : 5.4153
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 | | 0.743724 |
| 3 1 | 2 4 | 95 | | -0.533615 |
| 3 1 | 3 4 | 96 | | 0.253713 |
| 3 1 | 4 4 | 97 | | -0.197600 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.036340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.196675
Printed all double excitations greater than 0.036318
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7624 %
Double Excitation Contribution (+/-): 0.9533 % / 2.2843 %
||T1||/||T2|| : 5.4669
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 | | -0.247423 |
| 1 3 | 2 1 | 142 | | -0.328773 |
| 1 3 | 3 1 | 143 | | -0.729721 |
| 1 3 | 4 1 | 144 | | -0.345350 |
| 1 3 | 7 1 | 147 | | 0.320857 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.038920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.196736
Printed all double excitations greater than 0.035987
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= 0.311611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231191 6.291021
2 0.308945 8.406828
3 0.311617 8.479539
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.061589741171019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4836 %
Double Excitation Contribution (+/-): 1.0378 % / 2.4786 %
||T1||/||T2|| : 5.2381
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 | | 0.821254 |
| 1 3 | 2 1 | 142 | | -0.450482 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.041032 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.044997 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.038997 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.037592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.196452
Printed all double excitations greater than 0.037504
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7053 %
Double Excitation Contribution (+/-): 1.0218 % / 2.2729 %
||T1||/||T2|| : 5.4177
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 | | 0.743751 |
| 3 1 | 2 4 | 95 | | -0.533623 |
| 3 1 | 3 4 | 96 | | 0.253710 |
| 3 1 | 4 4 | 97 | | -0.197591 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.036316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.196678
Printed all double excitations greater than 0.036303
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7651 %
Double Excitation Contribution (+/-): 0.9524 % / 2.2825 %
||T1||/||T2|| : 5.4693
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 | | -0.247452 |
| 1 3 | 2 1 | 142 | | -0.328779 |
| 1 3 | 3 1 | 143 | | -0.729746 |
| 1 3 | 4 1 | 144 | | -0.345349 |
| 1 3 | 7 1 | 147 | | 0.320856 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.038897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.196739
Printed all double excitations greater than 0.035971
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= 0.308945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231198 6.291227
2 0.308951 8.406995
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.064255683533275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4885 %
Double Excitation Contribution (+/-): 1.0361 % / 2.4754 %
||T1||/||T2|| : 5.2419
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 | | 0.821281 |
| 1 3 | 2 1 | 142 | | -0.450495 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.040988 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.044955 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.038980 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.037548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.196457
Printed all double excitations greater than 0.037478
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7095 %
Double Excitation Contribution (+/-): 1.0203 % / 2.2702 %
||T1||/||T2|| : 5.4213
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 | | 0.743775 |
| 3 1 | 2 4 | 95 | | -0.533635 |
| 3 1 | 3 4 | 96 | | 0.253711 |
| 3 1 | 4 4 | 97 | | -0.197579 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.036279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.196682
Printed all double excitations greater than 0.036279
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.231198
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231359 6.295594
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.231359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231361 6.295643
Converged root to diff. -0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.141846429751013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6208 %
Double Excitation Contribution (+/-): 0.9895 % / 2.3897 %
||T1||/||T2|| : 5.3472
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 | | 0.821653 |
| 1 3 | 2 1 | 142 | | -0.450888 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.039796 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.043892 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.038491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.196592
Printed all double excitations greater than 0.036765
*******************************************************************************
--------------------------
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= 0.370641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2938483358 7.9960199659
2 0.2951719818 8.0320382047
3 0.3677071331 10.0058200748
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.079358725756819
@@ 4 2 -107.078035079794049
@@ 4 3 -107.005499928517494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7280 %
Double Excitation Contribution : 9.2720 %
||T1||/||T2|| : 3.1281
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 | | 0.526324 |
| 2 3 | 2 1 | 97 | | -0.357900 |
| 3 2 | 1 1 | 65 | | 0.526324 |
| 3 2 | 2 1 | 66 | | -0.357900 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.013045 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.015536 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.013365 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.029381 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037547 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.057955 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.029832 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.049443 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.033551 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.023674 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.012516 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.015607 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012983 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.028515 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035547 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.052832 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.027081 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.042455 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.027093 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.019000 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012372 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.018605 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.019750 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025429 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.037926 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.020887 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.033304 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.020703 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.016360 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.018915 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.016483 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.025166 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.034949 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.020026 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.023974 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.026723 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.028515 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.035547 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.052832 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.027081 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.042455 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.027093 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.019000 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.013668 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | -0.012295 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.017782 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.022456 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.015539 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.016456 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.018605 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.016360 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.012698 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.016857 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.014539 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.013462 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.019995 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.018915 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.016483 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.025166 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.034949 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.020026 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.023974 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026723 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.019549 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024460 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.034419 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.019498 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.028845 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.016033 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013414 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.016857 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.014539 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.013045 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.015536 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.013365 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.012372 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.029381 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037547 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.057955 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.029832 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.049443 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.033551 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.023674 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.019549 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024460 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.034419 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.019498 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.028845 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.016033 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.013668 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | -0.012295 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.017782 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.022456 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.015539 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.016456 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.015490 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.012698 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.013462 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.019995 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.012516 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.015607 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012983 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.013414 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.019750 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025429 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.037926 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.020887 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.033304 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.020703 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.015490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.190503
Printed all double excitations greater than 0.012180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9066 %
Double Excitation Contribution : 9.0934 %
||T1||/||T2|| : 3.1618
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 | | -0.528889 |
| 2 3 | 2 1 | 97 | | 0.356697 |
| 3 2 | 1 1 | 65 | | 0.528888 |
| 3 2 | 2 1 | 66 | | -0.356696 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.013088 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.015595 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.013418 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.028605 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037005 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.057716 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.029658 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.049436 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.033637 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.023690 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.012528 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.015616 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013012 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.028605 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035658 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.053059 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.027181 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.042671 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.027282 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.019100 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012445 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.018527 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.018002 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024177 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.036943 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.020405 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.032838 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.020503 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.016174 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.018991 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.016569 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.025265 |
| 4 1 1 1 | 5 50 1 4 | 5 218 | 65763 | -0.012110 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.035104 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.020101 |
| 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | 0.012107 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.024079 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.026834 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.028605 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.035659 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.053059 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.027181 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.042671 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.027282 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.019100 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.013587 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.012218 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.017692 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.022348 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.015475 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.016389 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.018528 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.016174 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.012452 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | 0.014922 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.013623 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.013504 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.020073 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.018991 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.016569 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.025265 |
| 3 1 2 1 | 21 35 1 3 | 85 147 | 56897 | 0.012110 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.035104 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.020101 |
| 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | -0.012107 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.024079 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026834 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.019348 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024177 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.034186 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.019290 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.028725 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.016066 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013356 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.014922 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.013623 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.013088 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.015595 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | -0.013418 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.012445 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.028605 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.037005 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.057716 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.029658 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.049436 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.033637 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.023690 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.019348 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.024177 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.034186 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.019290 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.028725 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.016066 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.013587 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | -0.012218 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.017692 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.022348 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.015474 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.016388 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.014922 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.012452 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.013504 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.020073 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.012528 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.015616 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.013012 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.013356 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.018002 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.024177 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.036943 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.020406 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.032838 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.020503 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | 0.014922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.190690
Printed all double excitations greater than 0.012062
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6946 %
Double Excitation Contribution : 9.3054 %
||T1||/||T2|| : 3.1219
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 | | 0.398394 |
| 2 3 | 2 1 | 97 | | 0.505127 |
| 3 2 | 1 1 | 65 | | 0.398460 |
| 3 2 | 2 1 | 66 | | 0.505211 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.022907 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.027952 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.045350 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.021581 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.037660 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.027670 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.017680 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.022333 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.025355 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.041448 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.018674 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.031920 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.023051 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.013866 |
| 4 1 1 1 | 13 37 4 3 | 61 149 | 57125 | 0.012404 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.025946 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.026457 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.035978 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.054339 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.028756 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.047084 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.031613 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.022827 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.015162 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.012370 |
| 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.013804 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | -0.016460 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | 0.014937 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.014838 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.015030 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.018186 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.027846 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.013123 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.018086 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.019889 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.022330 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.025351 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.041442 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.018671 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.031915 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.023047 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.013863 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.012532 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.018930 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.017683 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.015017 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.024125 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.032993 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.019794 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.023185 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.025941 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.022823 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.015159 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.012368 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.014836 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.014841 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.015033 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.018189 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.027851 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.013125 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.018089 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.019892 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | 0.014809 |
| 3 1 2 1 | 13 37 1 3 | 77 149 | 57141 | 0.012892 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.024200 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.034474 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.049019 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.026369 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.040323 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.025241 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.018409 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.022903 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.027947 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.045342 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.021578 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.037653 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.027666 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.017677 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.024196 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.034468 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.049011 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.026364 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.040316 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.025237 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.012534 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.018933 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.017686 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.015019 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.024129 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.032998 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.019798 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.023189 |
| 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.013740 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | -0.018572 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.017108 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.014833 |
| 2 1 3 1 | 12 51 1 4 | 107 219 | 65991 | 0.012401 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | 0.014806 |
| 2 1 3 1 | 28 51 1 4 | 123 219 | 66007 | 0.012890 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.018405 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.026453 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.035972 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.054330 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.028751 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.047076 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.031607 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.013801 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | -0.016457 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | 0.014935 |
| 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.013738 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | -0.018569 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.017105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.190467
Printed all double excitations greater than 0.012202
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= 0.367707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293858 7.996278
2 0.295181 8.032280
3 0.367716 10.006071
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -107.005490722188881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7385 %
Double Excitation Contribution : 9.2615 %
||T1||/||T2|| : 3.1301
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 | | 0.526354 |
| 2 3 | 2 1 | 97 | | -0.357928 |
| 3 2 | 1 1 | 65 | | 0.526354 |
| 3 2 | 2 1 | 66 | | -0.357928 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.013040 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.015532 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.013364 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.029349 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037511 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.057907 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.029810 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.049421 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.033541 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.023669 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.012514 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.015605 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012982 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.028481 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035508 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.052782 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.027057 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.042433 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.027085 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.018995 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012371 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.018601 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.019734 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025410 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.037900 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.020875 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.033292 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.020700 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.016356 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.018896 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.016466 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.025146 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.034926 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.020016 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.023964 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.026715 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.028481 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.035508 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.052782 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.027057 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.042433 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.027085 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.018995 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.013657 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | -0.012284 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.017771 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.022444 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.015533 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.016451 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.018601 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.016356 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.012694 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.016850 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.014535 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.013445 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.019974 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.018896 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.016466 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.025146 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.034926 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.020016 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.023964 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026715 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.019531 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024439 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.034394 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.019483 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.028834 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.016031 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013411 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.016850 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.014535 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.013040 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.015532 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.013364 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.012371 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.029349 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037511 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.057907 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.029810 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.049421 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.033541 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.023669 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.019531 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024439 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.034394 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.019483 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.028834 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.016031 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.013657 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | -0.012284 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.017771 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.022444 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.015533 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.016451 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.015484 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.012694 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.013445 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.019974 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.012514 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.015605 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012982 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.013411 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.019734 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025410 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.037900 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.020875 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.033292 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.020700 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.015484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.190514
Printed all double excitations greater than 0.012173
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9174 %
Double Excitation Contribution : 9.0826 %
||T1||/||T2|| : 3.1639
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 | | -0.528948 |
| 2 3 | 2 1 | 97 | | 0.356690 |
| 3 2 | 1 1 | 65 | | 0.528948 |
| 3 2 | 2 1 | 66 | | -0.356690 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.013083 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.015591 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.013416 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.028570 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036966 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.057668 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.029635 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.049417 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.033630 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.023685 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.012526 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.015614 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013012 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.028570 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035618 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.053009 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.027156 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.042649 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.027274 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.019094 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012443 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.018522 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.017980 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024153 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.036914 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.020390 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.032824 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.020498 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.016170 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.018972 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.016552 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.025246 |
| 4 1 1 1 | 5 50 1 4 | 5 218 | 65763 | -0.012102 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.035084 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.020092 |
| 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | 0.012102 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.024070 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.026828 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.028570 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.035618 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.053009 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.027156 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.042649 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.027274 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.019094 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.013574 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.012207 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.017679 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.022334 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.015467 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.016382 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.018522 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.016170 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.012449 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | 0.014917 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.013621 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.013485 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.020052 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.018972 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.016552 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.025246 |
| 3 1 2 1 | 21 35 1 3 | 85 147 | 56897 | 0.012102 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.035084 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.020092 |
| 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | -0.012102 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.024070 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026828 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.019328 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024153 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.034156 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.019274 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.028710 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.016061 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013352 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.014917 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.013621 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.013083 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.015591 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | -0.013416 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.012443 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.028570 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.036966 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.057668 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.029635 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.049417 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.033630 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.023685 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.019328 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.024153 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.034156 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.019274 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.028710 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.016061 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.013574 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | -0.012207 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.017679 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.022334 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.015467 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.016382 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.014917 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.012449 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.013485 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.020052 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.012526 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.015614 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.013012 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.013352 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.017980 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.024153 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.036914 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.020390 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.032824 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.020498 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | 0.014917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.190701
Printed all double excitations greater than 0.012055
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7066 %
Double Excitation Contribution : 9.2934 %
||T1||/||T2|| : 3.1242
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 | | 0.398422 |
| 2 3 | 2 1 | 97 | | 0.505158 |
| 3 2 | 1 1 | 65 | | 0.398488 |
| 3 2 | 2 1 | 66 | | 0.505242 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.022876 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.027917 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.045305 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.021561 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.037642 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.027662 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.017675 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.022301 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.025320 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.041403 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.018657 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.031902 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.023042 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.013861 |
| 4 1 1 1 | 13 37 4 3 | 61 149 | 57125 | 0.012400 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.025939 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.026427 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.035945 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.054295 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.028736 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.047064 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.031606 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.022820 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.015159 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.012369 |
| 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.013795 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | -0.016450 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | 0.014932 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.014821 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.015015 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.018169 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.027827 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.013115 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.018077 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.019882 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.022298 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.025315 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.041397 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.018654 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.031897 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.023038 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.013859 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.012517 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.018912 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.017665 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.015001 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.024107 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.032972 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.019786 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.023176 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.025934 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.022816 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.015157 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.012367 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.014817 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.014824 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.015017 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.018172 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.027831 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.013118 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.018080 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.019886 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | 0.014806 |
| 3 1 2 1 | 13 37 1 3 | 77 149 | 57141 | 0.012890 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.024170 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.034439 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.048975 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.026345 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.040303 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.025235 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.018404 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.022873 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.027912 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.045298 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.021557 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.037636 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.027657 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.017672 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.024166 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.034433 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.048967 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.026341 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.040296 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.025231 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.012519 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.018915 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.017668 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.015003 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.024111 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.032978 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.019789 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.023180 |
| 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.013733 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | -0.018559 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.017103 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.014814 |
| 2 1 3 1 | 12 51 1 4 | 107 219 | 65991 | 0.012398 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | 0.014803 |
| 2 1 3 1 | 28 51 1 4 | 123 219 | 66007 | 0.012888 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.018401 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.026422 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.035939 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.054286 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.028732 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.047056 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.031601 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.013792 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | -0.016448 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | 0.014930 |
| 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.013731 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | -0.018556 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.017100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.190480
Printed all double excitations greater than 0.012194
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= 0.295181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293975 7.999466
2 0.295287 8.035158
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= 0.295287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293975 7.999466
2 0.295287 8.035158
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 -107.077920422430935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9891 %
Double Excitation Contribution : 9.0109 %
||T1||/||T2|| : 3.1777
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 | | 0.527112 |
| 2 3 | 2 1 | 97 | | -0.358327 |
| 3 2 | 1 1 | 65 | | 0.527112 |
| 3 2 | 2 1 | 66 | | -0.358327 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.012946 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.015489 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.013396 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.028594 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036605 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.056762 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.029241 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.048916 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.033412 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.023564 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.012499 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.015611 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013040 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.027610 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034472 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.051492 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.026416 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.041868 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.026948 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.018881 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012372 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.018530 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.019332 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024909 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.037235 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.020549 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.032980 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.020625 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.016284 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.018356 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.016092 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.024641 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.034376 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.019808 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.023779 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.026622 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.027610 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.034472 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.051492 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.026416 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.041868 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.026948 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.018881 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.013302 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.017455 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.022119 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.015385 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.016334 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.018530 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.016284 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.012626 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.016704 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.014471 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.012880 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.019385 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.018356 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.016092 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.024641 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.034376 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.019808 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.023779 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026622 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.019079 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.023884 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.033660 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.019128 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.028489 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.015956 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013335 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.016704 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.014471 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.012946 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.015489 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.013396 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.012372 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.028594 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036605 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.056762 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.029241 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.048916 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.033412 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.023564 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.019079 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.023884 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.033660 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.019128 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.028489 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.015956 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.013302 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.017455 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.022119 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.015385 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.016334 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.015335 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.012626 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.012880 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.019385 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.012499 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.015611 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013040 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.013335 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.019332 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.024909 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.037235 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.020549 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.032980 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.020625 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.015335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9397
Printed all single excitations greater than 0.190776
Printed all double excitations greater than 0.012007
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1748 %
Double Excitation Contribution : 8.8252 %
||T1||/||T2|| : 3.2142
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 | | -0.529747 |
| 2 3 | 2 1 | 97 | | 0.357027 |
| 3 2 | 1 1 | 65 | | 0.529747 |
| 3 2 | 2 1 | 66 | | -0.357027 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.012989 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.015549 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.013450 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.027677 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.035982 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.056495 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.029045 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.048907 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.033502 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.023579 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.012511 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.015620 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013071 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.027677 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034560 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.051701 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.026507 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.042083 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.027139 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.018981 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012447 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.018451 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.017435 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.023575 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.036221 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.020044 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.032503 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.020419 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.016093 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.018433 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.016178 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.024743 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.034535 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.019885 |
| 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | 0.012021 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.023887 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.026738 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.027677 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.034560 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.051701 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.026507 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.042083 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.027139 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.018981 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.013223 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.011906 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.017366 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.022011 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.015319 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.016264 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.018451 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.016093 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.012389 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | 0.014765 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.013566 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.012922 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.019465 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.018433 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.016178 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.024743 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.034535 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.019885 |
| 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | -0.012021 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.023887 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026738 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.018857 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.023575 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.033405 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.018908 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.028362 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.015984 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013273 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.014765 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.013566 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.012989 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.015549 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | -0.013450 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.012447 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.027677 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.035982 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.056495 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.029045 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.048907 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.033502 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.023579 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.018857 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.023575 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.033405 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.018908 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.028362 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.015984 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.013223 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | -0.011906 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.017366 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.022011 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.015319 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.016264 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.014765 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.012389 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.012922 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.019465 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.012511 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.015620 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.013071 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.013273 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.017435 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.023575 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.036221 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.020044 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.032503 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.020419 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | 0.014765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.190971
Printed all double excitations greater than 0.011883
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.293975
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293977 7.999525
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.079229899764684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9928 %
Double Excitation Contribution : 9.0072 %
||T1||/||T2|| : 3.1784
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 | | 0.527124 |
| 2 3 | 2 1 | 97 | | -0.358336 |
| 3 2 | 1 1 | 65 | | 0.527124 |
| 3 2 | 2 1 | 66 | | -0.358336 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.012944 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.015489 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.013397 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.028582 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036591 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.056741 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.029231 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.048904 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.033408 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.023561 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.012498 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.015611 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013040 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.027598 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034457 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.051473 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.026406 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.041858 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.026945 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.018878 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012372 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.018530 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.019326 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024905 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.037225 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.020546 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.032975 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.020624 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.016283 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.018348 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.016084 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.024634 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.034366 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.019804 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.023774 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.026619 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.027598 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.034457 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.051473 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.026406 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.041858 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.026945 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.018878 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.013299 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.017452 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.022115 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.015384 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.016333 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.018530 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.016283 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.012628 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.016705 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.014472 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.012874 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.019379 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.018348 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.016084 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.024634 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.034366 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.019804 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.023774 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026619 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.019073 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.023878 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.033650 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.019124 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.028486 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.015956 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013334 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.016705 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.014472 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.012944 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.015489 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.013397 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.012372 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.028582 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036591 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.056741 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.029231 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.048904 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.033408 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.023561 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.019073 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.023878 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.033650 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.019124 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.028486 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.015956 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.013299 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.017452 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.022115 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.015384 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.016333 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.015336 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.012628 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.012874 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.019379 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.012498 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.015611 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013040 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.013334 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.019326 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.024905 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.037225 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.020546 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.032975 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.020624 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.015336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9397
Printed all single excitations greater than 0.190780
Printed all double excitations greater than 0.012005
*******************************************************************************
--------------------------
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= 0.369969
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2918548425 7.9417742519
2 0.2950029388 8.0274383100
3 0.3672541165 9.9934928663
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.081352219126245
@@ 4 2 -107.078204122819145
@@ 4 3 -107.005952945110209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8848 %
Double Excitation Contribution (+/-): 0.7932 % / 2.3220 %
||T1||/||T2|| : 5.5768
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 | | 0.534982 |
| 2 3 | 2 1 | 97 | | -0.372048 |
| 3 2 | 1 1 | 65 | | 0.534984 |
| 3 2 | 2 1 | 66 | | -0.372046 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.007879 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.014395 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018624 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.029090 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.014945 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024980 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.017031 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.011996 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007930 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.013304 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.007938 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017148 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.020998 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.026198 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.009849 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.013374 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.018346 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021315 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.011692 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.013716 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007957 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.009578 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008268 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009686 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.009299 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012461 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.019166 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.010517 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017095 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.010762 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008439 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.008987 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.009604 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.007503 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.008319 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.011783 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.012791 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.015859 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.017740 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.009106 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.010190 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.010422 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.012181 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011594 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013589 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.013304 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017147 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.026198 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.013374 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021315 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.013716 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.009578 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | 0.007185 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.008291 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.009277 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.010169 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.011675 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.007267 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.008092 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.007301 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.008559 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008268 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.009686 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.008440 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.008331 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007727 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.009540 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.010175 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.008987 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.009604 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.007503 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.008319 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.011783 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.012791 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.015859 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.017740 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.009107 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.010190 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.010423 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.012181 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011594 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013589 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.008258 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011356 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.011470 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.016937 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.009607 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012234 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014629 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.008290 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.008331 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007728 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.007879 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.014395 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018624 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.029090 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.014945 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024980 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.017031 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.011996 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.007938 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.008258 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011356 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.016937 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.009607 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014629 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.008290 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.007185 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.008291 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.009277 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.010169 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.011675 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.007267 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.008091 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.007301 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.008559 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.009540 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.010175 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007930 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.009299 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012461 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.019166 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.010518 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.017095 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.010762 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.020998 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.011470 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.009849 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018346 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.012234 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.011692 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9339
Printed all single excitations greater than 0.196860
Printed all double excitations greater than 0.007060
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7675 %
Double Excitation Contribution (+/-): 0.8290 % / 2.4035 %
||T1||/||T2|| : 5.4713
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 | | -0.545289 |
| 2 3 | 2 1 | 97 | | 0.367794 |
| 3 2 | 1 1 | 65 | | 0.545292 |
| 3 2 | 2 1 | 66 | | -0.367796 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.008040 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.015205 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019431 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.030027 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.015444 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.025635 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.017422 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.012282 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008104 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.013652 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008405 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017594 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.021949 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.026840 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.010308 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.013698 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.019147 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021768 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.012093 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.013964 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008271 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.009755 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008170 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009569 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.010100 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012989 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.019467 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.010673 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017128 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.010696 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008417 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.009199 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.009821 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.007671 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.008518 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.012044 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.013059 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.016206 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.018116 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.009278 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.010377 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.010628 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.012421 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011811 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.013842 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.013652 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017594 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.026840 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.013698 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.021768 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.013964 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.009755 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.008253 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.009210 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.010087 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.011569 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.007207 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.008013 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.007224 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008469 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.008170 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.009569 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.008417 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | -0.008551 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007492 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.009767 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.010404 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.009199 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.009821 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.007671 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.008518 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.012044 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.013059 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.016206 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.018116 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.009278 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.010377 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.010628 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.012421 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011811 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013842 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.008264 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011401 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.011790 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.016890 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.009644 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012605 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014525 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.008125 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.008551 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007492 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.008040 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.015205 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.019431 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.030027 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.015444 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.025635 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.017421 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.012281 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.008405 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.008264 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.011401 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.016890 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.009644 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.014525 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.008125 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.008253 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.009210 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.010087 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.011569 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.007207 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.008013 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.007224 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.008469 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.009767 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.010404 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008104 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.010100 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.012989 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.019467 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.010673 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.017128 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.010696 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.021949 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.011790 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.010308 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.019147 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.012604 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.012093 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.008271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9429
Printed all single excitations greater than 0.196741
Printed all double excitations greater than 0.007192
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5143 %
Double Excitation Contribution (+/-): 1.0405 % / 2.4452 %
||T1||/||T2|| : 5.2620
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 | | 0.420697 |
| 2 3 | 2 1 | 97 | | 0.511551 |
| 3 2 | 1 1 | 65 | | 0.420952 |
| 3 2 | 2 1 | 66 | | 0.511877 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.011798 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.015343 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.024032 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.011712 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.019993 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.014573 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.009380 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.011023 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.025631 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014619 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.021150 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.022040 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.013503 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.010435 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.015561 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.017042 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.010493 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.012129 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.011176 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.013150 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.014005 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.017237 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.027379 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.014098 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.023687 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.016036 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.011495 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.007661 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | (-) 57836 | 0.008324 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | (-) 57840 | -0.007470 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.007588 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.007812 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.007921 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.009034 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.009611 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.013382 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.014690 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.008188 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.009553 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.008945 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.010505 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.011017 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014610 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.022027 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.010429 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.017032 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.012122 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | 0.008899 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.009607 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | (+) 66046 | 0.008111 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | (-) 66046 | -0.009007 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.007570 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.011046 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.012245 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.014768 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.016712 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.008887 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.010030 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.009988 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.011744 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.011169 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.013142 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.011488 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.007656 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.007623 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.007841 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.007592 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.007817 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.007926 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.009040 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.009617 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.013390 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.014699 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.008193 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.009559 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.008950 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.010512 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | -0.007494 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.013603 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.015606 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.021895 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.024619 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.012595 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.017157 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.020175 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.010889 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.012813 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.007571 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.009231 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.011791 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.015334 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.024018 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.011705 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.019981 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.014564 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.009375 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.025615 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.013595 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.015596 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.024603 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.012587 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.020162 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.012805 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | 0.008905 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | -0.009614 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | (+) 57180 | 0.008116 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | (-) 57180 | -0.009013 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.007574 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.011053 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.012253 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.014777 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.016722 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.008893 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.010036 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.009994 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.011751 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | 0.009436 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | -0.008647 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.007618 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.007837 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | -0.007490 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.009225 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.013997 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.017225 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.027361 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.014088 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.023672 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.016026 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.021138 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.021881 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.013494 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | (-) 66671 | 0.008319 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | 0.009430 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.015551 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.017145 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | -0.008642 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.010487 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.010882 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.007566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.196483
Printed all double excitations greater than 0.007468
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= 0.367254
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291863 7.941992
2 0.295013 8.027721
3 0.367266 9.993822
Converged root to diff. -0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -107.005940851856820
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8886 %
Double Excitation Contribution (+/-): 0.7922 % / 2.3192 %
||T1||/||T2|| : 5.5803
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 | | 0.534985 |
| 2 3 | 2 1 | 97 | | -0.372072 |
| 3 2 | 1 1 | 65 | | 0.534989 |
| 3 2 | 2 1 | 66 | | -0.372072 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.007877 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.014376 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018603 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.029066 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.014934 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024970 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.017027 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.011994 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007930 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.013285 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.007927 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017127 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.020972 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.026172 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.009839 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.013363 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.018333 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021304 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.011687 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.013711 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007954 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.009576 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008266 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009685 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.009290 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012450 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.019153 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.010509 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017090 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.010760 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008438 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.008977 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.009593 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.007495 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.008309 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.011771 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.012781 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.015847 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.017727 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.009101 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.010184 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.010418 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.012176 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011591 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013585 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.013285 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017127 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.026172 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.013363 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021304 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.013711 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.009576 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | 0.007179 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.008286 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.009271 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.010164 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.011669 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.007264 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.008089 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.007299 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.008556 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008266 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.009685 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.008438 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.008328 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007726 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.009527 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.010163 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.008977 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.009593 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.007495 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.008309 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.011771 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.012781 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.015847 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.017727 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.009101 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.010184 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.010418 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.012176 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011591 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013585 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.008248 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011344 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.011460 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.016924 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.009600 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012227 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014623 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.008288 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.008328 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007726 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.007877 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.014376 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018603 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.029066 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.014934 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024970 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.017027 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.011994 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.007926 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.008249 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011344 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.016924 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.009600 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014623 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.008288 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.007179 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.008286 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.009271 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.010164 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.011669 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.007264 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.008089 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.007299 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.008556 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.009527 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.010163 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007930 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.009290 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012450 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.019153 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.010509 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.017090 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.010760 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.020972 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.011460 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.009839 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018333 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.012227 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.011687 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9339
Printed all single excitations greater than 0.196864
Printed all double excitations greater than 0.007056
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7714 %
Double Excitation Contribution (+/-): 0.8279 % / 2.4007 %
||T1||/||T2|| : 5.4748
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 | | -0.545323 |
| 2 3 | 2 1 | 97 | | 0.367782 |
| 3 2 | 1 1 | 65 | | 0.545322 |
| 3 2 | 2 1 | 66 | | -0.367781 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.008038 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.015189 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019411 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.030002 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.015433 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.025625 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.017418 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.012278 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008103 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.013633 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008394 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017573 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.021925 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.026816 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.010297 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.013686 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.019135 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021758 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.012089 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.013961 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008268 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.009753 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008168 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009566 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.010091 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012978 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.019452 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.010666 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017121 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.010693 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008415 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.009189 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.009811 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.007662 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.008509 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.012034 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.013050 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.016196 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.018105 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.009274 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.010373 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.010624 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.012416 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011808 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.013839 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.013633 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017573 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.026816 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.013686 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.021758 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.013961 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.009753 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.008246 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.009203 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.010080 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.011562 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.007204 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.008010 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.007221 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008465 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.008168 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.009566 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.008415 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | -0.008549 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007490 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.009756 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.010393 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.009189 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.009811 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.007662 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.008509 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.012034 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.013050 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.016196 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.018105 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.009274 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.010373 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.010624 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.012416 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011808 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013839 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.008253 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011389 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.011776 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.016876 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.009637 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012596 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014519 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.008123 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.008549 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007490 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.008038 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.015189 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.019411 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.030002 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.015433 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.025625 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.017418 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.012278 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.008394 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.008253 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.011389 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.016876 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.009637 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.014519 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.008123 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.008246 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.009203 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.010080 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.011562 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.007204 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.008010 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.007221 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.008465 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.009756 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.010393 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008103 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.010091 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.012978 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.019453 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.010666 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.017121 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.010693 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.021925 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.011776 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.010297 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.019135 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.012596 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.012089 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.008268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9429
Printed all single excitations greater than 0.196745
Printed all double excitations greater than 0.007187
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5191 %
Double Excitation Contribution (+/-): 1.0389 % / 2.4420 %
||T1||/||T2|| : 5.2658
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 | | 0.420735 |
| 2 3 | 2 1 | 97 | | 0.511547 |
| 3 2 | 1 1 | 65 | | 0.420988 |
| 3 2 | 2 1 | 66 | | 0.511872 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.011781 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.015327 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.024009 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.011700 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.019985 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.014569 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.009378 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.011006 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.025597 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014601 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.021128 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.022016 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.013491 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.010424 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.015554 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.017032 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.010490 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.012125 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.011172 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.013147 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.013992 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.017218 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.027356 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.014086 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.023676 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.016031 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.011491 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.007659 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | (-) 57836 | 0.008319 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | (-) 57840 | -0.007468 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.007578 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.007803 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.007913 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.009026 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.009603 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.013372 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.014680 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.008184 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.009549 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.008942 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.010502 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.010999 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014592 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.022002 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.010418 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.017022 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.012118 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | 0.008890 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.009598 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | (+) 66046 | 0.008102 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | (-) 66046 | -0.008998 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.007562 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.011038 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.012235 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.014758 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.016701 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.008883 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.010025 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.009983 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.011738 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.011165 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.013138 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.011484 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.007654 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.007613 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.007832 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.007583 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.007808 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.007917 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.009032 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.009609 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.013380 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.014689 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.008189 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.009554 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.008948 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.010509 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | -0.007492 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.013587 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.015587 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.021873 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.024597 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.012584 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.017146 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.020165 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.010885 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.012809 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.007568 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.009228 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.011774 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.015318 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.023994 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.011693 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.019973 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.014560 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.009373 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.025581 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.013579 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.015577 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.024581 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.012576 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.020152 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.012801 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | 0.008896 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | -0.009604 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | (+) 57180 | 0.008107 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | (-) 57180 | -0.009004 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.007566 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.011045 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.012243 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.014768 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.016712 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.008889 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.010031 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.009989 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.011746 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | 0.009431 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | -0.008644 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.007608 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.007827 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | -0.007487 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.009222 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.013983 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.017207 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.027338 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.014076 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.023661 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.016021 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.021116 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.021859 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.013483 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | (-) 66671 | 0.008314 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | (-) 66675 | -0.007463 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | 0.009425 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.015545 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.017135 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | -0.008639 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.010484 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.010878 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.007563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.196488
Printed all double excitations greater than 0.007463
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= 0.295013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291930 7.943818
2 0.295119 8.030608
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= 0.295119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291931 7.943847
2 0.295121 8.030638
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.078086534862564
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9870 %
Double Excitation Contribution (+/-): 0.7650 % / 2.2480 %
||T1||/||T2|| : 5.6736
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 | | 0.535175 |
| 2 3 | 2 1 | 97 | | -0.372216 |
| 3 2 | 1 1 | 65 | | 0.535175 |
| 3 2 | 2 1 | 66 | | -0.372216 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.007846 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.013907 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018084 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.028441 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.014620 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024687 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.016943 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.011928 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007925 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.012746 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.007628 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016538 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.020330 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.025477 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.009552 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.013014 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.018021 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.020994 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.011600 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.013626 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007889 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.009507 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008226 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009644 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.009000 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012138 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.018782 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.010323 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016917 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.010715 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008394 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.008674 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.009317 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.007304 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.008115 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.011485 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.012518 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.015541 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.017435 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.008981 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.010070 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.010312 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.012071 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011530 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013525 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.012746 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016538 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.025477 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.013014 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.020994 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.013626 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.009507 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | 0.006998 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.008108 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.009109 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.009987 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.011501 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.007180 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.008010 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.007235 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.008493 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008226 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.009644 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.008394 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.008227 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007689 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.009191 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.009862 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.008674 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.009317 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.007304 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.008115 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.011485 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.012518 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.015541 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.017435 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.008981 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.010070 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.010312 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.012071 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011530 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013525 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.007920 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010998 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.011135 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.016519 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.009397 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012039 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014434 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.008245 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.008227 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007689 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.007846 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.013907 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018084 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.028441 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.014620 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024687 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.016943 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.011928 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.007628 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.007920 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010998 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.016519 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.009397 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014434 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.008245 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.006998 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.008108 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.009109 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.009987 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.011501 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.007180 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.008010 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.007234 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.008493 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.009191 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.009862 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007925 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.009000 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012138 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.018782 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.010323 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.016917 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.010715 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.020330 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.011135 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.009552 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018021 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.012039 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.011600 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9338
Printed all single excitations greater than 0.196964
Printed all double excitations greater than 0.006943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8720 %
Double Excitation Contribution (+/-): 0.7991 % / 2.3289 %
||T1||/||T2|| : 5.5650
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 | | -0.545652 |
| 2 3 | 2 1 | 97 | | 0.367866 |
| 3 2 | 1 1 | 65 | | 0.545651 |
| 3 2 | 2 1 | 66 | | -0.367866 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.008010 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.014786 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018924 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.029383 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.015123 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.025342 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.017337 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.012213 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008099 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.013091 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008085 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016981 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.021270 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.026118 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.010001 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.013332 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.018815 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021445 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.012002 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.013880 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008201 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.009683 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008124 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009522 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.009870 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012702 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.019086 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.010485 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016943 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.010644 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008369 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.008874 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.009527 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.007468 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.008314 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.011743 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.012782 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.015884 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.017810 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.009154 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.010259 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.010518 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.012312 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011749 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.013781 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.013091 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016981 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.026118 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.013332 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.021445 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.013880 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.009683 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.008062 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.009036 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.009897 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.011387 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.007117 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.007928 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.007153 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008399 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.008124 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.009522 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.008369 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | -0.008455 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007447 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.009412 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.010085 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.008874 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.009527 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.007468 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.008314 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.011743 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.012782 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.015884 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.017810 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.009154 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.010259 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.010518 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.012312 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011749 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013781 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.007927 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011052 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.011445 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.016473 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.009438 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012402 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014326 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.008078 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.008455 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007447 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.008010 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.014786 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018924 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.029383 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.015123 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.025342 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.017337 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.012213 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.008085 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.007927 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.011052 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.016473 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.009438 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.014326 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.008078 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.008062 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.009036 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.009897 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.011387 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.007117 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.007928 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.007153 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.008399 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.009412 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.010085 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008099 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.009870 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.012702 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.019086 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.010485 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.016943 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.010644 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.021270 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.011445 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.010001 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.018815 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.012402 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.012002 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.008201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9429
Printed all single excitations greater than 0.196847
Printed all double excitations greater than 0.007074
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291937 7.944002
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.081270339541973
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9907 %
Double Excitation Contribution (+/-): 0.7639 % / 2.2454 %
||T1||/||T2|| : 5.6772
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 | | 0.535186 |
| 2 3 | 2 1 | 97 | | -0.372233 |
| 3 2 | 1 1 | 65 | | 0.535186 |
| 3 2 | 2 1 | 66 | | -0.372232 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.007845 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.013891 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018065 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.028417 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.014607 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024674 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.016939 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.011924 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007924 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.012728 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.007616 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016518 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.020305 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.025453 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.009540 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.013002 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.018007 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.020984 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.011596 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.013623 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007886 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.009504 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008224 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009642 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.008989 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012127 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.018767 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.010316 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016910 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.010713 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008392 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.008663 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.009306 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.007294 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.008106 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.011476 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.012508 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.015529 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.017424 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.008977 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.010066 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.010308 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.012066 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011527 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013521 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.012728 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016518 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.025453 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.013002 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.020984 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.013623 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.009504 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | 0.006992 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.008102 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.009102 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.009981 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.011494 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.007177 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.008007 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.007232 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.008490 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008224 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.009642 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.008392 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.008223 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007687 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.009181 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.009852 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.008663 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.009306 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.007294 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.008106 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.011476 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.012508 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.015529 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.017424 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.008977 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.010066 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.010308 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.012066 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011527 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013521 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.007909 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010987 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.011123 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.016506 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.009390 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012031 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014428 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.008243 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.008223 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007687 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.007845 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.013891 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018065 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.028417 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.014607 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024674 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.016939 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.011924 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.007616 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.007909 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010987 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.016506 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.009390 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014428 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.008243 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.006992 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.008102 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.009102 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.009981 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.011494 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.007177 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.008007 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.007232 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.008490 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.009181 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.009852 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007924 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.008989 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012127 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.018767 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.010316 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.016910 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.010713 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.020305 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.011123 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.009540 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018007 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.012031 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.011596 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9338
Printed all single excitations greater than 0.196968
Printed all double excitations greater than 0.006939
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9888902805
Total MP2 energy: -107.3626203897
Total CC2 energy: -107.3672696136
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2125484 | 5.78374 | 46648.978 | 91.59 |
| ^1A1 | 2 | 0.2621250 | 7.13278 | 57529.785 | 91.83 |
| ^1A1 | 3 | 0.2667504 | 7.25865 | 58544.934 | 90.69 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2114725 | 5.75446 | 46412.856 | 96.69 |
| ^3A1 | 2 | 0.2581386 | 7.02431 | 56654.878 | 97.18 |
| ^3A1 | 3 | 0.2611759 | 7.10696 | 57321.487 | 97.03 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1988502 | 5.41099 | 43642.580 | 91.41 |
| ^1B1 | 2 | 0.2766377 | 7.52770 | 60714.967 | 91.73 |
| ^1B1 | 3 | 0.2800257 | 7.61989 | 61458.539 | 91.68 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1984730 | 5.40073 | 43559.790 | 96.83 |
| ^3B1 | 2 | 0.2758095 | 7.50516 | 60533.196 | 96.84 |
| ^3B1 | 3 | 0.2779732 | 7.56404 | 61008.064 | 96.91 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1988502 | 5.41099 | 43642.580 | 91.41 |
| ^1B2 | 2 | 0.2766377 | 7.52770 | 60714.967 | 91.73 |
| ^1B2 | 3 | 0.2800257 | 7.61989 | 61458.539 | 91.68 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1984730 | 5.40073 | 43559.790 | 96.83 |
| ^3B2 | 2 | 0.2758095 | 7.50516 | 60533.196 | 96.84 |
| ^3B2 | 3 | 0.2779732 | 7.56404 | 61008.064 | 96.91 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2621252 | 7.13279 | 57529.835 | 91.51 |
| ^1A2 | 2 | 0.2633476 | 7.16605 | 57798.112 | 91.76 |
| ^1A2 | 3 | 0.3285303 | 8.93976 | 72104.069 | 91.17 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2611739 | 7.10690 | 57321.053 | 97.03 |
| ^3A2 | 2 | 0.2631294 | 7.16011 | 57750.224 | 96.90 |
| ^3A2 | 3 | 0.3282719 | 8.93273 | 72047.352 | 96.63 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.1547212279
2 ^1A1 -107.1051446215
3 ^1A1 -107.1005192635
1 ^3A1 -107.1557970817
2 ^3A1 -107.1091309933
3 ^3A1 -107.1060937009
1 ^1B1 -107.1684193857
2 ^1B1 -107.0906318671
3 ^1B1 -107.0872439022
1 ^3B1 -107.1687966068
2 ^3B1 -107.0914600782
3 ^3B1 -107.0892964173
1 ^1B2 -107.1684193857
2 ^1B2 -107.0906318671
3 ^1B2 -107.0872439022
1 ^3B2 -107.1687966068
2 ^3B2 -107.0914600782
3 ^3B2 -107.0892964173
1 ^1A2 -107.1051443964
2 ^1A2 -107.1039220340
3 ^1A2 -107.0387392998
1 ^3A2 -107.1060956780
2 ^3A2 -107.1041402291
3 ^3A2 -107.0389977228
Total SCF energy: -106.9888902805
Total RSTAR energy: -107.3672696136
Total CCSD energy: -107.3619094733
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2538733 | 6.90824 | 55718.752 | 95.24 |
| ^1A1 | 2 | 0.2963128 | 8.06308 | 65033.134 | 95.14 |
| ^1A1 | 3 | 0.3114405 | 8.47473 | 68353.278 | 95.00 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2507418 | 6.82303 | 55031.454 | 98.35 |
| ^3A1 | 2 | 0.2881790 | 7.84175 | 63247.972 | 98.53 |
| ^3A1 | 3 | 0.2933723 | 7.98307 | 64387.785 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2368090 | 6.44390 | 51973.566 | 95.06 |
| ^1B1 | 2 | 0.3142644 | 8.55157 | 68973.055 | 95.27 |
| ^1B1 | 3 | 0.3171635 | 8.63046 | 69609.343 | 95.19 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2344605 | 6.37999 | 51458.132 | 98.35 |
| ^3B1 | 2 | 0.3118454 | 8.48575 | 68442.158 | 98.41 |
| ^3B1 | 3 | 0.3134049 | 8.52818 | 68784.420 | 98.41 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2368090 | 6.44390 | 51973.566 | 95.06 |
| ^1B2 | 2 | 0.3142644 | 8.55157 | 68973.055 | 95.27 |
| ^1B2 | 3 | 0.3171635 | 8.63046 | 69609.343 | 95.19 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2344605 | 6.37999 | 51458.132 | 98.35 |
| ^3B2 | 2 | 0.3118454 | 8.48575 | 68442.158 | 98.41 |
| ^3B2 | 3 | 0.3134049 | 8.52818 | 68784.420 | 98.41 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2963139 | 8.06311 | 65033.381 | 95.00 |
| ^1A2 | 2 | 0.2975506 | 8.09676 | 65304.814 | 95.22 |
| ^1A2 | 3 | 0.3706407 | 10.08565 | 81346.237 | 95.18 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2933709 | 7.98303 | 64387.472 | 98.45 |
| ^3A2 | 2 | 0.2971769 | 8.08660 | 65222.799 | 98.38 |
| ^3A2 | 3 | 0.3699695 | 10.06738 | 81198.918 | 98.36 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.1080361589
2 ^1A1 -107.0655967087
3 ^1A1 -107.0504690187
1 ^3A1 -107.1111677180
2 ^3A1 -107.0737305038
3 ^3A1 -107.0685371373
1 ^1B1 -107.1251004805
2 ^1B1 -107.0476451093
3 ^1B1 -107.0447459648
1 ^3B1 -107.1274489712
2 ^3B1 -107.0500640535
3 ^3B1 -107.0485045905
1 ^1B2 -107.1251004805
2 ^1B2 -107.0476451093
3 ^1B2 -107.0447459648
1 ^3B2 -107.1274489712
2 ^3B2 -107.0500640535
3 ^3B2 -107.0485045905
1 ^1A2 -107.0655955821
2 ^1A2 -107.0643588441
3 ^1A2 -106.9912687423
1 ^3A2 -107.0685385629
2 ^3A2 -107.0647325340
3 ^3A2 -106.9919399792
Total SCF energy: -106.9888902805
Total RSTAR energy: -107.3619094733
Total CC3 energy: -107.3732070616
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2483889 | 6.75900 | 54515.055 | 90.61 |
| ^1A1 | 2 | 0.2939751 | 7.99947 | 64520.068 | 91.31 |
| ^1A1 | 3 | 0.3053639 | 8.30937 | 67019.619 | 89.71 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2462691 | 6.70132 | 54049.820 | 96.37 |
| ^3A1 | 2 | 0.2876772 | 7.82809 | 63137.846 | 97.15 |
| ^3A1 | 3 | 0.2919361 | 7.94399 | 64072.570 | 96.99 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2328203 | 6.33536 | 51098.152 | 90.67 |
| ^1B1 | 2 | 0.3105803 | 8.45132 | 68164.497 | 91.03 |
| ^1B1 | 3 | 0.3147027 | 8.56350 | 69069.264 | 91.02 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2313606 | 6.29564 | 50777.789 | 96.62 |
| ^3B1 | 2 | 0.3089514 | 8.40699 | 67806.989 | 96.71 |
| ^3B1 | 3 | 0.3116173 | 8.47954 | 68392.096 | 96.77 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2328203 | 6.33536 | 51098.152 | 90.67 |
| ^1B2 | 2 | 0.3105803 | 8.45132 | 68164.497 | 91.03 |
| ^1B2 | 3 | 0.3147027 | 8.56350 | 69069.264 | 91.02 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2313606 | 6.29564 | 50777.789 | 96.62 |
| ^3B2 | 2 | 0.3089514 | 8.40699 | 67806.989 | 96.71 |
| ^3B2 | 3 | 0.3116173 | 8.47954 | 68392.096 | 96.77 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2939772 | 7.99953 | 64520.529 | 90.99 |
| ^1A2 | 2 | 0.2952866 | 8.03516 | 64807.926 | 91.17 |
| ^1A2 | 3 | 0.3677163 | 10.00607 | 80704.407 | 90.71 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2919367 | 7.94400 | 64072.704 | 96.99 |
| ^3A2 | 2 | 0.2951205 | 8.03064 | 64771.468 | 96.87 |
| ^3A2 | 3 | 0.3672662 | 9.99382 | 80605.615 | 96.52 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.1248181926
2 ^1A1 -107.0792319978
3 ^1A1 -107.0678432046
1 ^3A1 -107.1269379595
2 ^3A1 -107.0855298674
3 ^3A1 -107.0812709488
1 ^1B1 -107.1403867463
2 ^1B1 -107.0626267594
3 ^1B1 -107.0585043360
1 ^3B1 -107.1418464298
2 ^3B1 -107.0642556835
3 ^3B1 -107.0615897412
1 ^1B2 -107.1403867463
2 ^1B2 -107.0626267594
3 ^1B2 -107.0585043360
1 ^3B2 -107.1418464298
2 ^3B2 -107.0642556835
3 ^3B2 -107.0615897412
1 ^1A2 -107.0792298998
2 ^1A2 -107.0779204224
3 ^1A2 -107.0054907222
1 ^3A2 -107.0812703395
2 ^3A2 -107.0780865349
3 ^3A2 -107.0059408519
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 67481.070 17494.570
Date and time (Linux) : Thu Jan 23 12:23:54 2020
Host name : nazare073.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 18 hours 44 minutes 48 seconds
Total wall time used in DALTON: 4 hours 51 minutes 37 seconds
Date and time (Linux) : Thu Jan 23 12:23:54 2020
Host name : nazare073.cluster
Reference in New Issue Copy Permalink