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BSE-PES/Data/diatomics/LIF/QZ-FC/lif_lif-18.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 21:03:35 2020
Host name : nazare077.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ-FC
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
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.800
*******************************************************************
*********** 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 0.48545441 Isotope 1
3 : 0.00000000 0.00000000 -1.31454559 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 12.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.3145455933
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4854544067
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 : 0.952519 0.000000
Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 0.952519
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 4.648794 0.000000 1.000000 0.000000
IC 4.648794 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 108711.85 MHz ( 3.626237 cm-1)
@ Nuclear repulsion energy : 15.000000000000 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 0.42545288 1.08139329 3.60713973
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 4.13 seconds
Total CPU time used in HERMIT: 4.42 seconds
Total wall time used in HERMIT: 1.12 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
-26.383914 -2.750428 -1.457488 -0.612589 -0.179786
-0.104995
Huckel EWMO eigenvalues for symmetry : 2
-0.743120 -0.116880
Huckel EWMO eigenvalues for symmetry : 3
-0.743120 -0.116880
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 21:03:36 2020
Host name : nazare077.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
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.15 seconds
WALL time used in FORMSUP is 0.57 seconds
@ 1 -106.346408453 2.57D+00 -1.06D+02 4 1 1 0
Virial theorem: -V/T = 1.954115
@ MULPOP Li 0.85; F -0.85;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.560177321 7.06D-01 -2.14D-01 4 1 1 0
Virial theorem: -V/T = 1.986346
@ MULPOP Li 0.57; F -0.57;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.586725764 2.82D-01 -2.65D-02 4 1 1 0
Virial theorem: -V/T = 1.975728
@ MULPOP Li 0.56; F -0.56;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.592766655 7.62D-02 -6.04D-03 4 1 1 0
Virial theorem: -V/T = 1.980151
@ MULPOP Li 0.52; F -0.52;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -106.593918033 2.22D-02 -1.15D-03 4 1 1 0
Virial theorem: -V/T = 1.979827
@ MULPOP Li 0.51; F -0.51;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -106.594057301 4.95D-03 -1.39D-04 4 1 1 0
Virial theorem: -V/T = 1.979881
@ MULPOP Li 0.51; F -0.51;
-----------------------------------------------------------------------------
@ 7 -106.594063602 9.73D-04 -6.30D-06 4 1 1 0
Virial theorem: -V/T = 1.979897
@ MULPOP Li 0.51; F -0.51;
-----------------------------------------------------------------------------
@ 8 -106.594063752 1.85D-04 -1.49D-07 4 1 1 0
Virial theorem: -V/T = 1.979898
@ MULPOP Li 0.51; F -0.51;
-----------------------------------------------------------------------------
@ 9 -106.594063757 3.30D-05 -5.82D-09 4 1 1 0
Virial theorem: -V/T = 1.979897
@ MULPOP Li 0.51; F -0.51;
-----------------------------------------------------------------------------
@ 10 -106.594063758 5.56D-06 -1.69D-10 4 1 1 0
Virial theorem: -V/T = 1.979897
@ MULPOP Li 0.51; F -0.51;
-----------------------------------------------------------------------------
@ 11 -106.594063758 8.53D-07 -3.61D-12 4 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -106.594063757562 8.53D-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 -26.13268816 -2.48098949 -1.38450482 -0.49720583 0.00872583
0.04441768 0.06962262 0.13796329 0.17505241 0.19064124
0.21102905 0.34935866 0.43901197 0.44832128 0.47577872
0.50682860 0.57269952 0.74351226 0.89259781 0.99617337
1.01216699 1.04381740 1.20776344 1.27060964
2 B1 -0.58647851 0.03596624 0.12741391 0.19296288 0.34053874
0.46258367 0.50246605 0.56127447 0.72092572 0.97711517
1.16358975 1.26665328 1.37590497 1.37721689 1.42692874
1.65072967 2.03380140 2.66251499 3.39516192 4.18612512
4.81950446
3 B2 -0.58647851 0.03596624 0.12741391 0.19296288 0.34053874
0.46258367 0.50246605 0.56127447 0.72092572 0.97711517
1.16358975 1.26665328 1.37590497 1.37721689 1.42692874
1.65072967 2.03380140 2.66251499 3.39516192 4.18612512
4.81950446
4 A2 0.17505241 0.47577872 0.50682860 1.01216699 1.20776344
1.27060964 1.33241603 1.99772838 2.51707036 4.87845892
6.05043198 11.99831221 12.04396710 15.24552442 15.56021255
31.94768182
E(LUMO) : 0.00872583 au (symmetry 1)
- E(HOMO) : -0.49720583 au (symmetry 1)
------------------------------------------
gap : 0.50593166 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.446 0.894
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.594063757562
@ Nuclear repulsion: 15.000000000000
@ Electronic energy: -121.594063757562
@ Final gradient norm: 0.000000852805
Date and time (Linux) : Wed Jan 22 21:03:37 2020
Host name : nazare077.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.0003 0.9669 0.1968 -0.0305 -0.0096 0.0225 -0.0455
2 Li :s 0.0005 0.0751 -0.2386 0.3902 -0.1058 0.0483 0.0678
3 Li :s 0.0017 0.0018 -0.0513 -0.1858 -13.6058 12.1769 -38.1912
4 Li :s 0.0029 -0.0354 -0.0468 0.1989 23.4384 -27.8894 64.4462
5 Li :s -0.0001 0.0014 0.0016 -0.0090 -3.2528 3.0213 -6.1282
6 Li :pz 0.0002 0.0328 -0.1032 0.2302 0.0125 0.0059 -0.0219
7 Li :pz 0.0021 -0.1956 0.1591 -0.1452 -0.3870 -3.2134 -1.5923
8 Li :pz 0.0001 -0.0065 0.0041 -0.0341 -0.1352 -1.1884 -1.1578
9 Li :pz -0.0000 0.0012 -0.0008 0.0048 0.5191 1.4065 0.7210
10 Li :dxx -0.0001 -0.0022 0.0083 -0.0220 0.0371 0.0412 0.0842
11 Li :dyy -0.0001 -0.0022 0.0083 -0.0220 0.0371 0.0412 0.0842
12 Li :dzz 0.0001 -0.0071 -0.0034 0.0038 -0.0456 -0.4303 -0.1589
13 Li :dxx -0.0006 0.0017 0.0070 0.0236 -0.0982 0.5837 -0.0893
14 Li :dyy -0.0006 0.0017 0.0070 0.0236 -0.0982 0.5837 -0.0893
15 Li :dzz -0.0004 0.0077 0.0064 0.0513 0.0706 1.2878 0.2775
16 Li :dxx -0.0004 0.0049 0.0077 -0.0254 -2.5337 3.2080 -7.0264
17 Li :dyy -0.0004 0.0049 0.0077 -0.0254 -2.5337 3.2080 -7.0264
18 Li :dzz -0.0004 0.0051 0.0056 -0.0457 -2.5692 3.0527 -7.0471
19 Li :fxxz -0.0001 0.0146 -0.0125 0.0101 0.0203 0.1644 0.0672
20 Li :fyyz -0.0001 0.0146 -0.0125 0.0101 0.0203 0.1644 0.0672
21 Li :fzzz -0.0001 0.0119 -0.0145 0.0150 0.0015 0.0591 0.0054
22 Li :fxxz -0.0002 0.0148 -0.0131 0.0146 0.0515 0.3451 0.1909
23 Li :fyyz -0.0002 0.0148 -0.0131 0.0146 0.0515 0.3451 0.1909
24 Li :fzzz -0.0002 0.0151 -0.0132 0.0117 0.0563 0.3594 0.2027
25 Li :g500 0.0000 0.0001 0.0004 -0.0023 0.0068 0.0001 0.0120
26 Li :g500 0.0000 0.0002 0.0007 -0.0046 0.0137 0.0001 0.0239
27 Li :g500 0.0000 -0.0007 0.0009 -0.0073 -0.0037 -0.0810 -0.0206
28 Li :g500 0.0000 0.0001 0.0004 -0.0023 0.0068 0.0001 0.0120
29 Li :g500 0.0000 -0.0007 0.0009 -0.0073 -0.0037 -0.0810 -0.0206
30 Li :g500 0.0000 -0.0013 0.0004 -0.0052 -0.0127 -0.0920 -0.0399
31 F :s 1.0018 -0.0053 0.0082 0.0010 -0.0004 0.0020 0.0002
32 F :s 0.0086 0.2291 -0.9282 0.0515 0.0196 -0.0213 -0.0292
33 F :s 0.0004 -0.0066 0.0077 -0.0288 0.0030 -0.0275 -0.0111
34 F :s -0.0028 -0.0132 -0.0054 -0.0062 -0.0063 -0.0247 -0.0494
35 F :s -0.0049 0.0381 -0.0347 0.0573 0.3744 2.7040 1.5238
36 F :pz 0.0004 -0.1388 -0.0198 -0.9883 0.0396 -0.0479 -0.0496
37 F :pz -0.0008 -0.0146 0.0095 -0.0413 -0.0025 0.0774 0.0031
38 F :pz 0.0003 0.0525 -0.0049 0.1520 0.0052 -0.3369 -0.0231
39 F :pz 0.0002 0.0152 0.0099 -0.0680 -0.0744 -0.5475 -0.3591
46 F :dxx 0.0002 -0.0057 0.0014 -0.0238 -0.0004 -0.0319 -0.0160
47 F :dyy 0.0002 -0.0057 0.0014 -0.0238 -0.0004 -0.0319 -0.0160
48 F :dzz 0.0001 -0.0013 -0.0029 -0.0202 0.0015 -0.0040 -0.0147
52 F :fxxz -0.0000 -0.0038 0.0025 -0.0161 -0.0009 0.0249 -0.0013
53 F :fyyz -0.0000 -0.0038 0.0025 -0.0161 -0.0009 0.0249 -0.0013
54 F :fzzz 0.0000 -0.0062 0.0032 -0.0190 -0.0013 0.0251 -0.0011
Orbital 8 9 10 11 12 13 14
1 Li :s 0.0219 0.0000 -0.0527 0.0199 -0.0332 -0.1097 0.2215
2 Li :s 0.0470 0.0000 -0.2088 0.1968 0.0525 -0.3942 0.3113
3 Li :s 22.1557 -0.0000 -52.4273 36.5330 -32.4055 65.9128 2.0661
4 Li :s -52.5611 0.0000 90.1749 -48.7318 87.8641 -91.4701 -21.9129
5 Li :s 3.6535 -0.0000 -5.7647 3.0869 -4.1974 4.4470 0.9340
6 Li :pz -0.0126 -0.0000 0.0442 -0.0212 -0.0224 0.0717 -0.0089
7 Li :pz -7.1596 -0.0000 0.4863 7.1785 16.3582 11.6194 -8.4117
8 Li :pz -2.6897 -0.0000 0.0996 2.7644 2.9988 1.8776 -0.3216
9 Li :pz 1.1183 -0.0000 -0.0194 -0.8781 -0.7462 -0.4513 0.0427
10 Li :dxx -0.0328 0.4222 -0.1589 -0.3426 -0.1183 0.3610 0.0215
11 Li :dyy -0.0328 -0.4222 -0.1589 -0.3426 -0.1183 0.3610 0.0215
12 Li :dzz -0.5903 -0.0000 0.4281 1.3017 1.3087 1.3661 -1.4558
13 Li :dxx 1.8872 -1.8949 0.4634 -0.1436 -3.3357 -3.6823 0.5364
14 Li :dyy 1.8872 1.8949 0.4634 -0.1436 -3.3357 -3.6823 0.5364
15 Li :dzz 1.3284 0.0000 -1.8835 -3.9928 -2.7108 -3.5678 4.9324
16 Li :dxx 5.9521 0.9229 -10.8536 5.2002 -11.0303 11.4165 3.2134
17 Li :dyy 5.9521 -0.9229 -10.8536 5.2002 -11.0303 11.4165 3.2134
18 Li :dzz 6.6466 0.0000 -9.8094 6.3158 -11.6001 11.0803 2.3884
19 Li :fxxz 0.3520 0.0118 -0.0739 -0.4214 -0.7499 -0.3391 -0.1464
20 Li :fyyz 0.3520 -0.0118 -0.0739 -0.4214 -0.7499 -0.3391 -0.1464
21 Li :fzzz 0.1408 0.0000 -0.0302 -0.1021 -0.2928 -0.0643 -0.0840
22 Li :fxxz 0.7847 -0.0301 0.0128 -0.8117 -1.8220 -1.4073 1.2916
23 Li :fyyz 0.7847 0.0301 0.0128 -0.8117 -1.8220 -1.4073 1.2916
24 Li :fzzz 0.7840 0.0000 -0.0670 -0.9726 -1.7580 -1.1646 0.2594
25 Li :g500 -0.0465 0.1439 -0.0582 -0.0644 0.0405 0.1476 0.0706
26 Li :g500 -0.0930 0.0000 -0.1163 -0.1287 0.0810 0.2953 0.1413
27 Li :g500 -0.1127 0.1447 0.0523 0.2189 0.1947 0.4385 -0.3985
28 Li :g500 -0.0465 -0.1439 -0.0582 -0.0644 0.0405 0.1476 0.0706
29 Li :g500 -0.1127 -0.1447 0.0523 0.2189 0.1947 0.4385 -0.3985
30 Li :g500 -0.0876 -0.0000 0.1124 0.3147 0.2024 0.3336 -0.5119
31 F :s 0.0107 -0.0000 0.0061 0.0057 -0.0233 -0.0188 0.0365
32 F :s 0.1163 -0.0000 0.0267 -0.0521 0.0596 0.0193 0.1566
33 F :s -0.1276 -0.0000 -0.0870 -0.0659 0.3100 0.2881 -0.5525
34 F :s -0.0945 -0.0000 -0.2221 -0.1735 0.4767 0.9861 -2.4032
35 F :s 6.5135 0.0000 0.7227 -5.3931 -15.3672 -13.0844 15.7660
36 F :pz -0.0079 0.0000 -0.0522 -0.1060 0.0888 -0.0262 0.0532
37 F :pz 0.2063 -0.0000 -0.0449 -0.1150 -0.4238 -0.0687 -0.1595
38 F :pz -0.8804 0.0000 0.1970 0.5430 1.7987 0.3198 0.5995
39 F :pz -1.1630 -0.0000 0.0151 1.3471 2.7685 2.2169 -1.2973
40 F :dxx -0.0033 0.0003 -0.0027 -0.0022 0.0084 0.0066 -0.0137
41 F :dyy -0.0033 -0.0003 -0.0027 -0.0022 0.0084 0.0066 -0.0137
42 F :dzz -0.0041 -0.0000 -0.0015 -0.0026 0.0110 0.0094 -0.0136
43 F :dxx -0.0105 0.0003 -0.0067 -0.0041 0.0256 0.0215 -0.0414
44 F :dyy -0.0105 -0.0003 -0.0067 -0.0041 0.0256 0.0215 -0.0414
45 F :dzz -0.0073 -0.0000 -0.0064 -0.0055 0.0170 0.0218 -0.0435
46 F :dxx -0.1315 -0.0004 -0.0990 -0.0583 0.3434 0.3822 -0.7949
47 F :dyy -0.1315 0.0004 -0.0990 -0.0583 0.3434 0.3822 -0.7949
48 F :dzz -0.0608 -0.0000 -0.1060 -0.1063 0.2003 0.3495 -0.8141
52 F :fxxz 0.0678 -0.0004 -0.0153 -0.0343 -0.1391 -0.0148 -0.0456
53 F :fyyz 0.0678 0.0004 -0.0153 -0.0343 -0.1391 -0.0148 -0.0456
54 F :fzzz 0.0681 -0.0000 -0.0166 -0.0339 -0.1403 -0.0170 -0.0476
56 F :g500 -0.0020 -0.0000 -0.0019 -0.0013 0.0049 0.0050 -0.0106
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.1085 0.0011 0.0295 -0.0123 0.0582 -0.0046 -0.0000
2 Li :px 0.0884 -0.0811 -0.1754 -0.3438 0.8785 1.4886 0.0000
3 Li :px -0.0128 0.7139 2.3356 1.1737 -2.5075 0.1105 0.0000
4 Li :px 0.0020 -1.3859 -1.2311 -0.4724 0.8044 -0.0334 -0.0000
5 Li :dxz -0.0339 0.0890 -0.1767 0.8947 0.4125 0.8702 0.0000
6 Li :dxz 0.0288 -0.2801 1.0760 -3.9610 -2.7319 -3.2148 0.0000
7 Li :dxz -0.0162 0.1429 -0.6134 1.7807 0.6854 0.7936 0.0000
8 Li :fxxx -0.0095 0.0057 0.0158 0.0025 -0.0500 0.0921 -0.0850
9 Li :fxyy -0.0095 0.0057 0.0158 0.0025 -0.0500 0.0921 0.2550
10 Li :fxzz -0.0188 0.0237 0.0589 0.0573 -0.1381 -0.1276 0.0000
11 Li :fxxx -0.0101 -0.0362 -0.1073 -0.0344 0.2941 -0.3478 0.2650
12 Li :fxyy -0.0101 -0.0362 -0.1073 -0.0344 0.2941 -0.3478 -0.7949
13 Li :fxzz -0.0069 -0.0342 -0.0920 -0.1510 0.1986 0.9509 -0.0000
14 Li :g500 -0.0021 0.0221 -0.0806 0.2936 0.1931 0.3391 -0.0055
15 Li :g500 -0.0021 0.0221 -0.0806 0.2936 0.1931 0.3391 0.0165
16 Li :g500 -0.0038 0.0276 -0.0668 0.2988 0.1593 0.3952 0.0000
17 F :px -0.9043 0.0483 -0.1171 -0.1153 -0.2046 0.0399 0.0000
18 F :px -0.0021 0.0211 0.0373 0.0879 -0.0698 -0.3516 0.0000
19 F :px 0.0312 -0.0937 -0.1603 -0.3927 0.2960 1.4835 -0.0000
20 F :px -0.0235 -0.0359 -0.1884 0.1365 0.3789 -2.3307 -0.0000
23 F :dxz 0.0240 0.0040 0.0212 0.0091 -0.0431 -0.0558 0.0000
27 F :fxxx -0.0041 0.0093 0.0146 0.0395 -0.0279 -0.1413 0.0020
28 F :fxyy -0.0041 0.0093 0.0146 0.0395 -0.0279 -0.1413 -0.0061
29 F :fxzz -0.0109 0.0102 0.0147 0.0391 -0.0324 -0.1367 0.0000
Orbital 8 9 10 11
1 Li :px -0.0955 0.2982 -0.0202 0.0532
2 Li :px 1.6844 3.6308 9.5084 -6.4445
3 Li :px -1.2673 1.9101 -0.0479 0.2007
4 Li :px 0.3499 -0.5028 0.0263 -0.0586
5 Li :dxz -1.8317 -0.5613 2.7072 1.1993
6 Li :dxz 8.5635 4.9855 -3.5878 -9.7967
7 Li :dxz -1.4821 -0.6436 0.6974 0.9856
8 Li :fxxx -0.0173 0.0606 -0.2609 0.4352
9 Li :fxyy -0.0173 0.0606 -0.2609 0.4352
10 Li :fxzz -0.1970 0.3423 0.4893 -0.7355
11 Li :fxxx 0.0147 -0.7420 -0.7647 0.3530
12 Li :fxyy 0.0147 -0.7420 -0.7647 0.3530
13 Li :fxzz 0.6778 -0.2475 0.3410 0.2328
14 Li :g500 -0.5891 -0.3217 0.7029 0.7172
15 Li :g500 -0.5891 -0.3217 0.7029 0.7172
16 Li :g500 -0.5860 -0.2125 0.9025 0.7083
17 F :px -0.2477 -0.2657 0.0815 -0.3278
18 F :px -0.3756 0.0114 -0.4156 0.1331
19 F :px 1.6198 -0.0465 1.8403 -0.7549
20 F :px -1.7186 -2.9929 -8.9445 5.1660
21 F :dxz 0.0015 -0.0064 -0.0093 0.0112
22 F :dxz 0.0060 0.0015 0.0064 -0.0383
23 F :dxz 0.0120 0.1030 0.2139 -0.4355
27 F :fxxx -0.1614 -0.0039 -0.1889 0.0900
28 F :fxyy -0.1614 -0.0039 -0.1889 0.0900
29 F :fxzz -0.1646 0.0017 -0.1899 0.1053
30 F :g500 0.0002 -0.0042 -0.0073 0.0116
31 F :g500 0.0002 -0.0042 -0.0073 0.0116
32 F :g500 0.0002 -0.0042 -0.0071 0.0121
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.1085 0.0011 0.0295 -0.0123 0.0582 -0.0046 0.0000
2 Li :py 0.0884 -0.0811 -0.1754 -0.3438 0.8785 1.4886 0.0000
3 Li :py -0.0128 0.7139 2.3356 1.1737 -2.5075 0.1105 0.0000
4 Li :py 0.0020 -1.3859 -1.2311 -0.4724 0.8044 -0.0334 -0.0000
5 Li :dyz -0.0339 0.0890 -0.1767 0.8947 0.4125 0.8702 0.0000
6 Li :dyz 0.0288 -0.2801 1.0760 -3.9610 -2.7319 -3.2148 0.0000
7 Li :dyz -0.0162 0.1429 -0.6134 1.7807 0.6854 0.7936 -0.0000
8 Li :fxxy -0.0095 0.0057 0.0158 0.0025 -0.0500 0.0921 0.2550
9 Li :fyyy -0.0095 0.0057 0.0158 0.0025 -0.0500 0.0921 -0.0850
10 Li :fyzz -0.0188 0.0237 0.0589 0.0573 -0.1381 -0.1276 0.0000
11 Li :fxxy -0.0101 -0.0362 -0.1073 -0.0344 0.2941 -0.3478 -0.7949
12 Li :fyyy -0.0101 -0.0362 -0.1073 -0.0344 0.2941 -0.3478 0.2650
13 Li :fyzz -0.0069 -0.0342 -0.0920 -0.1510 0.1986 0.9509 -0.0000
14 Li :g500 -0.0021 0.0221 -0.0806 0.2936 0.1931 0.3391 0.0165
15 Li :g500 -0.0021 0.0221 -0.0806 0.2936 0.1931 0.3391 -0.0055
16 Li :g500 -0.0038 0.0276 -0.0668 0.2988 0.1593 0.3952 0.0000
17 F :py -0.9043 0.0483 -0.1171 -0.1153 -0.2046 0.0399 0.0000
18 F :py -0.0021 0.0211 0.0373 0.0879 -0.0698 -0.3516 0.0000
19 F :py 0.0312 -0.0937 -0.1603 -0.3927 0.2960 1.4835 -0.0000
20 F :py -0.0235 -0.0359 -0.1884 0.1365 0.3789 -2.3307 -0.0000
23 F :dyz 0.0240 0.0040 0.0212 0.0091 -0.0431 -0.0558 0.0000
27 F :fxxy -0.0041 0.0093 0.0146 0.0395 -0.0279 -0.1413 -0.0061
28 F :fyyy -0.0041 0.0093 0.0146 0.0395 -0.0279 -0.1413 0.0020
29 F :fyzz -0.0109 0.0102 0.0147 0.0391 -0.0324 -0.1367 -0.0000
Orbital 8 9 10 11
1 Li :py -0.0955 0.2982 -0.0202 0.0532
2 Li :py 1.6844 3.6308 9.5084 -6.4445
3 Li :py -1.2673 1.9101 -0.0479 0.2007
4 Li :py 0.3499 -0.5028 0.0263 -0.0586
5 Li :dyz -1.8317 -0.5613 2.7072 1.1993
6 Li :dyz 8.5635 4.9855 -3.5878 -9.7967
7 Li :dyz -1.4821 -0.6436 0.6974 0.9856
8 Li :fxxy -0.0173 0.0606 -0.2609 0.4352
9 Li :fyyy -0.0173 0.0606 -0.2609 0.4352
10 Li :fyzz -0.1970 0.3423 0.4893 -0.7355
11 Li :fxxy 0.0147 -0.7420 -0.7647 0.3530
12 Li :fyyy 0.0147 -0.7420 -0.7647 0.3530
13 Li :fyzz 0.6778 -0.2475 0.3410 0.2328
14 Li :g500 -0.5891 -0.3217 0.7029 0.7172
15 Li :g500 -0.5891 -0.3217 0.7029 0.7172
16 Li :g500 -0.5860 -0.2125 0.9025 0.7083
17 F :py -0.2477 -0.2657 0.0815 -0.3278
18 F :py -0.3756 0.0114 -0.4156 0.1331
19 F :py 1.6198 -0.0465 1.8403 -0.7549
20 F :py -1.7186 -2.9929 -8.9445 5.1660
21 F :dyz 0.0015 -0.0064 -0.0093 0.0112
22 F :dyz 0.0060 0.0015 0.0064 -0.0383
23 F :dyz 0.0120 0.1030 0.2139 -0.4355
27 F :fxxy -0.1614 -0.0039 -0.1889 0.0900
28 F :fyyy -0.1614 -0.0039 -0.1889 0.0900
29 F :fyzz -0.1646 0.0017 -0.1899 0.1053
30 F :g500 0.0002 -0.0042 -0.0073 0.0116
31 F :g500 0.0002 -0.0042 -0.0073 0.0116
32 F :g500 0.0002 -0.0042 -0.0071 0.0121
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.8443 1.6971 0.8575 -3.0629 0.0372 0.0000 0.0484
2 Li :dxy 3.7898 -7.9053 -3.7996 11.4553 -0.8433 -0.0000 0.1875
3 Li :dxy -1.8457 1.6356 0.7489 -1.4262 0.0979 0.0000 -0.0197
4 Li :fxyz -0.0235 -0.2151 0.4509 0.0176 -0.6245 0.0000 1.5889
5 Li :fxyz 0.0601 0.6139 -1.1773 0.0099 0.2916 -0.0000 -1.0138
6 Li :g500 -0.2877 0.6024 0.2761 -1.0670 0.2018 -0.2887 0.0027
7 Li :g500 -0.2877 0.6024 0.2761 -1.0670 0.2018 0.2887 0.0027
8 Li :g500 -0.2894 0.5762 0.3339 -1.1078 -0.6239 0.0000 -0.1788
9 F :dxy -0.0005 -0.0021 0.0006 -0.0044 -0.0159 0.0000 0.0098
10 F :dxy -0.0006 0.0028 -0.0147 -0.0079 0.0238 -0.0000 0.0005
11 F :dxy 0.0007 0.0333 -0.1136 -0.0181 0.3466 0.0000 -0.0688
13 F :fxyz 0.0008 -0.0088 0.0157 0.0120 -0.0244 -0.0000 0.0292
14 F :g500 -0.0003 -0.0012 0.0026 -0.0012 -0.0121 0.0002 0.0044
15 F :g500 -0.0003 -0.0012 0.0026 -0.0012 -0.0121 -0.0002 0.0044
16 F :g500 -0.0002 -0.0015 0.0023 -0.0019 -0.0127 -0.0000 0.0042
Orbital 8 9 10
1 Li :dxy 0.8934 -0.8179 0.1347
2 Li :dxy -9.8636 -0.6280 1.8060
3 Li :dxy 0.9512 0.0582 -0.1615
4 Li :fxyz 0.1816 -1.2694 0.2616
5 Li :fxyz -0.0723 0.4298 -0.1858
6 Li :g500 1.0822 0.1421 -0.2088
7 Li :g500 1.0822 0.1421 -0.2088
8 Li :g500 1.1389 -0.3236 -0.2471
9 F :dxy -0.0044 -0.0065 -0.0411
10 F :dxy -0.0262 0.1863 -0.0070
11 F :dxy -0.1733 1.8348 -0.0464
12 F :fxyz 0.0051 0.0023 -0.0909
13 F :fxyz -0.0089 -0.0040 1.0860
14 F :g500 0.0027 -0.0355 -0.0267
15 F :g500 0.0027 -0.0355 -0.0267
16 F :g500 0.0025 -0.0334 -0.0319
Total CPU time used in SIRIUS : 2.54 seconds
Total wall time used in SIRIUS : 0.92 seconds
Date and time (Linux) : Wed Jan 22 21:03:37 2020
Host name : nazare077.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1327
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4810
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 174
Number of t2 amplitudes : 37780
Total number of amplitudes in ccsd : 37954
Iter. 1: Coupled cluster MP2 energy : -106.8844291042328791
Iter. 1: Coupled cluster CC2 energy : -106.8843358567862936
Iter. 2: Coupled cluster CC2 energy : -106.8868099820149808
Iter. 3: Coupled cluster CC2 energy : -106.8875386619250207
Iter. 4: Coupled cluster CC2 energy : -106.8874534086204591
Iter. 5: Coupled cluster CC2 energy : -106.8874535639290713
Iter. 6: Coupled cluster CC2 energy : -106.8875003400614645
Iter. 7: Coupled cluster CC2 energy : -106.8875036831702943
Iter. 8: Coupled cluster CC2 energy : -106.8875005270026151
Iter. 9: Coupled cluster CC2 energy : -106.8875005523769488
Iter. 10: Coupled cluster CC2 energy : -106.8875004776946156
Iter. 11: Coupled cluster CC2 energy : -106.8875004271933733
Iter. 12: Coupled cluster CC2 energy : -106.8875004493007310
Iter. 13: Coupled cluster CC2 energy : -106.8875004501040564
CC2 energy converged to within 0.10D-07 is -106.887500450104
Final 2-norm of the CC vector function: 6.61114365D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.5940637576
Total MP2 energy: -106.8844291042
Total CC2 energy: -106.8875004501
+--------------------------------------------+
! 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: 37954
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 58
Start vector guessed from diagonal
... selected element no. 59
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2172457967 5.9115588410
2 0.2955295404 8.0417678693
3 0.3248193027 8.8387828435
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.670254653441063
@@ 1 2 -106.591970909702823
@@ 1 3 -106.562681147444678
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8969 %
Double Excitation Contribution : 7.1031 %
||T1||/||T2|| : 3.6164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.732682 |
| 1 1 | 3 2 | 59 | | -0.539319 |
| 1 1 | 6 2 | 62 | | 0.193253 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.062537 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.063069 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.058469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9361
Printed all single excitations greater than 0.192766
Printed all double excitations greater than 0.053303
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7038 %
Double Excitation Contribution : 7.2962 %
||T1||/||T2|| : 3.5645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.839788 |
| 1 1 | 4 2 | 60 | | -0.384544 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.072593 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.071200 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | 6728 | 0.055326 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | 10789 | 0.055326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9325
Printed all single excitations greater than 0.192566
Printed all double excitations greater than 0.054023
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4691 %
Double Excitation Contribution : 7.5309 %
||T1||/||T2|| : 3.5041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.615252 |
| 1 1 | 3 2 | 59 | | 0.658075 |
| 1 1 | 6 2 | 62 | | -0.239851 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.062262 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | 2405 | -0.055134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9360
Printed all single excitations greater than 0.192322
Printed all double excitations greater than 0.054885
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 75734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 58
Start vector guessed from diagonal
... selected element no. 59
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2153944226 5.8611803894
2 0.2932053415 7.9785232000
3 0.3241079906 8.8194270583
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.672106027528201
@@ 1 2 -106.594295108602907
@@ 1 3 -106.563392459481946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5838 %
Double Excitation Contribution (+/-): 0.8246 % / 1.5916 %
||T1||/||T2|| : 6.3551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.740321 |
| 1 1 | 3 2 | 59 | | -0.554099 |
| 1 1 | 7 2 | 63 | | -0.200347 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | 0.008004 |
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.009340 |
| 1 1 1 1 | 24 1 2 1 | 80 1 | (+) 3161 | -0.006237 |
| 1 1 1 1 | 29 1 2 1 | 85 1 | (+) 3571 | -0.006588 |
| 1 1 1 1 | 14 3 2 1 | 70 3 | (+) 2418 | 0.006770 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009767 |
| 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | -0.006972 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.011081 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | 0.008017 |
| 1 1 1 1 | 1 15 2 1 | 57 15 | (-) 1611 | 0.006396 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.007297 |
| 1 1 1 1 | 1 25 2 1 | 57 25 | (-) 1621 | -0.006732 |
| 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | 0.006423 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.007373 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.006611 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.010676 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.025104 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.028963 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.009230 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.015133 |
| 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | 0.015346 |
| 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | 0.007336 |
| 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | -0.008581 |
| 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | -0.011719 |
| 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | -0.008015 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.015743 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.020014 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.010988 |
| 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | -0.011222 |
| 1 1 1 1 | 26 3 2 2 | 82 59 | (-) 3380 | 0.006871 |
| 1 1 1 1 | 28 3 2 2 | 84 59 | (-) 3545 | 0.008513 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | 0.006278 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.008744 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.010375 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.017528 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.020810 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.015367 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.016897 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.022455 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.026012 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.019334 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.021223 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.015987 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.018027 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.013991 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.015218 |
| 2 1 2 1 | 12 1 1 2 | 124 57 | (+) 7683 | -0.011113 |
| 2 1 2 1 | 12 1 1 2 | 124 57 | (-) 7683 | -0.012370 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.007057 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.007822 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | -0.006821 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | -0.007126 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | -0.006471 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.007101 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.011508 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.014749 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.010057 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.011238 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.015788 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.019208 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.012948 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.014363 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | -0.012169 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | -0.013935 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.010046 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.010985 |
| 2 1 2 1 | 12 3 1 2 | 124 59 | (+) 7685 | 0.007887 |
| 2 1 2 1 | 12 3 1 2 | 124 59 | (-) 7685 | 0.008839 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | 0.006889 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.008744 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.010375 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.017528 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.020810 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.015367 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.016897 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.022455 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.026012 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.019334 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.021223 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.015987 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.018027 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.013991 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.015218 |
| 3 1 3 1 | 12 1 1 2 | 155 57 | (+) 11992 | -0.011113 |
| 3 1 3 1 | 12 1 1 2 | 155 57 | (-) 11992 | -0.012370 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.007057 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.007822 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | -0.006821 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | -0.007126 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | -0.006471 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.007101 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.011508 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.014749 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.010057 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.011238 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.015788 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.019208 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.012948 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.014363 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | -0.012169 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | -0.013935 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.010046 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.010985 |
| 3 1 3 1 | 12 3 1 2 | 155 59 | (+) 11994 | 0.007887 |
| 3 1 3 1 | 12 3 1 2 | 155 59 | (-) 11994 | 0.008839 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | 0.006889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.197569
Printed all double excitations greater than 0.006218
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3152 %
Double Excitation Contribution (+/-): 0.9047 % / 1.7801 %
||T1||/||T2|| : 6.0205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.840077 |
| 1 1 | 4 2 | 60 | | -0.403830 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | -0.035267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9328
Printed all single excitations greater than 0.197297
Printed all double excitations greater than 0.032771
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9762 %
Double Excitation Contribution (+/-): 1.0132 % / 2.0106 %
||T1||/||T2|| : 5.6631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.635347 |
| 1 1 | 3 2 | 59 | | 0.666757 |
| 1 1 | 6 2 | 62 | | -0.246448 |
| 1 1 | 7 2 | 63 | | 0.203305 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | 0.007417 |
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.008413 |
| 1 1 1 1 | 8 3 2 1 | 64 3 | (+) 2019 | 0.007338 |
| 1 1 1 1 | 14 3 2 1 | 70 3 | (+) 2418 | -0.008523 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009179 |
| 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | 0.009015 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.010165 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | -0.010180 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.010984 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.034435 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.032666 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.028700 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.010264 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.013809 |
| 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | 0.013790 |
| 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | 0.007120 |
| 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | -0.010597 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.009199 |
| 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | 0.013698 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.022411 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.027099 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.009156 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.013800 |
| 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | 0.013993 |
| 1 1 1 1 | 26 3 2 2 | 82 59 | (-) 3380 | -0.007514 |
| 1 1 1 1 | 28 3 2 2 | 84 59 | (-) 3545 | -0.010755 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | -0.010000 |
| 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | 0.008865 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.009401 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.010455 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.018797 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.019839 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.016584 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.017686 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.022026 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.023166 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.019837 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.021450 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.013621 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.014871 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.012969 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.013977 |
| 2 1 2 1 | 12 1 1 2 | 124 57 | (+) 7683 | -0.010434 |
| 2 1 2 1 | 12 1 1 2 | 124 57 | (-) 7683 | -0.011502 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | -0.009411 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.009902 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.016996 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.019383 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.014893 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.016407 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.020349 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.023737 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.018538 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.020293 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.014168 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.016207 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.012935 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.014104 |
| 2 1 2 1 | 12 3 1 2 | 124 59 | (+) 7685 | -0.010310 |
| 2 1 2 1 | 12 3 1 2 | 124 59 | (-) 7685 | -0.011479 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.007163 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.008498 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.009401 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.010455 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.018797 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.019839 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.016584 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.017686 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.022026 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.023166 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.019837 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.021450 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.013621 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.014871 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.012969 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.013977 |
| 3 1 3 1 | 12 1 1 2 | 155 57 | (+) 11992 | -0.010434 |
| 3 1 3 1 | 12 1 1 2 | 155 57 | (-) 11992 | -0.011502 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | -0.009411 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.009902 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.016996 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.019383 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.014893 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.016407 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.020349 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.023737 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.018538 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.020293 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.014168 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.016207 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.012935 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.014104 |
| 3 1 3 1 | 12 3 1 2 | 155 59 | (+) 11994 | -0.010310 |
| 3 1 3 1 | 12 3 1 2 | 155 59 | (-) 11994 | -0.011479 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.007163 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.008498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.196953
Printed all double excitations greater than 0.006956
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 33
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2898486857 7.8871839496
2 0.3321793347 9.0390595036
3 0.3583107004 9.7501301345
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.597651764394925
@@ 2 2 -106.555321115387926
@@ 2 3 -106.529189749725774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8489 %
Double Excitation Contribution : 7.1511 %
||T1||/||T2|| : 3.6033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.822749 |
| 2 1 | 2 2 | 33 | | -0.451593 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.057442 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.056600 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.066759 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.068188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.192716
Printed all double excitations greater than 0.053483
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4030 %
Double Excitation Contribution : 6.5970 %
||T1||/||T2|| : 3.7628
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 | 63 | | 0.736189 |
| 1 2 | 3 1 | 65 | | -0.534344 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.059638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9116
Printed all single excitations greater than 0.193290
Printed all double excitations greater than 0.051369
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6353 %
Double Excitation Contribution : 7.3647 %
||T1||/||T2|| : 3.5466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.462587 |
| 2 1 | 2 2 | 33 | | 0.796150 |
| 2 1 | 4 2 | 35 | | 0.262399 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.062840 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | -0.063648 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | 5684 | 0.056890 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | 5715 | 0.054609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.192494
Printed all double excitations greater than 0.054276
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 33
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2888616056 7.8603241335
2 0.3299994392 8.9797415281
3 0.3574214976 9.7259336969
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.598638844502915
@@ 2 2 -106.557501010943781
@@ 2 3 -106.530078952472749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3209 %
Double Excitation Contribution (+/-): 0.8648 % / 1.8142 %
||T1||/||T2|| : 6.0271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.833659 |
| 2 1 | 2 2 | 33 | | -0.470753 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.033776 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.034575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.197303
Printed all double excitations greater than 0.032736
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7624 %
Double Excitation Contribution (+/-): 0.6874 % / 1.5502 %
||T1||/||T2|| : 6.6099
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 | 63 | | 0.740355 |
| 1 2 | 3 1 | 65 | | -0.546374 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.024553 |
| 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | 0.008947 |
| 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | 0.013015 |
| 2 1 1 1 | 11 26 1 2 | 11 82 | (-) 10865 | -0.012482 |
| 2 1 1 1 | 16 26 1 2 | 16 82 | (-) 10870 | 0.007146 |
| 2 1 1 1 | 18 26 1 2 | 18 82 | (-) 10872 | 0.009740 |
| 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.010765 |
| 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.021579 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.018602 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | -0.027463 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.022964 |
| 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | -0.019251 |
| 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | -0.016279 |
| 2 1 1 1 | 27 26 2 2 | 58 82 | (-) 10912 | 0.012261 |
| 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | 0.008334 |
| 2 1 1 1 | 22 28 1 2 | 22 84 | (-) 11144 | -0.006463 |
| 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | 0.007355 |
| 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.011538 |
| 2 1 1 1 | 4 29 1 2 | 4 85 | (-) 11260 | -0.008595 |
| 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | -0.006154 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | -0.006809 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.011153 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.014055 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.009536 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.010696 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.015320 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.018287 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | -0.012154 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.013344 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | -0.011746 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | 0.013151 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.009390 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.010194 |
| 2 1 1 1 | 4 29 2 2 | 35 85 | (+) 11291 | 0.007247 |
| 2 1 1 1 | 4 29 2 2 | 35 85 | (-) 11291 | -0.007755 |
| 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | -0.008226 |
| 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | -0.006600 |
| 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | -0.008742 |
| 2 1 1 1 | 24 42 2 2 | 55 98 | (+) 13053 | 0.006232 |
| 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | 0.007846 |
| 2 1 1 1 | 1 48 1 2 | 1 104 | (+) 13803 | 0.012187 |
| 2 1 1 1 | 3 48 1 2 | 3 104 | (+) 13805 | -0.008752 |
| 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | 0.009121 |
| 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | -0.010293 |
| 1 1 2 1 | 30 25 1 2 | 92 81 | (-) 10812 | -0.006680 |
| 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.008331 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.008626 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.010147 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.017289 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.020178 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | 0.014919 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.016400 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | 0.022097 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | -0.025105 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | 0.018548 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | -0.020134 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | 0.015592 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | -0.017152 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | 0.013280 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | -0.014333 |
| 1 1 2 1 | 27 26 1 2 | 89 82 | (+) 10943 | -0.010385 |
| 1 1 2 1 | 27 26 1 2 | 89 82 | (-) 10943 | 0.011047 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (+) 10946 | -0.006905 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | 0.007294 |
| 1 1 2 1 | 32 26 1 2 | 94 82 | (+) 10948 | -0.006812 |
| 1 1 2 1 | 32 26 1 2 | 94 82 | (-) 10948 | 0.007317 |
| 1 1 2 1 | 9 28 1 2 | 71 84 | (-) 11193 | -0.009464 |
| 1 1 2 1 | 11 28 1 2 | 73 84 | (-) 11195 | 0.011150 |
| 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | 0.016425 |
| 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | -0.016837 |
| 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | -0.009406 |
| 1 1 2 1 | 29 28 1 2 | 91 84 | (-) 11213 | 0.009032 |
| 1 1 2 1 | 36 28 1 2 | 98 84 | (-) 11220 | -0.006910 |
| 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | -0.019938 |
| 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | 0.012216 |
| 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | 0.007760 |
| 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.022720 |
| 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | -0.015368 |
| 4 1 3 1 | 7 25 1 2 | 125 81 | (-) 10845 | 0.014405 |
| 4 1 3 1 | 8 25 1 2 | 126 81 | (-) 10846 | -0.007722 |
| 4 1 3 1 | 9 25 1 2 | 127 81 | (-) 10847 | -0.015984 |
| 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | -0.024273 |
| 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | -0.006766 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.014137 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.012091 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.019088 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.015271 |
| 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | 0.014347 |
| 4 1 3 1 | 3 51 1 2 | 121 107 | (+) 14325 | -0.011844 |
| 4 1 3 1 | 5 51 1 2 | 123 107 | (+) 14327 | 0.008559 |
| 2 2 1 2 | 22 2 2 1 | 53 114 | (+) 15195 | 0.006963 |
| 2 2 1 2 | 1 5 1 1 | 1 117 | (+) 15545 | -0.006645 |
| 2 2 1 2 | 23 7 1 1 | 23 119 | (-) 15835 | 0.006061 |
| 4 2 3 2 | 15 4 1 1 | 133 116 | (+) 15543 | 0.009364 |
| 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.006061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9294
Printed all single excitations greater than 0.197750
Printed all double excitations greater than 0.005983
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1844 %
Double Excitation Contribution (+/-): 0.9286 % / 1.8871 %
||T1||/||T2|| : 5.8750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.487744 |
| 2 1 | 2 2 | 33 | | 0.804381 |
| 2 1 | 4 2 | 35 | | 0.276160 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.007050 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.007843 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.007497 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.024418 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.015967 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.012360 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.014030 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.018281 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.017686 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | 0.015565 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.017002 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.009940 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.011302 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.009828 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.010881 |
| 2 1 1 1 | 24 42 1 1 | 24 42 | (+) 5518 | -0.007931 |
| 2 1 1 1 | 24 42 1 1 | 24 42 | (-) 5518 | 0.008993 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.007456 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.008077 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.013939 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.015104 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.012970 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.013976 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.016001 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.017569 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.015652 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.016937 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.010055 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.011305 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.010059 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.010890 |
| 2 1 1 1 | 24 42 2 1 | 55 42 | (+) 5549 | -0.008109 |
| 2 1 1 1 | 24 42 2 1 | 55 42 | (-) 5549 | 0.008975 |
| 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.009188 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.031156 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.032197 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.010727 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.016328 |
| 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.016532 |
| 2 1 1 1 | 20 43 1 1 | 20 43 | (-) 5648 | -0.008121 |
| 2 1 1 1 | 22 43 1 1 | 22 43 | (-) 5650 | 0.008725 |
| 2 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.012698 |
| 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.012810 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.020915 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.019024 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.019196 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.020028 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.027566 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.022250 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.023743 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | 0.017086 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.018934 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.015746 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.016617 |
| 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | -0.007997 |
| 2 1 1 1 | 6 46 1 1 | 6 46 | (-) 6036 | -0.006721 |
| 2 1 1 1 | 2 46 2 1 | 33 46 | (+) 6063 | 0.006961 |
| 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | -0.008032 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.013237 |
| 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | -0.008541 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.013612 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | -0.007741 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.022172 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.022136 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.008346 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.010589 |
| 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | -0.010618 |
| 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | 0.008264 |
| 1 1 2 1 | 20 42 1 1 | 82 42 | (+) 5576 | -0.008707 |
| 1 1 2 1 | 20 42 1 1 | 82 42 | (-) 5576 | 0.010686 |
| 1 1 2 1 | 26 42 1 1 | 88 42 | (+) 5582 | 0.010040 |
| 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | -0.012025 |
| 1 1 2 1 | 27 42 1 1 | 89 42 | (-) 5583 | 0.006918 |
| 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | -0.007937 |
| 1 1 2 1 | 37 42 1 1 | 99 42 | (-) 5593 | -0.007202 |
| 1 1 2 1 | 41 42 1 1 | 103 42 | (+) 5597 | 0.007172 |
| 1 1 2 1 | 43 42 1 1 | 105 42 | (-) 5599 | 0.007016 |
| 1 1 2 1 | 2 43 1 1 | 64 43 | (+) 5692 | -0.012625 |
| 1 1 2 1 | 2 43 1 1 | 64 43 | (-) 5692 | 0.013460 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (+) 5695 | -0.007699 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.008272 |
| 1 1 2 1 | 7 43 1 1 | 69 43 | (+) 5697 | -0.007622 |
| 1 1 2 1 | 7 43 1 1 | 69 43 | (-) 5697 | 0.007730 |
| 1 1 2 1 | 8 43 1 1 | 70 43 | (-) 5698 | 0.006951 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.010405 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.011350 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | 0.020199 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | -0.022354 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.017463 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.018949 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.024831 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.027518 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.021674 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.023641 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | 0.016948 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | -0.018774 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.015207 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.016491 |
| 1 1 2 1 | 33 43 1 1 | 95 43 | (+) 5723 | -0.012151 |
| 1 1 2 1 | 33 43 1 1 | 95 43 | (-) 5723 | 0.013431 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (+) 5726 | -0.007453 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.008345 |
| 1 1 2 1 | 38 43 1 1 | 100 43 | (+) 5728 | -0.007445 |
| 1 1 2 1 | 38 43 1 1 | 100 43 | (-) 5728 | 0.007732 |
| 1 1 2 1 | 39 43 1 1 | 101 43 | (-) 5729 | 0.006955 |
| 1 1 2 1 | 21 45 1 1 | 83 45 | (-) 5979 | -0.007236 |
| 1 1 2 1 | 27 45 1 1 | 89 45 | (-) 5985 | 0.008066 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.018587 |
| 4 1 3 1 | 14 42 1 1 | 132 42 | (-) 5626 | -0.011094 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.019364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.197164
Printed all double excitations greater than 0.006712
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 79
Start vector guessed from diagonal
... selected element no. 33
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2898486857 7.8871839496
2 0.3321793347 9.0390595036
3 0.3583107004 9.7501301345
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.597651764394925
@@ 3 2 -106.555321115387898
@@ 3 3 -106.529189749725774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8489 %
Double Excitation Contribution : 7.1511 %
||T1||/||T2|| : 3.6033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.822749 |
| 3 1 | 2 2 | 33 | | -0.451593 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.056600 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.057442 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.066759 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.068188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.192716
Printed all double excitations greater than 0.053483
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4030 %
Double Excitation Contribution : 6.5970 %
||T1||/||T2|| : 3.7628
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 | 79 | | 0.736189 |
| 1 3 | 3 1 | 81 | | -0.534344 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.059638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9116
Printed all single excitations greater than 0.193290
Printed all double excitations greater than 0.051369
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6353 %
Double Excitation Contribution : 7.3647 %
||T1||/||T2|| : 3.5466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.462587 |
| 3 1 | 2 2 | 33 | | 0.796150 |
| 3 1 | 4 2 | 35 | | 0.262399 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.062840 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | -0.063648 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | 5684 | 0.054609 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | 5715 | 0.056890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.192494
Printed all double excitations greater than 0.054276
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 79
Start vector guessed from diagonal
... selected element no. 33
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2888616056 7.8603241335
2 0.3299994392 8.9797415281
3 0.3574214976 9.7259336969
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.598638844502915
@@ 3 2 -106.557501010943767
@@ 3 3 -106.530078952472749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3209 %
Double Excitation Contribution (+/-): 0.8648 % / 1.8142 %
||T1||/||T2|| : 6.0271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.833659 |
| 3 1 | 2 2 | 33 | | -0.470753 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.033776 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.034575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.197303
Printed all double excitations greater than 0.032736
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7624 %
Double Excitation Contribution (+/-): 0.6874 % / 1.5502 %
||T1||/||T2|| : 6.6099
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 | 79 | | 0.740355 |
| 1 3 | 3 1 | 81 | | -0.546374 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | 0.009121 |
| 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | -0.010293 |
| 3 1 1 1 | 31 46 2 2 | 62 102 | (-) 13596 | -0.006680 |
| 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.010147 |
| 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.020178 |
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.016400 |
| 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | -0.025105 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | -0.020134 |
| 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | -0.017152 |
| 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | -0.014333 |
| 3 1 1 1 | 28 47 1 2 | 28 103 | (-) 13696 | 0.011047 |
| 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | 0.007294 |
| 3 1 1 1 | 2 47 2 2 | 33 103 | (-) 13701 | 0.007317 |
| 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.010765 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.021579 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.018602 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | -0.027463 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.022964 |
| 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | -0.019251 |
| 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | -0.016279 |
| 3 1 1 1 | 28 47 2 2 | 59 103 | (-) 13727 | 0.012261 |
| 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | 0.008334 |
| 3 1 1 1 | 10 49 2 2 | 41 105 | (-) 13977 | -0.009464 |
| 3 1 1 1 | 12 49 2 2 | 43 105 | (-) 13979 | 0.011150 |
| 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | 0.016425 |
| 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | -0.016837 |
| 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | -0.009406 |
| 3 1 1 1 | 30 49 2 2 | 61 105 | (-) 13997 | 0.009032 |
| 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | 0.014347 |
| 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.011538 |
| 3 1 1 1 | 5 50 1 2 | 5 106 | (-) 14075 | -0.008595 |
| 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | -0.006154 |
| 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | -0.008226 |
| 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.007760 |
| 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.008331 |
| 4 1 2 1 | 6 49 1 2 | 68 105 | (-) 14004 | -0.006910 |
| 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | -0.019938 |
| 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | 0.012216 |
| 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.006061 |
| 1 1 3 1 | 17 46 1 2 | 95 102 | (-) 13629 | 0.014405 |
| 1 1 3 1 | 18 46 1 2 | 96 102 | (-) 13630 | -0.007722 |
| 1 1 3 1 | 19 46 1 2 | 97 102 | (-) 13631 | -0.015984 |
| 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | -0.024273 |
| 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.024553 |
| 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | 0.008947 |
| 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | 0.013015 |
| 1 1 3 1 | 37 46 1 2 | 115 102 | (-) 13649 | -0.012482 |
| 1 1 3 1 | 42 46 1 2 | 120 102 | (-) 13654 | 0.007146 |
| 1 1 3 1 | 44 46 1 2 | 122 102 | (-) 13656 | 0.009740 |
| 1 1 3 1 | 48 48 1 2 | 126 104 | (-) 13928 | -0.006463 |
| 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | 0.007355 |
| 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | -0.006809 |
| 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.014055 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.010696 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.018287 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.013344 |
| 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | 0.013151 |
| 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.010194 |
| 1 1 3 1 | 30 49 1 2 | 108 105 | (-) 14044 | -0.007755 |
| 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | -0.006766 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.014137 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.012091 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.019088 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.015271 |
| 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | -0.006600 |
| 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.022720 |
| 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | -0.015368 |
| 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | -0.008742 |
| 3 2 1 2 | 25 7 1 1 | 25 119 | (+) 15837 | 0.006232 |
| 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | 0.007846 |
| 3 2 1 2 | 23 23 1 1 | 23 135 | (+) 17979 | 0.006963 |
| 1 2 3 2 | 27 12 1 1 | 105 124 | (+) 16587 | 0.012187 |
| 1 2 3 2 | 29 12 1 1 | 107 124 | (+) 16589 | -0.008752 |
| 1 2 3 2 | 13 16 1 1 | 91 128 | (+) 17109 | -0.011844 |
| 1 2 3 2 | 15 16 1 1 | 93 128 | (+) 17111 | 0.008559 |
| 1 2 3 2 | 25 25 1 1 | 103 137 | (+) 18327 | 0.009364 |
| 1 2 3 2 | 27 25 1 1 | 105 137 | (+) 18329 | -0.006645 |
| 1 2 3 2 | 49 27 1 1 | 127 139 | (-) 18619 | -0.006061 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | -0.014919 |
| 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | -0.018548 |
| 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | 0.012154 |
| 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | -0.013280 |
| 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.009390 |
| 4 1 1 2 | 15 45 1 1 | 15 107 | (+) 33295 | 0.010385 |
| 4 1 1 2 | 1 45 2 1 | 17 107 | (+) 33297 | -0.007247 |
| 4 1 1 2 | 11 52 2 1 | 27 114 | (+) 33965 | 0.006812 |
| 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.008626 |
| 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.009536 |
| 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | -0.015592 |
| 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | 0.011746 |
| 3 1 2 2 | 9 49 1 1 | 41 111 | (+) 33697 | 0.006905 |
| 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.017289 |
| 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.011153 |
| 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | -0.022097 |
| 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.015320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9294
Printed all single excitations greater than 0.197750
Printed all double excitations greater than 0.005983
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1844 %
Double Excitation Contribution (+/-): 0.9286 % / 1.8871 %
||T1||/||T2|| : 5.8750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.487744 |
| 3 1 | 2 2 | 33 | | 0.804381 |
| 3 1 | 4 2 | 35 | | 0.276160 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.007050 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.007843 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.008077 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.015104 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.013976 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.017569 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.016937 |
| 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.011305 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.010890 |
| 3 1 1 1 | 24 42 1 1 | 24 42 | (-) 5518 | 0.008975 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.007497 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.024418 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.015967 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.012360 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.014030 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.018281 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.017686 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.015565 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.017002 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.009940 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.011302 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.009828 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.010881 |
| 3 1 1 1 | 24 42 2 1 | 55 42 | (+) 5549 | -0.007931 |
| 3 1 1 1 | 24 42 2 1 | 55 42 | (-) 5549 | 0.008993 |
| 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.009188 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.031156 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.032197 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.010727 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.016328 |
| 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.016532 |
| 3 1 1 1 | 20 43 1 1 | 20 43 | (-) 5648 | -0.008121 |
| 3 1 1 1 | 22 43 1 1 | 22 43 | (-) 5650 | 0.008725 |
| 3 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.012698 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.011350 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.022354 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.018949 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.027518 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.023641 |
| 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.018774 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.016491 |
| 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | -0.008032 |
| 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | -0.007997 |
| 3 1 1 1 | 6 46 2 1 | 37 46 | (-) 6067 | -0.006721 |
| 4 1 2 1 | 2 43 1 1 | 64 43 | (-) 5692 | 0.013431 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.008345 |
| 4 1 2 1 | 7 43 1 1 | 69 43 | (-) 5697 | 0.007732 |
| 4 1 2 1 | 8 43 1 1 | 70 43 | (-) 5698 | 0.006955 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.013237 |
| 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | -0.008541 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.013612 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | -0.007741 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.022172 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.022136 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.008346 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.010589 |
| 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | -0.010618 |
| 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | 0.008264 |
| 1 1 3 1 | 4 42 1 1 | 82 42 | (+) 5576 | -0.008707 |
| 1 1 3 1 | 4 42 1 1 | 82 42 | (-) 5576 | 0.010686 |
| 1 1 3 1 | 10 42 1 1 | 88 42 | (+) 5582 | 0.010040 |
| 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | -0.012025 |
| 1 1 3 1 | 11 42 1 1 | 89 42 | (-) 5583 | 0.006918 |
| 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | -0.007937 |
| 1 1 3 1 | 21 42 1 1 | 99 42 | (-) 5593 | -0.007202 |
| 1 1 3 1 | 25 42 1 1 | 103 42 | (+) 5597 | 0.007172 |
| 1 1 3 1 | 27 42 1 1 | 105 42 | (-) 5599 | 0.007016 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.018587 |
| 1 1 3 1 | 54 42 1 1 | 132 42 | (-) 5626 | -0.011094 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.019364 |
| 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.012810 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | -0.020915 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.019024 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.019196 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.020028 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.027566 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.022250 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.023743 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | 0.017086 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | -0.018934 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.015746 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.016617 |
| 1 1 3 1 | 17 43 1 1 | 95 43 | (+) 5723 | -0.012625 |
| 1 1 3 1 | 17 43 1 1 | 95 43 | (-) 5723 | 0.013460 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (+) 5726 | -0.007699 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.008272 |
| 1 1 3 1 | 22 43 1 1 | 100 43 | (+) 5728 | -0.007622 |
| 1 1 3 1 | 22 43 1 1 | 100 43 | (-) 5728 | 0.007730 |
| 1 1 3 1 | 23 43 1 1 | 101 43 | (-) 5729 | 0.006951 |
| 1 1 3 1 | 5 45 1 1 | 83 45 | (-) 5979 | -0.007236 |
| 1 1 3 1 | 11 45 1 1 | 89 45 | (-) 5985 | 0.008066 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | -0.015652 |
| 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.010055 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.010059 |
| 4 2 1 1 | 7 16 1 2 | 7 47 | (+) 27647 | 0.008109 |
| 4 2 1 1 | 9 20 2 2 | 25 51 | (+) 28041 | -0.006961 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.010405 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | -0.020199 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.017463 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.024831 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.021674 |
| 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | -0.016948 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.015207 |
| 3 2 2 1 | 15 17 1 2 | 47 48 | (+) 27781 | 0.012151 |
| 3 2 2 1 | 18 17 1 2 | 50 48 | (+) 27784 | 0.007453 |
| 3 2 2 1 | 20 17 1 2 | 52 48 | (+) 27786 | 0.007445 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.007456 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.013939 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.012970 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.016001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.197164
Printed all double excitations greater than 0.006712
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 34406
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3926227884 10.6838095452
2 0.4026018955 10.9553548626
3 0.4038629740 10.9896705524
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.494877661687553
@@ 4 2 -106.484898554584504
@@ 4 3 -106.483637476149937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8311 %
Double Excitation Contribution : 7.1689 %
||T1||/||T2|| : 3.5985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.951224 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.073696 |
| 4 1 1 1 | 1 32 2 1 | 17 32 | 20887 | 0.064871 |
| 4 1 1 1 | 4 32 2 1 | 20 32 | 20890 | 0.058684 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | -0.076602 |
| 2 1 3 1 | 17 31 1 1 | 80 31 | 20856 | 0.064871 |
| 2 1 3 1 | 20 31 1 1 | 83 31 | 20859 | 0.058684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.192698
Printed all double excitations greater than 0.053550
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2909 %
Double Excitation Contribution : 6.7091 %
||T1||/||T2|| : 3.7290
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 | 64 | | 0.581005 |
| 2 3 | 2 1 | 65 | | -0.321861 |
| 3 2 | 1 1 | 33 | | 0.581005 |
| 3 2 | 2 1 | 34 | | -0.321861 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.014630 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.020346 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | 0.019701 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | -0.015693 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.011856 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.020114 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.015510 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.023874 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.016404 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.010753 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.020628 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037695 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.032664 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.044556 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.039188 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.029080 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.026136 |
| 3 1 2 1 | 20 5 1 2 | 52 61 | 23648 | -0.019882 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.012850 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013526 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.018670 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.016128 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.013387 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.010958 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.018491 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.013725 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.021706 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.024579 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.014684 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | 0.025489 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.012440 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.040374 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.040567 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.016537 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.018500 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.033531 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.028998 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.039162 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.034743 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.025245 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.023019 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | 23679 | -0.017966 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.011317 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.011909 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | 0.012325 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | -0.013394 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.019259 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.019624 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.010393 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.016473 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.014347 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.011854 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.024579 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.014684 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.025489 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.012440 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.040374 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.020628 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037695 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.032664 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.044556 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.039188 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.029080 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.026136 |
| 4 2 1 2 | 9 7 2 1 | 25 119 | 29073 | -0.019882 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.012850 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013526 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | 0.012325 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | -0.013394 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.019259 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.019624 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.010393 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.020114 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.015510 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.023874 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.018670 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.016128 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.013387 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.040567 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.016537 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.020346 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.019701 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | -0.015693 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.010958 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.014630 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.016404 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.010753 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.018500 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.033531 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.028998 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.039162 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.034743 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.025245 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.023019 |
| 2 2 3 2 | 25 6 1 1 | 88 118 | 29042 | -0.017966 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.011317 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.011909 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.018491 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.013725 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.021706 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.016473 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.014347 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.011854 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.011856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.193174
Printed all double excitations greater than 0.010361
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4319 %
Double Excitation Contribution : 6.5681 %
||T1||/||T2|| : 3.7716
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 | 64 | | 0.584414 |
| 2 3 | 2 1 | 65 | | -0.318173 |
| 3 2 | 1 1 | 33 | | -0.584414 |
| 3 2 | 2 1 | 34 | | 0.318173 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.014723 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.020480 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.019828 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.015791 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.017550 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.014534 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.023007 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.016509 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.010821 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.018332 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.036749 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.032491 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.044549 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.039384 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.029210 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.026286 |
| 3 1 2 1 | 20 5 1 2 | 52 61 | 23648 | 0.019999 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.012925 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.013608 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.018299 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.015836 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.013189 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.010351 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.017550 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.013392 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.021130 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | 0.024759 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | -0.014793 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.025674 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.012540 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.040672 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.040849 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.016651 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.018332 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.033438 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.029054 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.039349 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.035020 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.025503 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.023236 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | 23679 | 0.018146 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.011442 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | 0.012014 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.012189 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | 0.013255 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.019045 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.019396 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.010271 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.016371 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.014341 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.011819 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.024759 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.014793 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.025674 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.012540 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.040672 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.018332 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.036749 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.032491 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.044549 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.039384 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.029210 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.026286 |
| 4 2 1 2 | 9 7 2 1 | 25 119 | 29073 | -0.019999 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.012925 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013608 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | 0.012189 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | -0.013255 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.019045 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.019396 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.010271 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.017550 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.014534 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.023007 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.018299 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.015836 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.013189 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.040849 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.016651 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.020480 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.019828 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | -0.015791 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.010351 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.014723 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.016509 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.010821 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.018332 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.033438 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.029054 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.039349 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.035020 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.025503 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.023236 |
| 2 2 3 2 | 25 6 1 1 | 88 118 | 29042 | -0.018146 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.011442 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.012014 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.017550 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.013392 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.021130 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.016371 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.014341 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.011819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.193320
Printed all double excitations greater than 0.010251
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 68718
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3929214057 10.6919353353
2 0.4007027162 10.9036755633
3 0.4036407941 10.9836247309
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.494579044385091
@@ 4 2 -106.486797733948976
@@ 4 3 -106.483859656008690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2017 %
Double Excitation Contribution (+/-): 0.9361 % / 1.8623 %
||T1||/||T2|| : 5.8937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.972745 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.037711 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | 0.039187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.197182
Printed all double excitations greater than 0.033456
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5796 %
Double Excitation Contribution (+/-): 0.7785 % / 1.6418 %
||T1||/||T2|| : 6.3495
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 | 64 | | 0.582103 |
| 2 3 | 2 1 | 65 | | -0.339520 |
| 3 2 | 1 1 | 33 | | 0.582103 |
| 3 2 | 2 1 | 34 | | -0.339520 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | (+) 23532 | -0.006314 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.007311 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.009520 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.010165 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | 0.009283 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | -0.009849 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (+) 23608 | -0.007531 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | 0.007843 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.008905 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.007626 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.011992 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (+) 23538 | 0.006947 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.008201 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.008930 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018037 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.016015 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.022052 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.019549 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.014552 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.013089 |
| 3 1 2 1 | 20 5 1 2 | 52 61 | (-) 23648 | 0.009966 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.006449 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006775 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.009776 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.008465 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.007063 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.008043 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.006682 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008310 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.010845 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.010907 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.012244 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | 0.006645 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | -0.007313 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | 0.011390 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | -0.012713 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.018518 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.020153 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.018864 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.020256 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.007420 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.008253 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.007868 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.011085 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.015959 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.012068 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.014184 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.017161 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.019359 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.016128 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.017329 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.011746 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.012635 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.010878 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.011529 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | (+) 23679 | -0.008626 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | (-) 23679 | 0.009007 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | -0.006421 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | (-) 23757 | 0.006983 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.009212 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.010101 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.009585 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.010305 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.008100 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.008616 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.007077 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.007528 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.006254 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.010907 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.012244 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | 0.006645 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.007313 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.011390 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.012713 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.018518 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.020153 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.008930 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018037 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.016015 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.022052 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.019549 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.014552 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013089 |
| 4 2 1 2 | 9 7 2 1 | 25 119 | (-) 29073 | 0.009966 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.006449 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006775 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | -0.006421 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | (-) 29151 | 0.006983 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.009212 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.010101 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.009585 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.010305 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.008905 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.007626 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.011992 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.009776 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.008465 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007063 |
| 4 2 1 2 | 1 27 2 1 | 17 139 | (+) 30945 | 0.008626 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.018864 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.020256 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.007420 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.008253 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.009520 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.010165 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.009283 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.009849 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (+) 29002 | -0.007531 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | 0.007843 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.011085 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.012068 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.017161 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008310 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.010878 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (+) 28926 | -0.006314 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.007311 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (+) 28932 | 0.006947 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.008201 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.007868 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.015959 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.014184 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.019359 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.017329 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.012635 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011529 |
| 2 2 3 2 | 25 6 1 1 | 88 118 | (-) 29042 | 0.009007 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.008043 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.006682 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.010845 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.008616 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.007528 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006254 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.016128 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.008100 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.011746 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.007077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.197565
Printed all double excitations greater than 0.006223
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4713 %
Double Excitation Contribution (+/-): 0.8108 % / 1.7178 %
||T1||/||T2|| : 6.2086
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 | 64 | | 0.595995 |
| 2 3 | 2 1 | 65 | | -0.326068 |
| 3 2 | 1 1 | 33 | | -0.595995 |
| 3 2 | 2 1 | 34 | | 0.326068 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | (+) 23532 | 0.006483 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | -0.007507 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.009778 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.010442 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.009525 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.010110 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (+) 23608 | 0.007725 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | -0.008050 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.009807 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.007765 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.011917 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (+) 23538 | -0.007131 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.008418 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.010439 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.019189 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.016695 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.022827 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.020131 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.014970 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013448 |
| 3 1 2 1 | 20 5 1 2 | 52 61 | (-) 23648 | -0.010237 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.006621 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006954 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.009499 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.008246 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.006830 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.008170 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.006541 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008442 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.010690 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.011265 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.012613 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | -0.006864 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | 0.007539 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | -0.011770 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.013087 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.006393 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.019095 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.020736 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.019393 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.020820 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007619 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.008488 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.008253 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.011754 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.016597 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.012687 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.014681 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.017939 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.019940 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.016807 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.017792 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.012171 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.012923 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.011245 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011804 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | (+) 23679 | 0.008926 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | (-) 23679 | -0.009214 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | (-) 23757 | -0.006788 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.008948 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.009756 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.009247 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.009937 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.008080 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.008263 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.007109 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.007211 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.011265 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.012613 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | 0.006864 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.007539 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.011770 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.013087 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.006393 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.019095 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.020736 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.010439 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.019189 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.016695 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.022827 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.020131 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.014970 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013448 |
| 4 2 1 2 | 9 7 2 1 | 25 119 | (-) 29073 | 0.010237 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.006621 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006954 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | (-) 29151 | 0.006788 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.008948 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.009756 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.009247 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.009937 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.009807 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.007765 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.011917 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.009499 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.008246 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.006830 |
| 4 2 1 2 | 1 27 2 1 | 17 139 | (+) 30945 | 0.008926 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.019393 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.020820 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.007619 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.008488 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.009778 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.010442 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.009525 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.010110 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (+) 29002 | -0.007725 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | 0.008050 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.011754 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.012687 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.017939 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008442 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.011245 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (+) 28926 | -0.006483 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.007507 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (+) 28932 | 0.007131 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.008418 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.008253 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016597 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.014681 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.019940 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.017792 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.012923 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011804 |
| 2 2 3 2 | 25 6 1 1 | 88 118 | (-) 29042 | 0.009214 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.008170 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.006541 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.010690 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.008263 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.007211 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.016807 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.008080 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.012171 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.007109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.197455
Printed all double excitations greater than 0.006361
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 174
Number of t2 amplitudes : 37780
Total number of amplitudes in ccsd : 37954
Iter. 1: Coupled cluster RSTAR energy : -106.8875004501040564
Iter. 1: Coupled cluster CCSD energy : -106.8779489457384670
Iter. 2: Coupled cluster CCSD energy : -106.8805654778923042
Iter. 3: Coupled cluster CCSD energy : -106.8818252424916864
Iter. 4: Coupled cluster CCSD energy : -106.8817055111440624
Iter. 5: Coupled cluster CCSD energy : -106.8816486563816852
Iter. 6: Coupled cluster CCSD energy : -106.8816451016623432
Iter. 7: Coupled cluster CCSD energy : -106.8816395333889062
Iter. 8: Coupled cluster CCSD energy : -106.8816390449713509
Iter. 9: Coupled cluster CCSD energy : -106.8816406486546953
Iter. 10: Coupled cluster CCSD energy : -106.8816406653880051
Iter. 11: Coupled cluster CCSD energy : -106.8816408064411405
Iter. 12: Coupled cluster CCSD energy : -106.8816408897366586
Iter. 13: Coupled cluster CCSD energy : -106.8816408931269422
CCSD energy converged to within 0.10D-07 is -106.881640893127
Final 2-norm of the CC vector function: 7.33777573D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.5940637576
Total RSTAR energy: -106.8875004501
Total CCSD energy: -106.8816408931
+--------------------------------------------+
! 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: 37954
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 0.2496173622 6.7924339473
2 0.3316849711 9.0256071865
3 0.3670150896 9.9869886133
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.632023530964076
@@ 1 2 -106.549955921981777
@@ 1 3 -106.514625803552079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5825 %
Double Excitation Contribution : 4.4175 %
||T1||/||T2|| : 4.6516
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.713076 |
| 1 1 | 3 2 | 59 | | -0.558562 |
| 1 1 | 6 2 | 62 | | 0.208128 |
| 1 1 | 7 2 | 63 | | -0.198788 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.044411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.195533
Printed all double excitations greater than 0.042036
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6146 %
Double Excitation Contribution : 4.3854 %
||T1||/||T2|| : 4.6693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.813676 |
| 1 1 | 4 2 | 60 | | -0.426711 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.044426 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.053280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9214
Printed all single excitations greater than 0.195565
Printed all double excitations greater than 0.041883
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7351 %
Double Excitation Contribution : 4.2649 %
||T1||/||T2|| : 4.7379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.659792 |
| 1 1 | 3 2 | 59 | | 0.619677 |
| 1 1 | 6 2 | 62 | | -0.260509 |
| 1 1 | 7 2 | 63 | | 0.207839 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.042058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.195689
Printed all double excitations greater than 0.041303
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 75734
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 0.2428175650 6.6074020529
2 0.3264883868 8.8842009327
3 0.3658419918 9.9550669978
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.638823328171881
@@ 1 2 -106.555152506348705
@@ 1 3 -106.515798901369692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5388 %
Double Excitation Contribution (+/-): 0.4146 % / 1.0465 %
||T1||/||T2|| : 8.2121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.706863 |
| 1 1 | 3 2 | 59 | | -0.571462 |
| 1 1 | 6 2 | 62 | | 0.199380 |
| 1 1 | 7 2 | 63 | | -0.237446 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | 0.005531 |
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.006550 |
| 1 1 1 1 | 29 1 2 1 | 85 1 | (+) 3571 | -0.005378 |
| 1 1 1 1 | 29 1 2 1 | 85 1 | (-) 3571 | -0.005093 |
| 1 1 1 1 | 14 3 2 1 | 70 3 | (+) 2418 | 0.005241 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.007767 |
| 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | -0.006174 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.009070 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | 0.007267 |
| 1 1 1 1 | 1 15 2 1 | 57 15 | (-) 1611 | 0.005424 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.006018 |
| 1 1 1 1 | 1 25 2 1 | 57 25 | (-) 1621 | -0.005726 |
| 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | 0.005550 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.007369 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.014715 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.021163 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.008356 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.012155 |
| 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | 0.012641 |
| 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | 0.006817 |
| 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | -0.007096 |
| 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | -0.010567 |
| 1 1 1 1 | 33 1 2 2 | 89 57 | (-) 3973 | -0.004927 |
| 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | -0.006316 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.010675 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.016469 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.006067 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.009704 |
| 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | -0.010199 |
| 1 1 1 1 | 24 3 2 2 | 80 59 | (-) 3219 | -0.005173 |
| 1 1 1 1 | 26 3 2 2 | 82 59 | (-) 3380 | 0.006151 |
| 1 1 1 1 | 28 3 2 2 | 84 59 | (-) 3545 | 0.008422 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | 0.005764 |
| 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | -0.005516 |
| 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | 0.005851 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.005986 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.009925 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.012667 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.009069 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.010935 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.013890 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.017508 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.012817 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.015736 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.010890 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.013625 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.009995 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.012356 |
| 2 1 2 1 | 12 1 1 2 | 124 57 | (+) 7683 | -0.008041 |
| 2 1 2 1 | 12 1 1 2 | 124 57 | (-) 7683 | -0.010286 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.005144 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.006584 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | -0.004873 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | -0.005852 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | -0.005718 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.007541 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.010359 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.006805 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.008501 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.011056 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.014618 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.009626 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.012186 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | -0.009247 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | -0.011746 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.007935 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.009978 |
| 2 1 2 1 | 12 3 1 2 | 124 59 | (+) 7685 | 0.006285 |
| 2 1 2 1 | 12 3 1 2 | 124 59 | (-) 7685 | 0.008205 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | 0.005441 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | 0.005634 |
| 2 1 2 1 | 8 6 1 2 | 120 62 | (-) 7202 | 0.005031 |
| 2 1 2 1 | 4 7 1 2 | 116 63 | (-) 6733 | -0.006041 |
| 2 1 2 1 | 8 7 1 2 | 120 63 | (-) 7203 | -0.005007 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.005986 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.009925 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.012667 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.009069 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.010935 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.013890 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.017508 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.012817 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.015736 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.010890 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.013625 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.009995 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.012356 |
| 3 1 3 1 | 12 1 1 2 | 155 57 | (+) 11992 | -0.008041 |
| 3 1 3 1 | 12 1 1 2 | 155 57 | (-) 11992 | -0.010286 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.005144 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.006584 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | -0.004873 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | -0.005852 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | -0.005718 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.007541 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.010359 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.006805 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.008501 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.011056 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.014618 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.009626 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.012186 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | -0.009247 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | -0.011746 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.007935 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.009978 |
| 3 1 3 1 | 12 3 1 2 | 155 59 | (+) 11994 | 0.006285 |
| 3 1 3 1 | 12 3 1 2 | 155 59 | (-) 11994 | 0.008205 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | 0.005441 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | 0.005634 |
| 3 1 3 1 | 8 6 1 2 | 151 62 | (-) 11387 | 0.005031 |
| 3 1 3 1 | 4 7 1 2 | 147 63 | (-) 10794 | -0.006041 |
| 3 1 3 1 | 8 7 1 2 | 151 63 | (-) 11388 | -0.005007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.198533
Printed all double excitations greater than 0.004835
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5203 %
Double Excitation Contribution (+/-): 0.4263 % / 1.0534 %
||T1||/||T2|| : 8.1596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.789728 |
| 1 1 | 4 2 | 60 | | -0.442461 |
| 1 1 | 6 2 | 62 | | 0.234886 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | -0.024888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9355
Printed all single excitations greater than 0.198515
Printed all double excitations greater than 0.024329
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4546 %
Double Excitation Contribution (+/-): 0.4433 % / 1.1021 %
||T1||/||T2|| : 7.9818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.681677 |
| 1 1 | 3 2 | 59 | | 0.612007 |
| 1 1 | 6 2 | 62 | | -0.262861 |
| 1 1 | 7 2 | 63 | | 0.218642 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | 0.005497 |
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.006360 |
| 1 1 1 1 | 29 1 2 1 | 85 1 | (+) 3571 | -0.005104 |
| 1 1 1 1 | 14 3 2 1 | 70 3 | (+) 2418 | -0.005607 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.007796 |
| 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | 0.006727 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.008962 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | -0.007851 |
| 1 1 1 1 | 1 15 2 1 | 57 15 | (-) 1611 | 0.005078 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.006149 |
| 1 1 1 1 | 3 24 2 1 | 59 24 | (-) 1735 | -0.005294 |
| 1 1 1 1 | 1 25 2 1 | 57 25 | (-) 1621 | -0.005347 |
| 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | 0.005657 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.005506 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.015964 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.020014 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.022189 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.009494 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.012133 |
| 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | 0.012336 |
| 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | 0.007342 |
| 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | -0.006112 |
| 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | -0.010456 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.005010 |
| 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | 0.008361 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.012263 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.018646 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.007761 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.010536 |
| 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | 0.010892 |
| 1 1 1 1 | 24 3 2 2 | 80 59 | (-) 3219 | 0.006178 |
| 1 1 1 1 | 26 3 2 2 | 82 59 | (-) 3380 | -0.005874 |
| 1 1 1 1 | 28 3 2 2 | 84 59 | (-) 3545 | -0.009241 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | -0.007741 |
| 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | 0.007888 |
| 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | -0.005951 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.005023 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.005800 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.010698 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.011825 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.010021 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.011256 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.014056 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.015727 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.014009 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.016284 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.009681 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.011509 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.009998 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.011897 |
| 2 1 2 1 | 12 1 1 2 | 124 57 | (+) 7683 | -0.008225 |
| 2 1 2 1 | 12 1 1 2 | 124 57 | (-) 7683 | -0.010109 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.006115 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | -0.005162 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | -0.005900 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | -0.005447 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.005173 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.008749 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.010791 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.008045 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.009684 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.011498 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.014761 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.011423 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.013948 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.008810 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.011338 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.008629 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.010724 |
| 2 1 2 1 | 12 3 1 2 | 124 59 | (+) 7685 | -0.007013 |
| 2 1 2 1 | 12 3 1 2 | 124 59 | (-) 7685 | -0.008979 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.005650 |
| 2 1 2 1 | 17 3 1 2 | 129 59 | (-) 8315 | -0.005178 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.006607 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | -0.005606 |
| 2 1 2 1 | 8 6 1 2 | 120 62 | (-) 7202 | -0.005369 |
| 2 1 2 1 | 4 7 1 2 | 116 63 | (-) 6733 | 0.005603 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.005023 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.005800 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.010698 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.011825 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.010021 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.011256 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.014056 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.015727 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.014009 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.016284 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.009681 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.011509 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.009998 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.011897 |
| 3 1 3 1 | 12 1 1 2 | 155 57 | (+) 11992 | -0.008225 |
| 3 1 3 1 | 12 1 1 2 | 155 57 | (-) 11992 | -0.010109 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.006115 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | -0.005162 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | -0.005900 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | -0.005447 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.005173 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.008749 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.010791 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.008045 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.009684 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.011498 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.014761 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.011423 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.013948 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.008810 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.011338 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.008629 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.010724 |
| 3 1 3 1 | 12 3 1 2 | 155 59 | (+) 11994 | -0.007013 |
| 3 1 3 1 | 12 3 1 2 | 155 59 | (-) 11994 | -0.008979 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.005650 |
| 3 1 3 1 | 17 3 1 2 | 160 59 | (-) 12779 | -0.005178 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.006607 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | -0.005606 |
| 3 1 3 1 | 8 6 1 2 | 151 62 | (-) 11387 | -0.005369 |
| 3 1 3 1 | 4 7 1 2 | 147 63 | (-) 10794 | 0.005603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198449
Printed all double excitations greater than 0.004973
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
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 0.3234249901 8.8008416685
2 0.3569709624 9.7136740087
3 0.3961305445 10.7792604435
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.558215903034835
@@ 2 2 -106.524669930763409
@@ 2 3 -106.485510348635231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7037 %
Double Excitation Contribution : 4.2963 %
||T1||/||T2|| : 4.7197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.775482 |
| 2 1 | 2 2 | 33 | | -0.520326 |
| 2 1 | 3 2 | 34 | | -0.195851 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.048695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.195657
Printed all double excitations greater than 0.041455
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5762 %
Double Excitation Contribution : 4.4238 %
||T1||/||T2|| : 4.6481
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 | 63 | | 0.715880 |
| 1 2 | 3 1 | 65 | | -0.553031 |
| 1 2 | 7 1 | 69 | | -0.204101 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.044842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9284
Printed all single excitations greater than 0.195526
Printed all double excitations greater than 0.042066
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7038 %
Double Excitation Contribution : 4.2962 %
||T1||/||T2|| : 4.7198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.556775 |
| 2 1 | 2 2 | 33 | | 0.740464 |
| 2 1 | 4 2 | 35 | | 0.292077 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | -0.045661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.195657
Printed all double excitations greater than 0.041455
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
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 0.3213399764 8.7441055591
2 0.3519024898 9.5757538543
3 0.3946974797 10.7402647681
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.560300916755253
@@ 2 2 -106.529738403331422
@@ 2 3 -106.486943413380004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5327 %
Double Excitation Contribution (+/-): 0.3984 % / 1.0689 %
||T1||/||T2|| : 8.1947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.772295 |
| 2 1 | 2 2 | 33 | | -0.538970 |
| 2 1 | 3 2 | 34 | | -0.207133 |
| 2 1 | 4 2 | 35 | | -0.211592 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.024273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198527
Printed all double excitations greater than 0.024226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6169 %
Double Excitation Contribution (+/-): 0.3424 % / 1.0406 %
||T1||/||T2|| : 8.4441
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 | 63 | | 0.707944 |
| 1 2 | 3 1 | 65 | | -0.562048 |
| 1 2 | 7 1 | 69 | | -0.226616 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.016858 |
| 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | 0.006829 |
| 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | 0.009568 |
| 2 1 1 1 | 11 26 1 2 | 11 82 | (-) 10865 | -0.009500 |
| 2 1 1 1 | 16 26 1 2 | 16 82 | (-) 10870 | 0.005566 |
| 2 1 1 1 | 18 26 1 2 | 18 82 | (-) 10872 | 0.007710 |
| 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.006757 |
| 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.014423 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.012958 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | -0.020611 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.018674 |
| 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | -0.016645 |
| 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | -0.014995 |
| 2 1 1 1 | 27 26 2 2 | 58 82 | (-) 10912 | 0.011478 |
| 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | 0.007969 |
| 2 1 1 1 | 22 28 1 2 | 22 84 | (-) 11144 | -0.005908 |
| 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | 0.006793 |
| 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.011773 |
| 2 1 1 1 | 4 29 1 2 | 4 85 | (-) 11260 | -0.008908 |
| 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | -0.006424 |
| 2 1 1 1 | 9 29 1 2 | 9 85 | (-) 11265 | -0.006089 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.007491 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.010100 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.006540 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.008192 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.011029 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.014286 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | -0.009110 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.011393 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | -0.009209 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | 0.011474 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.007525 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.009386 |
| 2 1 1 1 | 4 29 2 2 | 35 85 | (+) 11291 | 0.005797 |
| 2 1 1 1 | 4 29 2 2 | 35 85 | (-) 11291 | -0.007183 |
| 2 1 1 1 | 7 29 2 2 | 38 85 | (-) 11294 | -0.005038 |
| 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | -0.004709 |
| 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | -0.005634 |
| 2 1 1 1 | 17 33 1 2 | 17 89 | (-) 11809 | -0.005052 |
| 2 1 1 1 | 22 34 1 2 | 22 90 | (-) 11948 | 0.005740 |
| 2 1 1 1 | 25 34 1 2 | 25 90 | (-) 11951 | 0.005011 |
| 2 1 1 1 | 26 34 1 2 | 26 90 | (-) 11952 | 0.005162 |
| 2 1 1 1 | 22 34 2 2 | 53 90 | (-) 11979 | 0.005558 |
| 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | -0.006198 |
| 2 1 1 1 | 24 42 2 2 | 55 98 | (+) 13053 | 0.004849 |
| 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | 0.005262 |
| 2 1 1 1 | 1 48 1 2 | 1 104 | (+) 13803 | 0.008132 |
| 2 1 1 1 | 3 48 1 2 | 3 104 | (+) 13805 | -0.006389 |
| 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | 0.007458 |
| 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | -0.008565 |
| 1 1 2 1 | 30 25 1 2 | 92 81 | (-) 10812 | -0.005543 |
| 1 1 2 1 | 31 25 1 2 | 93 81 | (-) 10813 | -0.005023 |
| 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.007956 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.004747 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.005973 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.010051 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.012589 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | 0.008942 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.010746 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | 0.014097 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | -0.017419 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | 0.012438 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | -0.015034 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | 0.011018 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | -0.013504 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | 0.009657 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | -0.011820 |
| 1 1 2 1 | 27 26 1 2 | 89 82 | (+) 10943 | -0.007573 |
| 1 1 2 1 | 27 26 1 2 | 89 82 | (-) 10943 | 0.009181 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (+) 10946 | -0.005119 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | 0.006190 |
| 1 1 2 1 | 32 26 1 2 | 94 82 | (+) 10948 | -0.004970 |
| 1 1 2 1 | 32 26 1 2 | 94 82 | (-) 10948 | 0.006122 |
| 1 1 2 1 | 9 28 1 2 | 71 84 | (-) 11193 | -0.005038 |
| 1 1 2 1 | 11 28 1 2 | 73 84 | (-) 11195 | 0.006225 |
| 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | 0.010932 |
| 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | -0.012952 |
| 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | -0.007585 |
| 1 1 2 1 | 29 28 1 2 | 91 84 | (-) 11213 | 0.007600 |
| 1 1 2 1 | 34 28 1 2 | 96 84 | (-) 11218 | -0.004911 |
| 1 1 2 1 | 36 28 1 2 | 98 84 | (-) 11220 | -0.005990 |
| 1 1 2 1 | 54 32 1 2 | 116 88 | (-) 11774 | -0.005607 |
| 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | -0.010555 |
| 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | 0.007319 |
| 1 1 2 1 | 47 33 1 2 | 109 89 | (-) 11901 | -0.004901 |
| 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | 0.005414 |
| 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.014181 |
| 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | -0.010656 |
| 4 1 3 1 | 7 25 1 2 | 125 81 | (-) 10845 | 0.006618 |
| 4 1 3 1 | 9 25 1 2 | 127 81 | (-) 10847 | -0.007863 |
| 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | -0.014195 |
| 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | -0.005078 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.011039 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.009814 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.016225 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.014152 |
| 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | 0.013630 |
| 4 1 3 1 | 2 32 1 2 | 120 88 | (-) 11778 | -0.005379 |
| 4 1 3 1 | 3 51 1 2 | 121 107 | (+) 14325 | -0.008195 |
| 4 1 3 1 | 5 51 1 2 | 123 107 | (+) 14327 | 0.006512 |
| 2 2 1 2 | 22 2 2 1 | 53 114 | (+) 15195 | 0.004945 |
| 2 2 1 2 | 1 5 1 1 | 1 117 | (+) 15545 | -0.005131 |
| 2 2 1 2 | 23 7 1 1 | 23 119 | (-) 15835 | 0.006405 |
| 2 2 1 2 | 25 7 1 1 | 25 119 | (-) 15837 | -0.005096 |
| 4 2 3 2 | 15 4 1 1 | 133 116 | (+) 15543 | 0.006648 |
| 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.006405 |
| 1 3 2 3 | 23 21 1 1 | 85 164 | (-) 21927 | 0.005096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.198612
Printed all double excitations greater than 0.004704
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4871 %
Double Excitation Contribution (+/-): 0.4270 % / 1.0859 %
||T1||/||T2|| : 8.0682
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.585289 |
| 2 1 | 2 2 | 33 | | 0.731932 |
| 2 1 | 4 2 | 35 | | 0.304333 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.006628 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.005465 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.007668 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.005334 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.014045 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.010795 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.008184 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.009784 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.013186 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.013574 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | 0.012271 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.014311 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.008035 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.009770 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.008521 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.010347 |
| 2 1 1 1 | 24 42 1 1 | 24 42 | (+) 5518 | -0.007039 |
| 2 1 1 1 | 24 42 1 1 | 24 42 | (-) 5518 | 0.008825 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.005328 |
| 2 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.005236 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.004967 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.008716 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.010035 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.008557 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.009793 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.011216 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.013299 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.012135 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.014230 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.007771 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.009716 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.008535 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.010321 |
| 2 1 1 1 | 24 42 2 1 | 55 42 | (+) 5549 | -0.007062 |
| 2 1 1 1 | 24 42 2 1 | 55 42 | (-) 5549 | 0.008792 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.005285 |
| 2 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.005212 |
| 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.005835 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.018013 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.022603 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.009088 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.012653 |
| 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.013045 |
| 2 1 1 1 | 20 43 1 1 | 20 43 | (-) 5648 | -0.007295 |
| 2 1 1 1 | 22 43 1 1 | 22 43 | (-) 5650 | 0.006970 |
| 2 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.010919 |
| 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.007570 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.011240 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.010724 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.011638 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.010415 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.017015 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.013724 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.016448 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | 0.010320 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.013334 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.010444 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.012626 |
| 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | -0.006898 |
| 2 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.005637 |
| 2 1 1 1 | 6 46 1 1 | 6 46 | (-) 6036 | -0.006387 |
| 2 1 1 1 | 8 46 1 1 | 8 46 | (-) 6038 | -0.004977 |
| 2 1 1 1 | 31 46 1 1 | 31 46 | (-) 6061 | -0.005178 |
| 2 1 1 1 | 2 46 2 1 | 33 46 | (+) 6063 | 0.006080 |
| 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | -0.007465 |
| 2 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.005653 |
| 2 1 1 1 | 6 46 2 1 | 37 46 | (+) 6067 | 0.005184 |
| 2 1 1 1 | 6 46 2 1 | 37 46 | (-) 6067 | -0.006227 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.006724 |
| 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | -0.004975 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.007475 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | -0.005409 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.015021 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.018930 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.008526 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.010343 |
| 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | -0.010514 |
| 1 1 2 1 | 52 41 1 1 | 114 41 | (-) 5474 | -0.006470 |
| 1 1 2 1 | 54 41 1 1 | 116 41 | (-) 5476 | 0.005103 |
| 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | 0.009073 |
| 1 1 2 1 | 20 42 1 1 | 82 42 | (+) 5576 | -0.005684 |
| 1 1 2 1 | 20 42 1 1 | 82 42 | (-) 5576 | 0.008112 |
| 1 1 2 1 | 26 42 1 1 | 88 42 | (+) 5582 | 0.006655 |
| 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | -0.009372 |
| 1 1 2 1 | 27 42 1 1 | 89 42 | (-) 5583 | 0.005512 |
| 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | -0.006266 |
| 1 1 2 1 | 37 42 1 1 | 99 42 | (-) 5593 | -0.005765 |
| 1 1 2 1 | 41 42 1 1 | 103 42 | (+) 5597 | 0.005541 |
| 1 1 2 1 | 43 42 1 1 | 105 42 | (-) 5599 | 0.005803 |
| 1 1 2 1 | 2 43 1 1 | 64 43 | (+) 5692 | -0.008552 |
| 1 1 2 1 | 2 43 1 1 | 64 43 | (-) 5692 | 0.010535 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (+) 5695 | -0.005179 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.006536 |
| 1 1 2 1 | 7 43 1 1 | 69 43 | (+) 5697 | -0.005158 |
| 1 1 2 1 | 7 43 1 1 | 69 43 | (-) 5697 | 0.005978 |
| 1 1 2 1 | 8 43 1 1 | 70 43 | (-) 5698 | 0.005755 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.005289 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.006092 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | 0.010825 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | -0.012719 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.009762 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.011403 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.014563 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.017370 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.013655 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.016392 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | 0.010893 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | -0.013274 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.010301 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.012530 |
| 1 1 2 1 | 33 43 1 1 | 95 43 | (+) 5723 | -0.008353 |
| 1 1 2 1 | 33 43 1 1 | 95 43 | (-) 5723 | 0.010483 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (+) 5726 | -0.005116 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.006564 |
| 1 1 2 1 | 38 43 1 1 | 100 43 | (+) 5728 | -0.005093 |
| 1 1 2 1 | 38 43 1 1 | 100 43 | (-) 5728 | 0.005980 |
| 1 1 2 1 | 39 43 1 1 | 101 43 | (-) 5729 | 0.005752 |
| 1 1 2 1 | 21 45 1 1 | 83 45 | (-) 5979 | -0.006784 |
| 1 1 2 1 | 27 45 1 1 | 89 45 | (-) 5985 | 0.008431 |
| 1 1 2 1 | 32 45 1 1 | 94 45 | (-) 5990 | 0.004972 |
| 1 1 2 1 | 35 45 1 1 | 97 45 | (-) 5993 | -0.005212 |
| 4 1 3 1 | 7 2 1 1 | 125 2 | (-) 259 | 0.005212 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.008338 |
| 4 1 3 1 | 14 42 1 1 | 132 42 | (-) 5626 | -0.005773 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.009313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198481
Printed all double excitations greater than 0.004920
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
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 0.3234249901 8.8008416685
2 0.3569709624 9.7136740087
3 0.3961305445 10.7792604435
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.558215903034835
@@ 3 2 -106.524669930763380
@@ 3 3 -106.485510348635245
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7037 %
Double Excitation Contribution : 4.2963 %
||T1||/||T2|| : 4.7197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.775482 |
| 3 1 | 2 2 | 33 | | -0.520326 |
| 3 1 | 3 2 | 34 | | -0.195851 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.048695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.195657
Printed all double excitations greater than 0.041455
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5762 %
Double Excitation Contribution : 4.4238 %
||T1||/||T2|| : 4.6481
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 | 79 | | 0.715880 |
| 1 3 | 3 1 | 81 | | -0.553031 |
| 1 3 | 7 1 | 85 | | -0.204101 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.044842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9284
Printed all single excitations greater than 0.195526
Printed all double excitations greater than 0.042066
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7038 %
Double Excitation Contribution : 4.2962 %
||T1||/||T2|| : 4.7198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.556775 |
| 3 1 | 2 2 | 33 | | 0.740464 |
| 3 1 | 4 2 | 35 | | 0.292077 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | -0.045661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.195657
Printed all double excitations greater than 0.041455
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
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 0.3213399764 8.7441055591
2 0.3519024898 9.5757538543
3 0.3946974797 10.7402647681
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.560300916755253
@@ 3 2 -106.529738403331393
@@ 3 3 -106.486943413380018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5327 %
Double Excitation Contribution (+/-): 0.3984 % / 1.0689 %
||T1||/||T2|| : 8.1947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.772295 |
| 3 1 | 2 2 | 33 | | -0.538970 |
| 3 1 | 3 2 | 34 | | -0.207133 |
| 3 1 | 4 2 | 35 | | -0.211592 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.024273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198527
Printed all double excitations greater than 0.024226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6169 %
Double Excitation Contribution (+/-): 0.3424 % / 1.0406 %
||T1||/||T2|| : 8.4441
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 | 79 | | 0.707944 |
| 1 3 | 3 1 | 81 | | -0.562048 |
| 1 3 | 7 1 | 85 | | -0.226616 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | 0.007458 |
| 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | -0.008565 |
| 3 1 1 1 | 31 46 2 2 | 62 102 | (-) 13596 | -0.005543 |
| 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.005973 |
| 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.012589 |
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.010746 |
| 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | -0.017419 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | -0.015034 |
| 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | -0.013504 |
| 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | -0.011820 |
| 3 1 1 1 | 28 47 1 2 | 28 103 | (-) 13696 | 0.009181 |
| 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | 0.006190 |
| 3 1 1 1 | 2 47 2 2 | 33 103 | (-) 13701 | 0.006122 |
| 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.006757 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.014423 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.012958 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | -0.020611 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.018674 |
| 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | -0.016645 |
| 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | -0.014995 |
| 3 1 1 1 | 28 47 2 2 | 59 103 | (-) 13727 | 0.011478 |
| 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | 0.007969 |
| 3 1 1 1 | 10 49 2 2 | 41 105 | (-) 13977 | -0.005038 |
| 3 1 1 1 | 12 49 2 2 | 43 105 | (-) 13979 | 0.006225 |
| 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | 0.010932 |
| 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | -0.012952 |
| 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | -0.007585 |
| 3 1 1 1 | 30 49 2 2 | 61 105 | (-) 13997 | 0.007600 |
| 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | 0.013630 |
| 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.011773 |
| 3 1 1 1 | 5 50 1 2 | 5 106 | (-) 14075 | -0.008908 |
| 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | -0.006424 |
| 3 1 1 1 | 10 50 1 2 | 10 106 | (-) 14080 | -0.006089 |
| 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | -0.004709 |
| 3 1 1 1 | 23 55 1 2 | 23 111 | (-) 14763 | 0.005740 |
| 3 1 1 1 | 26 55 1 2 | 26 111 | (-) 14766 | 0.005011 |
| 3 1 1 1 | 27 55 1 2 | 27 111 | (-) 14767 | 0.005162 |
| 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.005414 |
| 4 1 2 1 | 1 46 1 2 | 63 102 | (-) 13597 | -0.005023 |
| 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.007956 |
| 4 1 2 1 | 4 49 1 2 | 66 105 | (-) 14002 | -0.004911 |
| 4 1 2 1 | 6 49 1 2 | 68 105 | (-) 14004 | -0.005990 |
| 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | -0.010555 |
| 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | 0.007319 |
| 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.006405 |
| 1 1 3 1 | 45 35 1 2 | 123 91 | (-) 12183 | 0.005096 |
| 1 1 3 1 | 17 46 1 2 | 95 102 | (-) 13629 | 0.006618 |
| 1 1 3 1 | 19 46 1 2 | 97 102 | (-) 13631 | -0.007863 |
| 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | -0.014195 |
| 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.016858 |
| 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | 0.006829 |
| 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | 0.009568 |
| 1 1 3 1 | 37 46 1 2 | 115 102 | (-) 13649 | -0.009500 |
| 1 1 3 1 | 42 46 1 2 | 120 102 | (-) 13654 | 0.005566 |
| 1 1 3 1 | 44 46 1 2 | 122 102 | (-) 13656 | 0.007710 |
| 1 1 3 1 | 48 48 1 2 | 126 104 | (-) 13928 | -0.005908 |
| 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | 0.006793 |
| 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.010100 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.008192 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.014286 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.011393 |
| 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | 0.011474 |
| 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.009386 |
| 1 1 3 1 | 30 49 1 2 | 108 105 | (-) 14044 | -0.007183 |
| 1 1 3 1 | 33 49 1 2 | 111 105 | (-) 14047 | -0.005038 |
| 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | -0.005078 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.011039 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.009814 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.016225 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.014152 |
| 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | -0.005634 |
| 1 1 3 1 | 12 53 1 2 | 90 109 | (-) 14562 | -0.005052 |
| 1 1 3 1 | 39 53 1 2 | 117 109 | (-) 14589 | -0.005607 |
| 1 1 3 1 | 43 53 1 2 | 121 109 | (-) 14593 | -0.005379 |
| 1 1 3 1 | 1 54 1 2 | 79 110 | (-) 14685 | -0.004901 |
| 1 1 3 1 | 48 54 1 2 | 126 110 | (-) 14732 | 0.005558 |
| 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.014181 |
| 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | -0.010656 |
| 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | -0.006198 |
| 3 2 1 2 | 25 7 1 1 | 25 119 | (+) 15837 | 0.004849 |
| 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | 0.005262 |
| 3 2 1 2 | 23 23 1 1 | 23 135 | (+) 17979 | 0.004945 |
| 1 2 3 2 | 27 12 1 1 | 105 124 | (+) 16587 | 0.008132 |
| 1 2 3 2 | 29 12 1 1 | 107 124 | (+) 16589 | -0.006389 |
| 1 2 3 2 | 13 16 1 1 | 91 128 | (+) 17109 | -0.008195 |
| 1 2 3 2 | 15 16 1 1 | 93 128 | (+) 17111 | 0.006512 |
| 1 2 3 2 | 25 25 1 1 | 103 137 | (+) 18327 | 0.006648 |
| 1 2 3 2 | 27 25 1 1 | 105 137 | (+) 18329 | -0.005131 |
| 1 2 3 2 | 49 27 1 1 | 127 139 | (-) 18619 | -0.006405 |
| 1 2 3 2 | 51 27 1 1 | 129 139 | (-) 18621 | 0.005096 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | -0.008942 |
| 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | -0.012438 |
| 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | 0.009110 |
| 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | -0.009657 |
| 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.007525 |
| 4 1 1 2 | 15 45 1 1 | 15 107 | (+) 33295 | 0.007573 |
| 4 1 1 2 | 1 45 2 1 | 17 107 | (+) 33297 | -0.005797 |
| 4 1 1 2 | 11 52 2 1 | 27 114 | (+) 33965 | 0.004970 |
| 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.004747 |
| 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.006540 |
| 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | -0.011018 |
| 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | 0.009209 |
| 3 1 2 2 | 9 49 1 1 | 41 111 | (+) 33697 | 0.005119 |
| 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.010051 |
| 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.007491 |
| 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | -0.014097 |
| 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.011029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.198612
Printed all double excitations greater than 0.004704
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4871 %
Double Excitation Contribution (+/-): 0.4270 % / 1.0859 %
||T1||/||T2|| : 8.0682
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.585289 |
| 3 1 | 2 2 | 33 | | 0.731932 |
| 3 1 | 4 2 | 35 | | 0.304333 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.006628 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.005465 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.007668 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.005334 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.004967 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.010035 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.009793 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.013299 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.014230 |
| 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.009716 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.010321 |
| 3 1 1 1 | 24 42 1 1 | 24 42 | (-) 5518 | 0.008792 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.005285 |
| 3 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.005212 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.014045 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.010795 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.008184 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.009784 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.013186 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.013574 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.012271 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.014311 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.008035 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.009770 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.008521 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.010347 |
| 3 1 1 1 | 24 42 2 1 | 55 42 | (+) 5549 | -0.007039 |
| 3 1 1 1 | 24 42 2 1 | 55 42 | (-) 5549 | 0.008825 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.005328 |
| 3 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.005236 |
| 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.005835 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.018013 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.022603 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.009088 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.012653 |
| 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.013045 |
| 3 1 1 1 | 20 43 1 1 | 20 43 | (-) 5648 | -0.007295 |
| 3 1 1 1 | 22 43 1 1 | 22 43 | (-) 5650 | 0.006970 |
| 3 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.010919 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.006092 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.012719 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.011403 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.017370 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.016392 |
| 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.013274 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.012530 |
| 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | -0.007465 |
| 3 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.005653 |
| 3 1 1 1 | 6 46 1 1 | 6 46 | (-) 6036 | -0.006227 |
| 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | -0.006898 |
| 3 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.005637 |
| 3 1 1 1 | 6 46 2 1 | 37 46 | (-) 6067 | -0.006387 |
| 3 1 1 1 | 8 46 2 1 | 39 46 | (-) 6069 | -0.004977 |
| 4 1 2 1 | 2 43 1 1 | 64 43 | (-) 5692 | 0.010483 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.006564 |
| 4 1 2 1 | 7 43 1 1 | 69 43 | (-) 5697 | 0.005980 |
| 4 1 2 1 | 8 43 1 1 | 70 43 | (-) 5698 | 0.005752 |
| 1 1 3 1 | 47 2 1 1 | 125 2 | (-) 259 | 0.005212 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.006724 |
| 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | -0.004975 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.007475 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | -0.005409 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.015021 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.018930 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.008526 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.010343 |
| 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | -0.010514 |
| 1 1 3 1 | 36 41 1 1 | 114 41 | (-) 5474 | -0.006470 |
| 1 1 3 1 | 38 41 1 1 | 116 41 | (-) 5476 | 0.005103 |
| 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | 0.009073 |
| 1 1 3 1 | 4 42 1 1 | 82 42 | (+) 5576 | -0.005684 |
| 1 1 3 1 | 4 42 1 1 | 82 42 | (-) 5576 | 0.008112 |
| 1 1 3 1 | 10 42 1 1 | 88 42 | (+) 5582 | 0.006655 |
| 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | -0.009372 |
| 1 1 3 1 | 11 42 1 1 | 89 42 | (-) 5583 | 0.005512 |
| 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | -0.006266 |
| 1 1 3 1 | 21 42 1 1 | 99 42 | (-) 5593 | -0.005765 |
| 1 1 3 1 | 25 42 1 1 | 103 42 | (+) 5597 | 0.005541 |
| 1 1 3 1 | 27 42 1 1 | 105 42 | (-) 5599 | 0.005803 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.008338 |
| 1 1 3 1 | 54 42 1 1 | 132 42 | (-) 5626 | -0.005773 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.009313 |
| 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.007570 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | -0.011240 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.010724 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.011638 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.010415 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.017015 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.013724 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.016448 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | 0.010320 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | -0.013334 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.010444 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.012626 |
| 1 1 3 1 | 17 43 1 1 | 95 43 | (+) 5723 | -0.008552 |
| 1 1 3 1 | 17 43 1 1 | 95 43 | (-) 5723 | 0.010535 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (+) 5726 | -0.005179 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.006536 |
| 1 1 3 1 | 22 43 1 1 | 100 43 | (+) 5728 | -0.005158 |
| 1 1 3 1 | 22 43 1 1 | 100 43 | (-) 5728 | 0.005978 |
| 1 1 3 1 | 23 43 1 1 | 101 43 | (-) 5729 | 0.005755 |
| 1 1 3 1 | 5 45 1 1 | 83 45 | (-) 5979 | -0.006784 |
| 1 1 3 1 | 11 45 1 1 | 89 45 | (-) 5985 | 0.008431 |
| 1 1 3 1 | 16 45 1 1 | 94 45 | (-) 5990 | 0.004972 |
| 1 1 3 1 | 19 45 1 1 | 97 45 | (-) 5993 | -0.005212 |
| 1 1 3 1 | 56 45 1 1 | 134 45 | (-) 6030 | -0.005178 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | -0.012135 |
| 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.007771 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.008535 |
| 4 2 1 1 | 7 16 1 2 | 7 47 | (+) 27647 | 0.007062 |
| 4 2 1 1 | 9 20 2 2 | 25 51 | (+) 28041 | -0.006080 |
| 4 2 1 1 | 13 20 2 2 | 29 51 | (+) 28045 | -0.005184 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.005289 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | -0.010825 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.009762 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.014563 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.013655 |
| 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | -0.010893 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.010301 |
| 3 2 2 1 | 15 17 1 2 | 47 48 | (+) 27781 | 0.008353 |
| 3 2 2 1 | 18 17 1 2 | 50 48 | (+) 27784 | 0.005116 |
| 3 2 2 1 | 20 17 1 2 | 52 48 | (+) 27786 | 0.005093 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.008716 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.008557 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.011216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198481
Printed all double excitations greater than 0.004920
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 34406
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 0.4284275037 11.6581054082
2 0.4299729099 11.7001580515
3 0.4314578243 11.7405646268
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.453213389466285
@@ 4 2 -106.451667983215529
@@ 4 3 -106.450183068850322
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6779 %
Double Excitation Contribution : 4.3221 %
||T1||/||T2|| : 4.7050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.951190 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.047044 |
| 4 1 1 1 | 1 32 2 1 | 17 32 | 20887 | 0.044699 |
| 4 1 1 1 | 4 32 2 1 | 20 32 | 20890 | 0.044662 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | -0.059339 |
| 2 1 3 1 | 17 31 1 1 | 80 31 | 20856 | 0.044699 |
| 2 1 3 1 | 20 31 1 1 | 83 31 | 20859 | 0.044662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.195630
Printed all double excitations greater than 0.041579
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7042 %
Double Excitation Contribution : 4.2958 %
||T1||/||T2|| : 4.7200
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 | 64 | | 0.545332 |
| 2 3 | 2 1 | 65 | | -0.363045 |
| 3 2 | 1 1 | 33 | | 0.545332 |
| 3 2 | 2 1 | 34 | | -0.363045 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 14 1 1 1 | 92 1 | 92 | 0.009889 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | -0.009816 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.009816 |
| 3 1 1 2 | 1 46 1 1 | 1 108 | 14339 | -0.009889 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.011437 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.014523 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | 0.014336 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | -0.012020 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | -0.008554 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.009314 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.016889 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.014001 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.022251 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.008746 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.013085 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.008656 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.012002 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.023663 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.021279 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.031968 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.030223 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.024437 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.023173 |
| 3 1 2 1 | 20 5 1 2 | 52 61 | 23648 | -0.017942 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.011910 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012608 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.019192 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.017247 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.015158 |
| 3 1 2 1 | 6 7 1 2 | 38 63 | 23822 | 0.011530 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.008636 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.014808 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.011738 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.018742 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.010860 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | 0.012156 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.022480 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.026694 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.012182 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.010405 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.019855 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.017738 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.025936 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.024578 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.019038 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.018158 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | 23679 | -0.014344 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.009174 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.009713 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | -0.008443 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.014339 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.016710 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.009342 |
| 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | -0.009427 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.015515 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.014033 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.011993 |
| 2 1 3 1 | 6 7 1 2 | 69 63 | 23853 | 0.009256 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.010860 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.012156 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.022480 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.012002 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.023663 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.021279 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.031968 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.030223 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.024437 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.023173 |
| 4 2 1 2 | 9 7 2 1 | 25 119 | 29073 | -0.017942 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.011910 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012608 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | -0.008443 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.014339 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.016710 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.009342 |
| 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.009427 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.016889 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.014001 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.022251 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.019192 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.017247 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.015158 |
| 4 2 1 2 | 11 9 1 1 | 11 121 | 29247 | 0.011530 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.026694 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.012182 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.014523 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.014336 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | -0.012020 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | -0.008554 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.008636 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.011437 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.013085 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.008656 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.010405 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.019855 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.017738 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.025936 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.024578 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.019038 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.018158 |
| 2 2 3 2 | 25 6 1 1 | 88 118 | 29042 | -0.014344 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.009174 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.009713 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.014808 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.011738 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.018742 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.015515 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.014033 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.011993 |
| 2 2 3 2 | 11 8 1 1 | 74 120 | 29216 | 0.009256 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.009314 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.008746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.195657
Printed all double excitations greater than 0.008290
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8810 %
Double Excitation Contribution : 4.1190 %
||T1||/||T2|| : 4.8247
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 | 64 | | 0.553340 |
| 2 3 | 2 1 | 65 | | -0.364169 |
| 3 2 | 1 1 | 33 | | -0.553340 |
| 3 2 | 2 1 | 34 | | 0.364169 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 14 1 1 1 | 92 1 | 92 | -0.010055 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.010055 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.010055 |
| 3 1 1 2 | 1 46 1 1 | 1 108 | 14339 | -0.010055 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.011572 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.014735 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.014542 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.012196 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | 0.008548 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.014408 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.012954 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.021343 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.013259 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.008775 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.010414 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.022813 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.021092 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.031950 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.030477 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.024610 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.023412 |
| 3 1 2 1 | 20 5 1 2 | 52 61 | 23648 | 0.018132 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.012037 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012761 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.018846 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.016960 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.015011 |
| 3 1 2 1 | 6 7 1 2 | 38 63 | 23822 | -0.011421 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.008397 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.014408 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.011553 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.018492 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | 0.011021 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.012347 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.022831 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.027091 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.012363 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.010414 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.019945 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.017869 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.026192 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.024892 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.019305 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.018434 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | 23679 | 0.014572 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.009334 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | 0.009877 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | 0.008496 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.014431 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.016786 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.009373 |
| 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | 0.009461 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.015495 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.014053 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.012053 |
| 2 1 3 1 | 6 7 1 2 | 69 63 | 23853 | -0.009344 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.011021 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.012347 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.022831 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.010414 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.022813 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.021092 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.031950 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.030477 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.024610 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.023412 |
| 4 2 1 2 | 9 7 2 1 | 25 119 | 29073 | -0.018132 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.012037 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012761 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | -0.008496 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.014431 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.016786 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.009373 |
| 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.009461 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.014408 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.012954 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.021343 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.018846 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.016960 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.015011 |
| 4 2 1 2 | 11 9 1 1 | 11 121 | 29247 | 0.011421 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.027091 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.012363 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.014735 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.014542 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | -0.012196 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | -0.008548 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.008397 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.011572 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.013259 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.008775 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.010414 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.019945 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.017869 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.026192 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.024892 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.019305 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.018434 |
| 2 2 3 2 | 25 6 1 1 | 88 118 | 29042 | -0.014572 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.009334 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.009877 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.014408 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.011553 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.018492 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.015495 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.014053 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.012053 |
| 2 2 3 2 | 11 8 1 1 | 74 120 | 29216 | 0.009344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.195838
Printed all double excitations greater than 0.008118
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 68718
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 0.4262955273 11.6000913792
2 0.4286483050 11.6641137172
3 0.4309920481 11.7278902123
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.455345365867927
@@ 4 2 -106.452992588168456
@@ 4 3 -106.450648845025270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6388 %
Double Excitation Contribution (+/-): 0.3442 % / 1.0169 %
||T1||/||T2|| : 8.5127
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 | 64 | | 0.536736 |
| 2 3 | 2 1 | 65 | | -0.383088 |
| 3 2 | 1 1 | 33 | | 0.536736 |
| 3 2 | 2 1 | 34 | | -0.383088 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 14 1 1 1 | 92 1 | (-) 92 | -0.004808 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | 0.004871 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | -0.004871 |
| 3 1 1 2 | 1 46 1 1 | 1 108 | (-) 14339 | -0.004808 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.005616 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.006149 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.007151 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | 0.006112 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | -0.007063 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (+) 23608 | -0.005125 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | 0.005917 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.007399 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.006756 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.011097 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (+) 23538 | 0.004709 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.006434 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.004996 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.010974 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.010172 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.015460 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.014775 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.011967 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.011383 |
| 3 1 2 1 | 20 5 1 2 | 52 61 | (-) 23648 | 0.008822 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.005866 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006209 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.009946 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.008940 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.007962 |
| 3 1 2 1 | 6 7 1 2 | 38 63 | (-) 23822 | -0.006091 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.005978 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.005403 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.005854 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.009110 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.004690 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.005399 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | 0.005270 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | -0.006041 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.009709 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.011104 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.011386 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.013150 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.004827 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.005985 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.005334 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.008963 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.006375 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.008369 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.009770 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.012432 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.010049 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.011968 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.007560 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.009286 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.007402 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.008899 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | (+) 23679 | -0.005947 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | (-) 23679 | 0.007040 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | 0.004774 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.006659 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.007663 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.007630 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.008876 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.004948 |
| 2 1 3 1 | 22 6 1 2 | 85 62 | (-) 23775 | 0.004997 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.006362 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.007931 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.005667 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.007187 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.005169 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.006249 |
| 2 1 3 1 | 6 7 1 2 | 69 63 | (-) 23853 | -0.004857 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.004690 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.005399 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.005270 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.006041 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.009709 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.011104 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.004996 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.010974 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.010172 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.015460 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.014775 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.011967 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.011383 |
| 4 2 1 2 | 9 7 2 1 | 25 119 | (-) 29073 | 0.008822 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.005866 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006209 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.006659 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.007663 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.007630 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.008876 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.004948 |
| 4 2 1 2 | 11 8 2 1 | 27 120 | (-) 29169 | 0.004997 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.007399 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.006756 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.011097 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.009946 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.008940 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007962 |
| 4 2 1 2 | 11 9 1 1 | 11 121 | (-) 29247 | -0.006091 |
| 4 2 1 2 | 1 27 2 1 | 17 139 | (+) 30945 | 0.005947 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.011386 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.013150 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.004827 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.005985 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.006149 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.007151 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.006112 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.007063 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (+) 29002 | -0.005125 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | 0.005917 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.005334 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.006375 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.009770 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.005854 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007402 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.005169 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.005616 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (+) 28932 | 0.004709 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.006434 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.008963 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.008369 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.012432 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.011968 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.009286 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.008899 |
| 2 2 3 2 | 25 6 1 1 | 88 118 | (-) 29042 | 0.007040 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | 0.004774 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.005978 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.005403 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.009110 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.007931 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.007187 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006249 |
| 2 2 3 2 | 11 8 1 1 | 74 120 | (-) 29216 | -0.004857 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.010049 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.006362 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.007560 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.005667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.198634
Printed all double excitations greater than 0.004667
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4509 %
Double Excitation Contribution (+/-): 0.4417 % / 1.1074 %
||T1||/||T2|| : 7.9721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.969458 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | 0.030206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.198445
Printed all double excitations greater than 0.024892
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5773 %
Double Excitation Contribution (+/-): 0.3554 % / 1.0673 %
||T1||/||T2|| : 8.3239
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 | 64 | | 0.559018 |
| 2 3 | 2 1 | 65 | | -0.370917 |
| 3 2 | 1 1 | 33 | | -0.559018 |
| 3 2 | 2 1 | 34 | | 0.370917 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 14 1 1 1 | 92 1 | (-) 92 | 0.005029 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | -0.005029 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | -0.005029 |
| 3 1 1 2 | 1 46 1 1 | 1 108 | (-) 14339 | -0.005029 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | -0.005861 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.006389 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.007442 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.006361 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.007347 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (+) 23608 | 0.005348 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | -0.006160 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.008445 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.007075 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.011245 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (+) 23538 | -0.004905 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.006702 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.006095 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.012049 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.010861 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.016347 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.015482 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.012532 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.011895 |
| 3 1 2 1 | 20 5 1 2 | 52 61 | (-) 23648 | -0.009215 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.006125 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006481 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.009802 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.008817 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007778 |
| 3 1 2 1 | 6 7 1 2 | 38 63 | (-) 23822 | 0.005938 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.006001 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.005314 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.006019 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.008982 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.004838 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.005589 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | -0.005425 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.006250 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.010040 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.011536 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.011826 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.013686 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.005065 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.006242 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.005812 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.009441 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.006844 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.008785 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.010450 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.012993 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.010699 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.012479 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.008024 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.009640 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007838 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009242 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | (+) 23679 | 0.006309 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | (-) 23679 | -0.007305 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | -0.004955 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.006320 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.007355 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.007314 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.008554 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.004773 |
| 2 1 3 1 | 22 6 1 2 | 85 62 | (-) 23775 | -0.004824 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.006430 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.007675 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.005799 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.006956 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.005216 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006007 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.004838 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.005589 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.005425 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.006250 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.010040 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.011536 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.006095 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.012049 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.010861 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.016347 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.015482 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.012532 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.011895 |
| 4 2 1 2 | 9 7 2 1 | 25 119 | (-) 29073 | 0.009215 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.006125 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006481 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.006320 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.007355 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.007314 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.008554 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.004773 |
| 4 2 1 2 | 11 8 2 1 | 27 120 | (-) 29169 | 0.004824 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.008445 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.007075 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.011245 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.009802 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.008817 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007778 |
| 4 2 1 2 | 11 9 1 1 | 11 121 | (-) 29247 | -0.005938 |
| 4 2 1 2 | 1 27 2 1 | 17 139 | (+) 30945 | 0.006309 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.011826 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.013686 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.005065 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.006242 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.006389 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.007442 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.006361 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.007347 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (+) 29002 | -0.005348 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | 0.006160 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.005812 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.006844 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.010450 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.006019 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007838 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.005216 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.005861 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (+) 28932 | 0.004905 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.006702 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.009441 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.008785 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.012993 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.012479 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.009640 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.009242 |
| 2 2 3 2 | 25 6 1 1 | 88 118 | (-) 29042 | 0.007305 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | 0.004955 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.006001 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.005314 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.008982 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.007675 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.006956 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006007 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.010699 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.006430 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.008024 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.005799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.198572
Printed all double excitations greater than 0.004771
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 174
Number of t2 amplitudes : 37780
Total number of amplitudes in ccsd : 37954
Iter. 1: Coupled cluster RSTAR energy : -106.8816408931269422
Iter. 1: Coupled cluster CC3 energy : -106.8907740040821466
Iter. 2: Coupled cluster CC3 energy : -106.8903380324853742
Iter. 3: Coupled cluster CC3 energy : -106.8904278872491034
Iter. 4: Coupled cluster CC3 energy : -106.8904758243167237
Iter. 5: Coupled cluster CC3 energy : -106.8904819390847365
Iter. 6: Coupled cluster CC3 energy : -106.8904766471112993
Iter. 7: Coupled cluster CC3 energy : -106.8904784607256175
Iter. 8: Coupled cluster CC3 energy : -106.8904790700225931
Iter. 9: Coupled cluster CC3 energy : -106.8904787501591045
Iter. 10: Coupled cluster CC3 energy : -106.8904788175744471
Iter. 11: Coupled cluster CC3 energy : -106.8904788227567337
CC3 energy converged to within 0.10D-07 is -106.890478822757
Final 2-norm of the CC vector function: 8.30843312D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.5940637576
Total RSTAR energy: -106.8816408931
Total CC3 energy: -106.8904788228
+--------------------------------------------+
! 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: 37954
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= 0.367015
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2471964519 6.7265576284
2 0.3298662428 8.9761170712
3 0.3653613074 9.9419869104
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.643282370840069
@@ 1 2 -106.560612579939729
@@ 1 3 -106.525117515383030
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0558 %
Double Excitation Contribution : 7.9442 %
||T1||/||T2|| : 3.4041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.699658 |
| 1 1 | 3 2 | 59 | | -0.550259 |
| 1 1 | 6 2 | 62 | | 0.205560 |
| 1 1 | 7 2 | 63 | | -0.195676 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.061553 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.066505 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.060567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.191891
Printed all double excitations greater than 0.056371
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3190 %
Double Excitation Contribution : 7.6810 %
||T1||/||T2|| : 3.4669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.798087 |
| 1 1 | 4 2 | 60 | | -0.423496 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.071088 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.071976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9091
Printed all single excitations greater than 0.192166
Printed all double excitations greater than 0.055429
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4404 %
Double Excitation Contribution : 7.5596 %
||T1||/||T2|| : 3.4969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.648130 |
| 1 1 | 3 2 | 59 | | 0.608600 |
| 1 1 | 6 2 | 62 | | -0.256542 |
| 1 1 | 7 2 | 63 | | 0.206196 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.058371 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.059258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.192292
Printed all double excitations greater than 0.054990
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= 0.365361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247194 6.726498
2 0.329869 8.976184
3 0.365357 9.941865
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.525121991367456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0558 %
Double Excitation Contribution : 7.9442 %
||T1||/||T2|| : 3.4041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.699659 |
| 1 1 | 3 2 | 59 | | -0.550258 |
| 1 1 | 6 2 | 62 | | 0.205558 |
| 1 1 | 7 2 | 63 | | -0.195677 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.061552 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.066505 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.060567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.191891
Printed all double excitations greater than 0.056371
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3231 %
Double Excitation Contribution : 7.6769 %
||T1||/||T2|| : 3.4679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.798112 |
| 1 1 | 4 2 | 60 | | -0.423490 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.071060 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.071962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9092
Printed all single excitations greater than 0.192170
Printed all double excitations greater than 0.055414
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4404 %
Double Excitation Contribution : 7.5596 %
||T1||/||T2|| : 3.4969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.648127 |
| 1 1 | 3 2 | 59 | | 0.608603 |
| 1 1 | 6 2 | 62 | | -0.256543 |
| 1 1 | 7 2 | 63 | | 0.206196 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.058371 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.059258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.192292
Printed all double excitations greater than 0.054989
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= 0.329869
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247227 6.727401
2 0.329884 8.976589
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.560595222008445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1530 %
Double Excitation Contribution : 7.8470 %
||T1||/||T2|| : 3.4269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.700052 |
| 1 1 | 3 2 | 59 | | -0.550492 |
| 1 1 | 6 2 | 62 | | 0.205607 |
| 1 1 | 7 2 | 63 | | -0.195768 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.060660 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.065788 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.060242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.191993
Printed all double excitations greater than 0.056025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4049 %
Double Excitation Contribution : 7.5951 %
||T1||/||T2|| : 3.4880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.798492 |
| 1 1 | 4 2 | 60 | | -0.423607 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.070405 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.071610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9095
Printed all single excitations greater than 0.192255
Printed all double excitations greater than 0.055119
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.247227
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247296 6.729258
Converged root to diff. -0.000068 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.643183143774252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3510 %
Double Excitation Contribution : 7.6490 %
||T1||/||T2|| : 3.4747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.700730 |
| 1 1 | 3 2 | 59 | | -0.551028 |
| 1 1 | 6 2 | 62 | | 0.205879 |
| 1 1 | 7 2 | 63 | | -0.195997 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.058844 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.064307 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.059546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.192199
Printed all double excitations greater than 0.055314
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 75734
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= 0.365842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2425666962 6.6005755675
2 0.3257982334 8.8654209051
3 0.3643571535 9.9146624931
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.647912126532162
@@ 1 2 -106.564680589316851
@@ 1 3 -106.526121669271078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3641 %
Double Excitation Contribution (+/-): 0.8205 % / 1.8154 %
||T1||/||T2|| : 6.0777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.704869 |
| 1 1 | 3 2 | 59 | | -0.568154 |
| 1 1 | 6 2 | 62 | | 0.199881 |
| 1 1 | 7 2 | 63 | | -0.233042 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | 0.007252 |
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007891 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009581 |
| 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | -0.007523 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.010463 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | 0.008303 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.007270 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.012053 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.024488 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.029536 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.009736 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.014854 |
| 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | 0.014886 |
| 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | 0.007501 |
| 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | -0.007824 |
| 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | -0.010716 |
| 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | -0.010420 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.017466 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.022711 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.006935 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.011762 |
| 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | -0.011924 |
| 1 1 1 1 | 26 3 2 2 | 82 59 | (-) 3380 | 0.006799 |
| 1 1 1 1 | 28 3 2 2 | 84 59 | (-) 3545 | 0.008532 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | 0.009387 |
| 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | -0.007661 |
| 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | 0.007677 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.009202 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.010783 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.018162 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.021551 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.015606 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.017622 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.022473 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.026771 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.018274 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.021425 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.015141 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.018289 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.011936 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.014449 |
| 2 1 2 1 | 12 1 1 2 | 124 57 | (+) 7683 | -0.009149 |
| 2 1 2 1 | 12 1 1 2 | 124 57 | (-) 7683 | -0.011547 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.007070 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | 0.006697 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.008439 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.013524 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.017161 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.011505 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.013402 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.017492 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.021795 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.013481 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.016260 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | -0.012661 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | -0.015522 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.009390 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.011555 |
| 2 1 2 1 | 12 3 1 2 | 124 59 | (+) 7685 | 0.007088 |
| 2 1 2 1 | 12 3 1 2 | 124 59 | (-) 7685 | 0.009123 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | 0.008355 |
| 2 1 2 1 | 8 6 1 2 | 120 62 | (-) 7202 | 0.006620 |
| 2 1 2 1 | 4 7 1 2 | 116 63 | (-) 6733 | -0.008235 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.009202 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.010783 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.018162 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.021551 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.015606 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.017622 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.022473 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.026771 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.018274 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.021425 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.015141 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.018289 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.011936 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.014449 |
| 3 1 3 1 | 12 1 1 2 | 155 57 | (+) 11992 | -0.009149 |
| 3 1 3 1 | 12 1 1 2 | 155 57 | (-) 11992 | -0.011547 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.007070 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | 0.006697 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.008439 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.013524 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.017161 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.011505 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.013402 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.017492 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.021795 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.013481 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.016260 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | -0.012661 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | -0.015522 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.009390 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.011555 |
| 3 1 3 1 | 12 3 1 2 | 155 59 | (+) 11994 | 0.007088 |
| 3 1 3 1 | 12 3 1 2 | 155 59 | (-) 11994 | 0.009123 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | 0.008355 |
| 3 1 3 1 | 8 6 1 2 | 151 62 | (-) 11387 | 0.006620 |
| 3 1 3 1 | 4 7 1 2 | 147 63 | (-) 10794 | -0.008235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.197347
Printed all double excitations greater than 0.006494
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2839 %
Double Excitation Contribution (+/-): 0.8498 % / 1.8663 %
||T1||/||T2|| : 5.9848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.788674 |
| 1 1 | 4 2 | 60 | | -0.442250 |
| 1 1 | 6 2 | 62 | | 0.226432 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | -0.034370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9328
Printed all single excitations greater than 0.197265
Printed all double excitations greater than 0.032961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0600 %
Double Excitation Contribution (+/-): 0.9177 % / 2.0224 %
||T1||/||T2|| : 5.7457
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.673204 |
| 1 1 | 3 2 | 59 | | 0.610808 |
| 1 1 | 6 2 | 62 | | -0.262284 |
| 1 1 | 7 2 | 63 | | 0.218558 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | 0.007189 |
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007619 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009642 |
| 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | 0.008288 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.010338 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | -0.009055 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.010086 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.030854 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | -0.008587 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.033973 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.030866 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.011129 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.014725 |
| 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | 0.014452 |
| 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | 0.007953 |
| 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | -0.010461 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.009127 |
| 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | 0.013310 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.019795 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.025724 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.009056 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.012807 |
| 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | 0.012765 |
| 1 1 1 1 | 28 3 2 2 | 84 59 | (-) 3545 | -0.009370 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | -0.012219 |
| 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | 0.010709 |
| 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | -0.008060 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.009896 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.010632 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.019705 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.020505 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.017318 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.018416 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.022986 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.024506 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.020154 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.022503 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.013518 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.015509 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.011911 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.013900 |
| 2 1 2 1 | 12 1 1 2 | 124 57 | (+) 7683 | -0.009339 |
| 2 1 2 1 | 12 1 1 2 | 124 57 | (-) 7683 | -0.011347 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | -0.008662 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.009119 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.015661 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.018193 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.013579 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.015370 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.018502 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.022498 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.016158 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.018903 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.012179 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.015144 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.010272 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.012521 |
| 2 1 2 1 | 12 3 1 2 | 124 59 | (+) 7685 | -0.007977 |
| 2 1 2 1 | 12 3 1 2 | 124 59 | (-) 7685 | -0.010090 |
| 2 1 2 1 | 2 6 1 2 | 114 62 | (-) 6503 | -0.007594 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (+) 6732 | -0.007823 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.009833 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | -0.007458 |
| 2 1 2 1 | 8 6 1 2 | 120 62 | (-) 7202 | -0.007094 |
| 2 1 2 1 | 4 7 1 2 | 116 63 | (-) 6733 | 0.008161 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.009896 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.010632 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.019705 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.020505 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.017318 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.018416 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.022986 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.024506 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.020154 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.022503 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.013518 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.015509 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.011911 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.013900 |
| 3 1 3 1 | 12 1 1 2 | 155 57 | (+) 11992 | -0.009339 |
| 3 1 3 1 | 12 1 1 2 | 155 57 | (-) 11992 | -0.011347 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | -0.008662 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.009119 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.015661 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.018193 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.013579 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.015370 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.018502 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.022498 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.016158 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.018903 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.012179 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.015144 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.010272 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.012521 |
| 3 1 3 1 | 12 3 1 2 | 155 59 | (+) 11994 | -0.007977 |
| 3 1 3 1 | 12 3 1 2 | 155 59 | (-) 11994 | -0.010090 |
| 3 1 3 1 | 2 6 1 2 | 145 62 | (-) 10502 | -0.007594 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (+) 10793 | -0.007823 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.009833 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | -0.007458 |
| 3 1 3 1 | 8 6 1 2 | 151 62 | (-) 11387 | -0.007094 |
| 3 1 3 1 | 4 7 1 2 | 147 63 | (-) 10794 | 0.008161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.197038
Printed all double excitations greater than 0.006859
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= 0.364357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242552 6.600178
2 0.325784 8.865027
3 0.364342 9.914238
Converged root to diff. 0.000016 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.526137259082560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3641 %
Double Excitation Contribution (+/-): 0.8205 % / 1.8154 %
||T1||/||T2|| : 6.0777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.704875 |
| 1 1 | 3 2 | 59 | | -0.568151 |
| 1 1 | 6 2 | 62 | | 0.199881 |
| 1 1 | 7 2 | 63 | | -0.233038 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | 0.007252 |
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007891 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009581 |
| 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | -0.007523 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.010463 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | 0.008303 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.007270 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.012053 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.024488 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.029536 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.009736 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.014854 |
| 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | 0.014886 |
| 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | 0.007501 |
| 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | -0.007824 |
| 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | -0.010716 |
| 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | -0.010420 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.017466 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.022711 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.006935 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.011762 |
| 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | -0.011924 |
| 1 1 1 1 | 26 3 2 2 | 82 59 | (-) 3380 | 0.006799 |
| 1 1 1 1 | 28 3 2 2 | 84 59 | (-) 3545 | 0.008532 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | 0.009387 |
| 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | -0.007661 |
| 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | 0.007677 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.009202 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.010783 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.018162 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.021552 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.015606 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.017622 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.022473 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.026772 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.018274 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.021425 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.015141 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.018290 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.011936 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.014449 |
| 2 1 2 1 | 12 1 1 2 | 124 57 | (+) 7683 | -0.009149 |
| 2 1 2 1 | 12 1 1 2 | 124 57 | (-) 7683 | -0.011547 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.007070 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | 0.006697 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.008439 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.013524 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.017161 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.011505 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.013402 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.017492 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.021795 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.013480 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.016260 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | -0.012661 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | -0.015522 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.009390 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.011555 |
| 2 1 2 1 | 12 3 1 2 | 124 59 | (+) 7685 | 0.007088 |
| 2 1 2 1 | 12 3 1 2 | 124 59 | (-) 7685 | 0.009123 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | 0.008355 |
| 2 1 2 1 | 8 6 1 2 | 120 62 | (-) 7202 | 0.006620 |
| 2 1 2 1 | 4 7 1 2 | 116 63 | (-) 6733 | -0.008235 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.009202 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.010783 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.018162 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.021552 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.015606 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.017622 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.022473 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.026772 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.018274 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.021425 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.015141 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.018290 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.011936 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.014449 |
| 3 1 3 1 | 12 1 1 2 | 155 57 | (+) 11992 | -0.009149 |
| 3 1 3 1 | 12 1 1 2 | 155 57 | (-) 11992 | -0.011547 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.007070 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | 0.006697 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.008439 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.013524 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.017161 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.011505 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.013402 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.017492 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.021795 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.013480 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.016260 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | -0.012661 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | -0.015522 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.009390 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.011555 |
| 3 1 3 1 | 12 3 1 2 | 155 59 | (+) 11994 | 0.007088 |
| 3 1 3 1 | 12 3 1 2 | 155 59 | (-) 11994 | 0.009123 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | 0.008355 |
| 3 1 3 1 | 8 6 1 2 | 151 62 | (-) 11387 | 0.006620 |
| 3 1 3 1 | 4 7 1 2 | 147 63 | (-) 10794 | -0.008235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.197347
Printed all double excitations greater than 0.006494
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2839 %
Double Excitation Contribution (+/-): 0.8498 % / 1.8663 %
||T1||/||T2|| : 5.9848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.788676 |
| 1 1 | 4 2 | 60 | | -0.442252 |
| 1 1 | 6 2 | 62 | | 0.226430 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | -0.034370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9328
Printed all single excitations greater than 0.197265
Printed all double excitations greater than 0.032961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0600 %
Double Excitation Contribution (+/-): 0.9177 % / 2.0224 %
||T1||/||T2|| : 5.7457
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.673197 |
| 1 1 | 3 2 | 59 | | 0.610813 |
| 1 1 | 6 2 | 62 | | -0.262285 |
| 1 1 | 7 2 | 63 | | 0.218562 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | 0.007189 |
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007619 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009642 |
| 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | 0.008288 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.010338 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | -0.009055 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.010086 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.030854 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | -0.008587 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.033973 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.030866 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.011129 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.014725 |
| 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | 0.014452 |
| 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | 0.007953 |
| 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | -0.010461 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.009127 |
| 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | 0.013310 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.019796 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.025724 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.009056 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.012807 |
| 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | 0.012765 |
| 1 1 1 1 | 28 3 2 2 | 84 59 | (-) 3545 | -0.009370 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | -0.012219 |
| 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | 0.010709 |
| 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | -0.008060 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.009896 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.010632 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.019704 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.020505 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.017318 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.018415 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.022986 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.024506 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.020154 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.022503 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.013518 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.015509 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.011911 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.013900 |
| 2 1 2 1 | 12 1 1 2 | 124 57 | (+) 7683 | -0.009339 |
| 2 1 2 1 | 12 1 1 2 | 124 57 | (-) 7683 | -0.011347 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | -0.008662 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.009119 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.015662 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.018193 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.013579 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.015370 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.018502 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.022498 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.016158 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.018903 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.012179 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.015144 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.010272 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.012521 |
| 2 1 2 1 | 12 3 1 2 | 124 59 | (+) 7685 | -0.007978 |
| 2 1 2 1 | 12 3 1 2 | 124 59 | (-) 7685 | -0.010090 |
| 2 1 2 1 | 2 6 1 2 | 114 62 | (-) 6503 | -0.007594 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (+) 6732 | -0.007823 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.009833 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | -0.007458 |
| 2 1 2 1 | 8 6 1 2 | 120 62 | (-) 7202 | -0.007094 |
| 2 1 2 1 | 4 7 1 2 | 116 63 | (-) 6733 | 0.008161 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.009896 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.010632 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.019704 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.020505 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.017318 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.018415 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.022986 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.024506 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.020154 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.022503 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.013518 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.015509 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.011911 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.013900 |
| 3 1 3 1 | 12 1 1 2 | 155 57 | (+) 11992 | -0.009339 |
| 3 1 3 1 | 12 1 1 2 | 155 57 | (-) 11992 | -0.011347 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | -0.008662 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.009119 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.015662 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.018193 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.013579 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.015370 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.018502 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.022498 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.016158 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.018903 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.012179 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.015144 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.010272 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.012521 |
| 3 1 3 1 | 12 3 1 2 | 155 59 | (+) 11994 | -0.007978 |
| 3 1 3 1 | 12 3 1 2 | 155 59 | (-) 11994 | -0.010090 |
| 3 1 3 1 | 2 6 1 2 | 145 62 | (-) 10502 | -0.007594 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (+) 10793 | -0.007823 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.009833 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | -0.007458 |
| 3 1 3 1 | 8 6 1 2 | 151 62 | (-) 11387 | -0.007094 |
| 3 1 3 1 | 4 7 1 2 | 147 63 | (-) 10794 | 0.008161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.197038
Printed all double excitations greater than 0.006859
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= 0.325784
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242539 6.599832
2 0.325789 8.865175
Converged root to diff. -0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.564689643755173
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3968 %
Double Excitation Contribution (+/-): 0.8086 % / 1.7946 %
||T1||/||T2|| : 6.1168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.704984 |
| 1 1 | 3 2 | 59 | | -0.568216 |
| 1 1 | 6 2 | 62 | | 0.199847 |
| 1 1 | 7 2 | 63 | | -0.233089 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | 0.007220 |
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007872 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009549 |
| 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | -0.007499 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.010444 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | 0.008288 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.007156 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.011916 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.024209 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.029346 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.009715 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.014809 |
| 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | 0.014853 |
| 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | 0.007496 |
| 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | -0.007818 |
| 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | -0.010726 |
| 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | -0.010302 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.017279 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.022572 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.006920 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.011727 |
| 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | -0.011897 |
| 1 1 1 1 | 26 3 2 2 | 82 59 | (-) 3380 | 0.006792 |
| 1 1 1 1 | 28 3 2 2 | 84 59 | (-) 3545 | 0.008537 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | 0.009289 |
| 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | -0.007612 |
| 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | 0.007637 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.009058 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.010637 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.017918 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.021301 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.015422 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.017441 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.022255 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.026548 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.018154 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.021305 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.015057 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.018202 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.011911 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.014423 |
| 2 1 2 1 | 12 1 1 2 | 124 57 | (+) 7683 | -0.009140 |
| 2 1 2 1 | 12 1 1 2 | 124 57 | (-) 7683 | -0.011537 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.007072 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | 0.006597 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.008334 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.013352 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.016978 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.011376 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.013274 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.017333 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.021629 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.013396 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.016175 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | -0.012595 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | -0.015452 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.009370 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.011534 |
| 2 1 2 1 | 12 3 1 2 | 124 59 | (+) 7685 | 0.007080 |
| 2 1 2 1 | 12 3 1 2 | 124 59 | (-) 7685 | 0.009114 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | 0.008295 |
| 2 1 2 1 | 8 6 1 2 | 120 62 | (-) 7202 | 0.006592 |
| 2 1 2 1 | 4 7 1 2 | 116 63 | (-) 6733 | -0.008192 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.009058 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.010637 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.017918 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.021301 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.015422 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.017441 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.022255 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.026548 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.018154 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.021305 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.015057 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.018202 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.011911 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.014423 |
| 3 1 3 1 | 12 1 1 2 | 155 57 | (+) 11992 | -0.009140 |
| 3 1 3 1 | 12 1 1 2 | 155 57 | (-) 11992 | -0.011537 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.007072 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | 0.006597 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.008334 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.013352 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.016978 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.011376 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.013274 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.017333 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.021629 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.013396 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.016175 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | -0.012595 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | -0.015452 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.009370 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.011534 |
| 3 1 3 1 | 12 3 1 2 | 155 59 | (+) 11994 | 0.007080 |
| 3 1 3 1 | 12 3 1 2 | 155 59 | (-) 11994 | 0.009114 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | 0.008295 |
| 3 1 3 1 | 8 6 1 2 | 151 62 | (-) 11387 | 0.006592 |
| 3 1 3 1 | 4 7 1 2 | 147 63 | (-) 10794 | -0.008192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.197380
Printed all double excitations greater than 0.006454
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3194 %
Double Excitation Contribution (+/-): 0.8373 % / 1.8433 %
||T1||/||T2|| : 6.0253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.788808 |
| 1 1 | 4 2 | 60 | | -0.442259 |
| 1 1 | 6 2 | 62 | | 0.226508 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | -0.034164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9329
Printed all single excitations greater than 0.197301
Printed all double excitations greater than 0.032745
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242539
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242499 6.598729
Converged root to diff. 0.000041 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.647980003895910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4596 %
Double Excitation Contribution (+/-): 0.7854 % / 1.7549 %
||T1||/||T2|| : 6.1939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.705069 |
| 1 1 | 3 2 | 59 | | -0.568452 |
| 1 1 | 6 2 | 62 | | 0.199921 |
| 1 1 | 7 2 | 63 | | -0.233320 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | 0.007164 |
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007838 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009489 |
| 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | -0.007458 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.010408 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | 0.008264 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.006943 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.011659 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.023670 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.028978 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.009667 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.014715 |
| 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | 0.014786 |
| 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | 0.007478 |
| 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | -0.007803 |
| 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | -0.010736 |
| 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | -0.010078 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.016917 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.022310 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.006891 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.011660 |
| 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | -0.011850 |
| 1 1 1 1 | 26 3 2 2 | 82 59 | (-) 3380 | 0.006780 |
| 1 1 1 1 | 28 3 2 2 | 84 59 | (-) 3545 | 0.008546 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | 0.009098 |
| 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | -0.007524 |
| 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | 0.007570 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.008778 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.010360 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.017442 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.020826 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.015064 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.017096 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.021826 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.026118 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.017916 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.021073 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.014883 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.018025 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.011852 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.014364 |
| 2 1 2 1 | 12 1 1 2 | 124 57 | (+) 7683 | -0.009113 |
| 2 1 2 1 | 12 1 1 2 | 124 57 | (-) 7683 | -0.011509 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.007067 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | 0.006398 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.008132 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.013013 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.016631 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.011123 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.013030 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.017023 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.021316 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.013233 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.016017 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | -0.012463 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | -0.015320 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.009329 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.011495 |
| 2 1 2 1 | 12 3 1 2 | 124 59 | (+) 7685 | 0.007063 |
| 2 1 2 1 | 12 3 1 2 | 124 59 | (-) 7685 | 0.009098 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | 0.008184 |
| 2 1 2 1 | 8 6 1 2 | 120 62 | (-) 7202 | 0.006542 |
| 2 1 2 1 | 4 7 1 2 | 116 63 | (-) 6733 | -0.008111 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.008778 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.010360 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.017442 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.020826 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.015064 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.017096 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.021826 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.026118 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.017916 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.021073 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.014883 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.018025 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.011852 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.014364 |
| 3 1 3 1 | 12 1 1 2 | 155 57 | (+) 11992 | -0.009113 |
| 3 1 3 1 | 12 1 1 2 | 155 57 | (-) 11992 | -0.011509 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.007067 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | 0.006398 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.008132 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.013013 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.016631 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.011123 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.013030 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.017023 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.021316 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.013233 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.016017 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | -0.012463 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | -0.015320 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.009329 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.011495 |
| 3 1 3 1 | 12 3 1 2 | 155 59 | (+) 11994 | 0.007063 |
| 3 1 3 1 | 12 3 1 2 | 155 59 | (-) 11994 | 0.009098 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | 0.008184 |
| 3 1 3 1 | 8 6 1 2 | 151 62 | (-) 11387 | 0.006542 |
| 3 1 3 1 | 4 7 1 2 | 147 63 | (-) 10794 | -0.008111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.197443
Printed all double excitations greater than 0.006375
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
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= 0.396131
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3222111303 8.7678108622
2 0.3560106274 9.6875419655
3 0.3946083767 10.7378401508
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.568267692497855
@@ 2 2 -106.534468195339841
@@ 2 3 -106.495870446059385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4926 %
Double Excitation Contribution : 7.5074 %
||T1||/||T2|| : 3.5100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.762805 |
| 2 1 | 2 2 | 33 | | -0.512122 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.055868 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.054958 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.063867 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.066664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9267
Printed all single excitations greater than 0.192346
Printed all double excitations greater than 0.054799
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7717 %
Double Excitation Contribution : 7.2283 %
||T1||/||T2|| : 3.5825
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 | 63 | | 0.704826 |
| 1 2 | 3 1 | 65 | | -0.546192 |
| 1 2 | 7 1 | 69 | | -0.201846 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.059641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9162
Printed all single excitations greater than 0.192636
Printed all double excitations greater than 0.053771
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4448 %
Double Excitation Contribution : 7.5552 %
||T1||/||T2|| : 3.4980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.544065 |
| 2 1 | 2 2 | 33 | | 0.729083 |
| 2 1 | 4 2 | 35 | | 0.288942 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.058650 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | -0.061480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.192296
Printed all double excitations greater than 0.054974
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= 0.394608
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322209 8.767741
2 0.356008 9.687477
3 0.394605 10.737757
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.495873508735016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4926 %
Double Excitation Contribution : 7.5074 %
||T1||/||T2|| : 3.5100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.762807 |
| 2 1 | 2 2 | 33 | | -0.512119 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.055868 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.054958 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.063867 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.066664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9267
Printed all single excitations greater than 0.192346
Printed all double excitations greater than 0.054799
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7717 %
Double Excitation Contribution : 7.2283 %
||T1||/||T2|| : 3.5825
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 | 63 | | 0.704826 |
| 1 2 | 3 1 | 65 | | -0.546191 |
| 1 2 | 7 1 | 69 | | -0.201845 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.059641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9162
Printed all single excitations greater than 0.192636
Printed all double excitations greater than 0.053771
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4448 %
Double Excitation Contribution : 7.5552 %
||T1||/||T2|| : 3.4980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.544059 |
| 2 1 | 2 2 | 33 | | 0.729086 |
| 2 1 | 4 2 | 35 | | 0.288943 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.058650 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | -0.061480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.192296
Printed all double excitations greater than 0.054974
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= 0.356008
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322222 8.768098
2 0.356006 9.687428
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.534472369696687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5829 %
Double Excitation Contribution : 7.4171 %
||T1||/||T2|| : 3.5330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.763256 |
| 2 1 | 2 2 | 33 | | -0.512294 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.055410 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.054494 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.063156 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.066276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9271
Printed all single excitations greater than 0.192440
Printed all double excitations greater than 0.054469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8456 %
Double Excitation Contribution : 7.1544 %
||T1||/||T2|| : 3.6024
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 | 63 | | 0.705130 |
| 1 2 | 3 1 | 65 | | -0.546397 |
| 1 2 | 7 1 | 69 | | -0.201883 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.059320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9165
Printed all single excitations greater than 0.192713
Printed all double excitations greater than 0.053496
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.322222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322230 8.768330
Converged root to diff. -0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.568248602329390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6552 %
Double Excitation Contribution : 7.3448 %
||T1||/||T2|| : 3.5518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.763577 |
| 2 1 | 2 2 | 33 | | -0.512458 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.055039 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.062583 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.065958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9257
Printed all single excitations greater than 0.192515
Printed all double excitations greater than 0.054203
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
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= 0.394697
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3204871227 8.7208982315
2 0.3521739412 9.5831404226
3 0.3933802405 10.7044208645
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.569991700007591
@@ 2 2 -106.538304881560947
@@ 2 3 -106.497098582271079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3212 %
Double Excitation Contribution (+/-): 0.7696 % / 1.9092 %
||T1||/||T2|| : 6.0275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.769283 |
| 2 1 | 2 2 | 33 | | -0.534530 |
| 2 1 | 3 2 | 34 | | -0.202435 |
| 2 1 | 4 2 | 35 | | -0.209301 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.033629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.197303
Printed all double excitations greater than 0.032734
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6210 %
Double Excitation Contribution (+/-): 0.6451 % / 1.7339 %
||T1||/||T2|| : 6.4058
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 | 63 | | 0.706363 |
| 1 2 | 3 1 | 65 | | -0.559464 |
| 1 2 | 7 1 | 69 | | -0.223996 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.024087 |
| 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | 0.008367 |
| 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | 0.011900 |
| 2 1 1 1 | 11 26 1 2 | 11 82 | (-) 10865 | -0.011262 |
| 2 1 1 1 | 18 26 1 2 | 18 82 | (-) 10872 | 0.007785 |
| 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.010523 |
| 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.021344 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.018503 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | -0.027977 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.023460 |
| 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | -0.020343 |
| 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | -0.016744 |
| 2 1 1 1 | 27 26 2 2 | 58 82 | (-) 10912 | 0.012394 |
| 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | 0.008383 |
| 2 1 1 1 | 22 28 1 2 | 22 84 | (-) 11144 | -0.007035 |
| 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | 0.007642 |
| 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.013070 |
| 2 1 1 1 | 4 29 1 2 | 4 85 | (-) 11260 | -0.009567 |
| 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | -0.006763 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | 0.006174 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | -0.007765 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.012632 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.015787 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.010506 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.012360 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.016602 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.020289 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | -0.012367 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.014808 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | -0.012169 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | 0.014590 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.008762 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.010696 |
| 2 1 1 1 | 4 29 2 2 | 35 85 | (+) 11291 | 0.006457 |
| 2 1 1 1 | 4 29 2 2 | 35 85 | (-) 11291 | -0.007863 |
| 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | -0.008666 |
| 2 1 1 1 | 28 32 2 2 | 59 88 | (+) 11717 | 0.007238 |
| 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | -0.007899 |
| 2 1 1 1 | 17 33 1 2 | 17 89 | (-) 11809 | -0.006369 |
| 2 1 1 1 | 22 34 1 2 | 22 90 | (-) 11948 | 0.007234 |
| 2 1 1 1 | 22 34 2 2 | 53 90 | (-) 11979 | 0.007317 |
| 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | -0.007337 |
| 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | 0.006677 |
| 2 1 1 1 | 1 48 1 2 | 1 104 | (+) 13803 | 0.010460 |
| 2 1 1 1 | 3 48 1 2 | 3 104 | (+) 13805 | -0.008128 |
| 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | 0.008986 |
| 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | -0.009721 |
| 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.007815 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.008657 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.010098 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.017246 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.020163 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | 0.014603 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.016555 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | 0.021626 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | -0.025292 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | 0.017173 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | -0.019919 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | 0.014728 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | -0.017384 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | 0.011330 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | -0.013584 |
| 1 1 2 1 | 27 26 1 2 | 89 82 | (+) 10943 | -0.008499 |
| 1 1 2 1 | 27 26 1 2 | 89 82 | (-) 10943 | 0.010136 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | 0.006591 |
| 1 1 2 1 | 9 28 1 2 | 71 84 | (-) 11193 | -0.010886 |
| 1 1 2 1 | 11 28 1 2 | 73 84 | (-) 11195 | 0.012389 |
| 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | 0.018670 |
| 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | -0.018114 |
| 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | -0.009295 |
| 1 1 2 1 | 29 28 1 2 | 91 84 | (-) 11213 | 0.008924 |
| 1 1 2 1 | 1 32 1 2 | 63 88 | (-) 11721 | -0.006382 |
| 1 1 2 1 | 54 32 1 2 | 116 88 | (-) 11774 | -0.007560 |
| 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | -0.019550 |
| 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | 0.013322 |
| 1 1 2 1 | 40 33 1 2 | 102 89 | (+) 11894 | -0.006343 |
| 1 1 2 1 | 47 33 1 2 | 109 89 | (-) 11901 | -0.006218 |
| 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | 0.006942 |
| 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.021385 |
| 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | -0.015825 |
| 4 1 3 1 | 7 25 1 2 | 125 81 | (-) 10845 | 0.014399 |
| 4 1 3 1 | 8 25 1 2 | 126 81 | (-) 10846 | -0.008309 |
| 4 1 3 1 | 9 25 1 2 | 127 81 | (-) 10847 | -0.016037 |
| 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | -0.024831 |
| 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | -0.007791 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.016087 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.013804 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.021721 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.017539 |
| 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | 0.016539 |
| 4 1 3 1 | 2 32 1 2 | 120 88 | (-) 11778 | -0.006551 |
| 4 1 3 1 | 3 51 1 2 | 121 107 | (+) 14325 | -0.009964 |
| 4 1 3 1 | 5 51 1 2 | 123 107 | (+) 14327 | 0.007856 |
| 2 2 1 2 | 23 7 1 1 | 23 119 | (-) 15835 | 0.006805 |
| 4 2 3 2 | 15 4 1 1 | 133 116 | (+) 15543 | 0.006745 |
| 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.006805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9380
Printed all single excitations greater than 0.197607
Printed all double excitations greater than 0.006170
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1857 %
Double Excitation Contribution (+/-): 0.8602 % / 1.9542 %
||T1||/||T2|| : 5.8764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.575962 |
| 2 1 | 2 2 | 33 | | 0.730371 |
| 2 1 | 4 2 | 35 | | 0.303849 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.008178 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.008810 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.008588 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.025969 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.018299 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.013812 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.015973 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.021813 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.021117 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | 0.017493 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.019724 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.011219 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.013102 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.010082 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.012054 |
| 2 1 1 1 | 24 42 1 1 | 24 42 | (+) 5518 | -0.007949 |
| 2 1 1 1 | 24 42 1 1 | 24 42 | (-) 5518 | 0.009876 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.008554 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.009116 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.016129 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.017501 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.014762 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.015949 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.018418 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.020763 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.017420 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.019602 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.010773 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.013017 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.010122 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.012011 |
| 2 1 1 1 | 24 42 2 1 | 55 42 | (+) 5549 | -0.007997 |
| 2 1 1 1 | 24 42 2 1 | 55 42 | (-) 5549 | 0.009838 |
| 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.008276 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.029136 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.030785 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.010535 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.015254 |
| 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.015237 |
| 2 1 1 1 | 20 43 1 1 | 20 43 | (-) 5648 | -0.007948 |
| 2 1 1 1 | 22 43 1 1 | 22 43 | (-) 5650 | 0.007617 |
| 2 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.011080 |
| 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.012052 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.019382 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.018223 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.018077 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.016226 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.025564 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.019435 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.022087 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | 0.014038 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.017599 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.012467 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.014667 |
| 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | -0.009597 |
| 2 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.007112 |
| 2 1 1 1 | 6 46 1 1 | 6 46 | (-) 6036 | -0.007963 |
| 2 1 1 1 | 31 46 1 1 | 31 46 | (+) 6061 | 0.006861 |
| 2 1 1 1 | 31 46 1 1 | 31 46 | (-) 6061 | -0.007890 |
| 2 1 1 1 | 2 46 2 1 | 33 46 | (+) 6063 | 0.008940 |
| 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | -0.010392 |
| 2 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.007216 |
| 2 1 1 1 | 6 46 2 1 | 37 46 | (+) 6067 | 0.006774 |
| 2 1 1 1 | 6 46 2 1 | 37 46 | (-) 6067 | -0.007867 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.013509 |
| 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | -0.009150 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.014533 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | -0.007921 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.025164 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.026300 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.010041 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.012529 |
| 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | -0.012254 |
| 1 1 2 1 | 52 41 1 1 | 114 41 | (-) 5474 | -0.007042 |
| 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | 0.009049 |
| 1 1 2 1 | 20 42 1 1 | 82 42 | (+) 5576 | -0.007371 |
| 1 1 2 1 | 20 42 1 1 | 82 42 | (-) 5576 | 0.009920 |
| 1 1 2 1 | 26 42 1 1 | 88 42 | (+) 5582 | 0.007967 |
| 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | -0.010771 |
| 1 1 2 1 | 2 43 1 1 | 64 43 | (+) 5692 | -0.009773 |
| 1 1 2 1 | 2 43 1 1 | 64 43 | (-) 5692 | 0.011823 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007017 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.009806 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.010589 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | 0.019077 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | -0.021047 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.016213 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.017894 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.023018 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.026065 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.019152 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.022077 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | 0.014920 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | -0.017576 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.012233 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.014587 |
| 1 1 2 1 | 33 43 1 1 | 95 43 | (+) 5723 | -0.009487 |
| 1 1 2 1 | 33 43 1 1 | 95 43 | (-) 5723 | 0.011766 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.007038 |
| 1 1 2 1 | 34 44 1 1 | 96 44 | (+) 5858 | -0.007436 |
| 1 1 2 1 | 21 45 1 1 | 83 45 | (-) 5979 | -0.010357 |
| 1 1 2 1 | 27 45 1 1 | 89 45 | (-) 5985 | 0.010960 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.015777 |
| 4 1 3 1 | 14 42 1 1 | 132 42 | (-) 5626 | -0.010149 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.017259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.197166
Printed all double excitations greater than 0.006710
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= 0.393380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320475 8.720561
2 0.352163 9.582856
3 0.393367 10.704068
Converged root to diff. 0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.497111545565247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3212 %
Double Excitation Contribution (+/-): 0.7696 % / 1.9092 %
||T1||/||T2|| : 6.0274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.769296 |
| 2 1 | 2 2 | 33 | | -0.534514 |
| 2 1 | 3 2 | 34 | | -0.202436 |
| 2 1 | 4 2 | 35 | | -0.209294 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.033630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.197303
Printed all double excitations greater than 0.032734
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6210 %
Double Excitation Contribution (+/-): 0.6451 % / 1.7339 %
||T1||/||T2|| : 6.4058
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 | 63 | | 0.706363 |
| 1 2 | 3 1 | 65 | | -0.559464 |
| 1 2 | 7 1 | 69 | | -0.223996 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.024087 |
| 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | 0.008367 |
| 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | 0.011900 |
| 2 1 1 1 | 11 26 1 2 | 11 82 | (-) 10865 | -0.011262 |
| 2 1 1 1 | 18 26 1 2 | 18 82 | (-) 10872 | 0.007785 |
| 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.010523 |
| 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.021344 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.018503 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | -0.027977 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.023460 |
| 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | -0.020343 |
| 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | -0.016744 |
| 2 1 1 1 | 27 26 2 2 | 58 82 | (-) 10912 | 0.012394 |
| 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | 0.008383 |
| 2 1 1 1 | 22 28 1 2 | 22 84 | (-) 11144 | -0.007035 |
| 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | 0.007642 |
| 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.013070 |
| 2 1 1 1 | 4 29 1 2 | 4 85 | (-) 11260 | -0.009567 |
| 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | -0.006763 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | 0.006174 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | -0.007765 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.012632 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.015787 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.010506 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.012360 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.016602 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.020289 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | -0.012367 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.014808 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | -0.012169 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | 0.014590 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.008762 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.010696 |
| 2 1 1 1 | 4 29 2 2 | 35 85 | (+) 11291 | 0.006457 |
| 2 1 1 1 | 4 29 2 2 | 35 85 | (-) 11291 | -0.007863 |
| 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | -0.008666 |
| 2 1 1 1 | 28 32 2 2 | 59 88 | (+) 11717 | 0.007238 |
| 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | -0.007899 |
| 2 1 1 1 | 17 33 1 2 | 17 89 | (-) 11809 | -0.006369 |
| 2 1 1 1 | 22 34 1 2 | 22 90 | (-) 11948 | 0.007234 |
| 2 1 1 1 | 22 34 2 2 | 53 90 | (-) 11979 | 0.007317 |
| 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | -0.007337 |
| 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | 0.006677 |
| 2 1 1 1 | 1 48 1 2 | 1 104 | (+) 13803 | 0.010460 |
| 2 1 1 1 | 3 48 1 2 | 3 104 | (+) 13805 | -0.008128 |
| 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | 0.008986 |
| 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | -0.009721 |
| 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.007815 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.008657 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.010098 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.017246 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.020163 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | 0.014603 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.016555 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | 0.021626 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | -0.025292 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | 0.017173 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | -0.019919 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | 0.014728 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | -0.017384 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | 0.011330 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | -0.013584 |
| 1 1 2 1 | 27 26 1 2 | 89 82 | (+) 10943 | -0.008499 |
| 1 1 2 1 | 27 26 1 2 | 89 82 | (-) 10943 | 0.010136 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | 0.006591 |
| 1 1 2 1 | 9 28 1 2 | 71 84 | (-) 11193 | -0.010886 |
| 1 1 2 1 | 11 28 1 2 | 73 84 | (-) 11195 | 0.012389 |
| 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | 0.018670 |
| 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | -0.018114 |
| 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | -0.009295 |
| 1 1 2 1 | 29 28 1 2 | 91 84 | (-) 11213 | 0.008924 |
| 1 1 2 1 | 1 32 1 2 | 63 88 | (-) 11721 | -0.006382 |
| 1 1 2 1 | 54 32 1 2 | 116 88 | (-) 11774 | -0.007560 |
| 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | -0.019550 |
| 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | 0.013322 |
| 1 1 2 1 | 40 33 1 2 | 102 89 | (+) 11894 | -0.006343 |
| 1 1 2 1 | 47 33 1 2 | 109 89 | (-) 11901 | -0.006218 |
| 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | 0.006942 |
| 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.021385 |
| 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | -0.015825 |
| 4 1 3 1 | 7 25 1 2 | 125 81 | (-) 10845 | 0.014399 |
| 4 1 3 1 | 8 25 1 2 | 126 81 | (-) 10846 | -0.008309 |
| 4 1 3 1 | 9 25 1 2 | 127 81 | (-) 10847 | -0.016037 |
| 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | -0.024831 |
| 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | -0.007791 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.016087 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.013804 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.021721 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.017539 |
| 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | 0.016539 |
| 4 1 3 1 | 2 32 1 2 | 120 88 | (-) 11778 | -0.006551 |
| 4 1 3 1 | 3 51 1 2 | 121 107 | (+) 14325 | -0.009964 |
| 4 1 3 1 | 5 51 1 2 | 123 107 | (+) 14327 | 0.007856 |
| 2 2 1 2 | 23 7 1 1 | 23 119 | (-) 15835 | 0.006805 |
| 4 2 3 2 | 15 4 1 1 | 133 116 | (+) 15543 | 0.006745 |
| 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.006805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9380
Printed all single excitations greater than 0.197607
Printed all double excitations greater than 0.006170
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1857 %
Double Excitation Contribution (+/-): 0.8602 % / 1.9542 %
||T1||/||T2|| : 5.8764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.575943 |
| 2 1 | 2 2 | 33 | | 0.730384 |
| 2 1 | 4 2 | 35 | | 0.303854 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.008178 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.008810 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.008587 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.025969 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.018298 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.013812 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.015972 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.021813 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.021116 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | 0.017493 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.019723 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.011219 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.013101 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.010082 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.012053 |
| 2 1 1 1 | 24 42 1 1 | 24 42 | (+) 5518 | -0.007949 |
| 2 1 1 1 | 24 42 1 1 | 24 42 | (-) 5518 | 0.009876 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.008554 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.009116 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.016128 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.017501 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.014761 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.015949 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.018417 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.020762 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.017420 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.019601 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.010772 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.013017 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.010122 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.012011 |
| 2 1 1 1 | 24 42 2 1 | 55 42 | (+) 5549 | -0.007996 |
| 2 1 1 1 | 24 42 2 1 | 55 42 | (-) 5549 | 0.009838 |
| 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.008276 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.029136 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.030786 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.010535 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.015255 |
| 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.015238 |
| 2 1 1 1 | 20 43 1 1 | 20 43 | (-) 5648 | -0.007949 |
| 2 1 1 1 | 22 43 1 1 | 22 43 | (-) 5650 | 0.007617 |
| 2 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.011081 |
| 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.012052 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.019383 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.018223 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.018078 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.016227 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.025565 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.019435 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.022087 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | 0.014038 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.017599 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.012467 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.014667 |
| 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | -0.009597 |
| 2 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.007112 |
| 2 1 1 1 | 6 46 1 1 | 6 46 | (-) 6036 | -0.007963 |
| 2 1 1 1 | 31 46 1 1 | 31 46 | (+) 6061 | 0.006861 |
| 2 1 1 1 | 31 46 1 1 | 31 46 | (-) 6061 | -0.007890 |
| 2 1 1 1 | 2 46 2 1 | 33 46 | (+) 6063 | 0.008940 |
| 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | -0.010392 |
| 2 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.007216 |
| 2 1 1 1 | 6 46 2 1 | 37 46 | (+) 6067 | 0.006774 |
| 2 1 1 1 | 6 46 2 1 | 37 46 | (-) 6067 | -0.007868 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.013508 |
| 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | -0.009149 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.014533 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | -0.007921 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.025163 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.026299 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.010041 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.012529 |
| 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | -0.012254 |
| 1 1 2 1 | 52 41 1 1 | 114 41 | (-) 5474 | -0.007041 |
| 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | 0.009049 |
| 1 1 2 1 | 20 42 1 1 | 82 42 | (+) 5576 | -0.007371 |
| 1 1 2 1 | 20 42 1 1 | 82 42 | (-) 5576 | 0.009920 |
| 1 1 2 1 | 26 42 1 1 | 88 42 | (+) 5582 | 0.007967 |
| 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | -0.010771 |
| 1 1 2 1 | 2 43 1 1 | 64 43 | (+) 5692 | -0.009773 |
| 1 1 2 1 | 2 43 1 1 | 64 43 | (-) 5692 | 0.011823 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007017 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.009806 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.010589 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | 0.019077 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | -0.021047 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.016213 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.017894 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.023018 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.026066 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.019153 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.022078 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | 0.014920 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | -0.017577 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.012233 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.014587 |
| 1 1 2 1 | 33 43 1 1 | 95 43 | (+) 5723 | -0.009487 |
| 1 1 2 1 | 33 43 1 1 | 95 43 | (-) 5723 | 0.011766 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.007038 |
| 1 1 2 1 | 34 44 1 1 | 96 44 | (+) 5858 | -0.007436 |
| 1 1 2 1 | 21 45 1 1 | 83 45 | (-) 5979 | -0.010357 |
| 1 1 2 1 | 27 45 1 1 | 89 45 | (-) 5985 | 0.010960 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.015777 |
| 4 1 3 1 | 14 42 1 1 | 132 42 | (-) 5626 | -0.010149 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.017260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.197166
Printed all double excitations greater than 0.006710
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= 0.352163
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320484 8.720824
2 0.352140 9.582226
Converged root to diff. 0.000023 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.538338483834764
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3582 %
Double Excitation Contribution (+/-): 0.7584 % / 1.8834 %
||T1||/||T2|| : 6.0706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.769506 |
| 2 1 | 2 2 | 33 | | -0.534571 |
| 2 1 | 3 2 | 34 | | -0.202446 |
| 2 1 | 4 2 | 35 | | -0.209291 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.033413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.197340
Printed all double excitations greater than 0.032508
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6502 %
Double Excitation Contribution (+/-): 0.6359 % / 1.7139 %
||T1||/||T2|| : 6.4464
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 | 63 | | 0.706471 |
| 1 2 | 3 1 | 65 | | -0.559558 |
| 1 2 | 7 1 | 69 | | -0.224005 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.023920 |
| 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | 0.008343 |
| 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | 0.011861 |
| 2 1 1 1 | 11 26 1 2 | 11 82 | (-) 10865 | -0.011237 |
| 2 1 1 1 | 16 26 1 2 | 16 82 | (-) 10870 | 0.006149 |
| 2 1 1 1 | 18 26 1 2 | 18 82 | (-) 10872 | 0.007795 |
| 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.010409 |
| 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.021153 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.018358 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | -0.027804 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.023361 |
| 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | -0.020274 |
| 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | -0.016721 |
| 2 1 1 1 | 27 26 2 2 | 58 82 | (-) 10912 | 0.012386 |
| 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | 0.008383 |
| 2 1 1 1 | 22 28 1 2 | 22 84 | (-) 11144 | -0.007017 |
| 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | 0.007632 |
| 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.013054 |
| 2 1 1 1 | 4 29 1 2 | 4 85 | (-) 11260 | -0.009561 |
| 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | -0.006762 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | -0.007675 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.012480 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.015636 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.010394 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.012250 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.016463 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.020153 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | -0.012296 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.014737 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | -0.012112 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | 0.014534 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.008746 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.010680 |
| 2 1 1 1 | 4 29 2 2 | 35 85 | (+) 11291 | 0.006451 |
| 2 1 1 1 | 4 29 2 2 | 35 85 | (-) 11291 | -0.007859 |
| 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | -0.008538 |
| 2 1 1 1 | 28 32 2 2 | 59 88 | (+) 11717 | 0.007127 |
| 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | -0.007852 |
| 2 1 1 1 | 17 33 1 2 | 17 89 | (-) 11809 | -0.006349 |
| 2 1 1 1 | 22 34 1 2 | 22 90 | (-) 11948 | 0.007201 |
| 2 1 1 1 | 22 34 2 2 | 53 90 | (-) 11979 | 0.007281 |
| 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | -0.007323 |
| 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | 0.006650 |
| 2 1 1 1 | 1 48 1 2 | 1 104 | (+) 13803 | 0.010419 |
| 2 1 1 1 | 3 48 1 2 | 3 104 | (+) 13805 | -0.008098 |
| 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | 0.008959 |
| 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | -0.009707 |
| 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.007825 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.008529 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.009973 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.017029 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.019952 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | 0.014440 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.016397 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | 0.021431 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | -0.025104 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | 0.017067 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | -0.019815 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | 0.014653 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | -0.017311 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | 0.011307 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | -0.013562 |
| 1 1 2 1 | 27 26 1 2 | 89 82 | (+) 10943 | -0.008491 |
| 1 1 2 1 | 27 26 1 2 | 89 82 | (-) 10943 | 0.010129 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | 0.006592 |
| 1 1 2 1 | 9 28 1 2 | 71 84 | (-) 11193 | -0.010673 |
| 1 1 2 1 | 11 28 1 2 | 73 84 | (-) 11195 | 0.012184 |
| 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | 0.018447 |
| 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | -0.018001 |
| 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | -0.009268 |
| 1 1 2 1 | 29 28 1 2 | 91 84 | (-) 11213 | 0.008906 |
| 1 1 2 1 | 1 32 1 2 | 63 88 | (-) 11721 | -0.006307 |
| 1 1 2 1 | 54 32 1 2 | 116 88 | (-) 11774 | -0.007519 |
| 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | -0.019262 |
| 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | 0.013135 |
| 1 1 2 1 | 40 33 1 2 | 102 89 | (+) 11894 | -0.006249 |
| 1 1 2 1 | 47 33 1 2 | 109 89 | (-) 11901 | -0.006193 |
| 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | 0.006915 |
| 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.021208 |
| 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | -0.015701 |
| 4 1 3 1 | 7 25 1 2 | 125 81 | (-) 10845 | 0.014107 |
| 4 1 3 1 | 8 25 1 2 | 126 81 | (-) 10846 | -0.008159 |
| 4 1 3 1 | 9 25 1 2 | 127 81 | (-) 10847 | -0.015751 |
| 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | -0.024510 |
| 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | -0.007713 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.015954 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.013702 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.021596 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.017470 |
| 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | 0.016487 |
| 4 1 3 1 | 2 32 1 2 | 120 88 | (-) 11778 | -0.006532 |
| 4 1 3 1 | 3 51 1 2 | 121 107 | (+) 14325 | -0.009938 |
| 4 1 3 1 | 5 51 1 2 | 123 107 | (+) 14327 | 0.007837 |
| 2 2 1 2 | 23 7 1 1 | 23 119 | (-) 15835 | 0.006801 |
| 4 2 3 2 | 15 4 1 1 | 133 116 | (+) 15543 | 0.006754 |
| 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.006801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9380
Printed all single excitations greater than 0.197636
Printed all double excitations greater than 0.006132
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.320484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320487 8.720887
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.569992118139851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3842 %
Double Excitation Contribution (+/-): 0.7504 % / 1.8654 %
||T1||/||T2|| : 6.1016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.769624 |
| 2 1 | 2 2 | 33 | | -0.534635 |
| 2 1 | 3 2 | 34 | | -0.202476 |
| 2 1 | 4 2 | 35 | | -0.209294 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.033256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.197367
Printed all double excitations greater than 0.032347
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
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= 0.396131
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3222111303 8.7678108622
2 0.3560106274 9.6875419655
3 0.3946083767 10.7378401508
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.568267692497841
@@ 3 2 -106.534468195339855
@@ 3 3 -106.495870446059399
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4926 %
Double Excitation Contribution : 7.5074 %
||T1||/||T2|| : 3.5100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.762805 |
| 3 1 | 2 2 | 33 | | -0.512122 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.054958 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.055868 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.063867 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.066664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9267
Printed all single excitations greater than 0.192346
Printed all double excitations greater than 0.054799
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7717 %
Double Excitation Contribution : 7.2283 %
||T1||/||T2|| : 3.5825
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 | 79 | | 0.704826 |
| 1 3 | 3 1 | 81 | | -0.546192 |
| 1 3 | 7 1 | 85 | | -0.201846 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.059641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9162
Printed all single excitations greater than 0.192636
Printed all double excitations greater than 0.053771
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4448 %
Double Excitation Contribution : 7.5552 %
||T1||/||T2|| : 3.4980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.544065 |
| 3 1 | 2 2 | 33 | | 0.729083 |
| 3 1 | 4 2 | 35 | | 0.288942 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.058650 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | -0.061480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.192296
Printed all double excitations greater than 0.054974
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= 0.394608
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322209 8.767741
2 0.356008 9.687477
3 0.394605 10.737757
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.495873508735045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4926 %
Double Excitation Contribution : 7.5074 %
||T1||/||T2|| : 3.5100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.762807 |
| 3 1 | 2 2 | 33 | | -0.512119 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.054958 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.055868 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.063867 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.066664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9267
Printed all single excitations greater than 0.192346
Printed all double excitations greater than 0.054799
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7717 %
Double Excitation Contribution : 7.2283 %
||T1||/||T2|| : 3.5825
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 | 79 | | 0.704826 |
| 1 3 | 3 1 | 81 | | -0.546191 |
| 1 3 | 7 1 | 85 | | -0.201845 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.059641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9162
Printed all single excitations greater than 0.192636
Printed all double excitations greater than 0.053771
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4448 %
Double Excitation Contribution : 7.5552 %
||T1||/||T2|| : 3.4980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.544059 |
| 3 1 | 2 2 | 33 | | 0.729086 |
| 3 1 | 4 2 | 35 | | 0.288943 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.058650 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | -0.061480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.192296
Printed all double excitations greater than 0.054974
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= 0.356008
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322222 8.768098
2 0.356006 9.687428
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.534472369696701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5829 %
Double Excitation Contribution : 7.4171 %
||T1||/||T2|| : 3.5330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.763256 |
| 3 1 | 2 2 | 33 | | -0.512294 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.054494 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.055410 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.063156 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.066276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9271
Printed all single excitations greater than 0.192440
Printed all double excitations greater than 0.054469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8456 %
Double Excitation Contribution : 7.1544 %
||T1||/||T2|| : 3.6024
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 | 79 | | 0.705130 |
| 1 3 | 3 1 | 81 | | -0.546397 |
| 1 3 | 7 1 | 85 | | -0.201883 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.059320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9165
Printed all single excitations greater than 0.192713
Printed all double excitations greater than 0.053496
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.322222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322230 8.768330
Converged root to diff. -0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.568248602329376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6552 %
Double Excitation Contribution : 7.3448 %
||T1||/||T2|| : 3.5518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.763577 |
| 3 1 | 2 2 | 33 | | -0.512458 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.055039 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.062583 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.065958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9257
Printed all single excitations greater than 0.192515
Printed all double excitations greater than 0.054203
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
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= 0.394697
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3204871227 8.7208982315
2 0.3521739412 9.5831404226
3 0.3933802405 10.7044208645
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.569991700007591
@@ 3 2 -106.538304881560961
@@ 3 3 -106.497098582271093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3212 %
Double Excitation Contribution (+/-): 0.7696 % / 1.9092 %
||T1||/||T2|| : 6.0275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.769283 |
| 3 1 | 2 2 | 33 | | -0.534530 |
| 3 1 | 3 2 | 34 | | -0.202435 |
| 3 1 | 4 2 | 35 | | -0.209301 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.033629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.197303
Printed all double excitations greater than 0.032734
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6210 %
Double Excitation Contribution (+/-): 0.6451 % / 1.7339 %
||T1||/||T2|| : 6.4058
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 | 79 | | 0.706363 |
| 1 3 | 3 1 | 81 | | -0.559464 |
| 1 3 | 7 1 | 85 | | -0.223996 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | 0.008986 |
| 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | -0.009721 |
| 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.010098 |
| 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.020163 |
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.016555 |
| 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | -0.025292 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | -0.019919 |
| 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | -0.017384 |
| 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | -0.013584 |
| 3 1 1 1 | 28 47 1 2 | 28 103 | (-) 13696 | 0.010136 |
| 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | 0.006591 |
| 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.010523 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.021344 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.018503 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | -0.027977 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.023460 |
| 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | -0.020343 |
| 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | -0.016744 |
| 3 1 1 1 | 28 47 2 2 | 59 103 | (-) 13727 | 0.012394 |
| 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | 0.008383 |
| 3 1 1 1 | 10 49 2 2 | 41 105 | (-) 13977 | -0.010886 |
| 3 1 1 1 | 12 49 2 2 | 43 105 | (-) 13979 | 0.012389 |
| 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | 0.018670 |
| 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | -0.018114 |
| 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | -0.009295 |
| 3 1 1 1 | 30 49 2 2 | 61 105 | (-) 13997 | 0.008924 |
| 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | 0.016539 |
| 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.013070 |
| 3 1 1 1 | 5 50 1 2 | 5 106 | (-) 14075 | -0.009567 |
| 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | -0.006763 |
| 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | -0.008666 |
| 3 1 1 1 | 29 53 1 2 | 29 109 | (+) 14501 | 0.007238 |
| 3 1 1 1 | 2 53 2 2 | 33 109 | (-) 14505 | -0.006382 |
| 3 1 1 1 | 23 55 1 2 | 23 111 | (-) 14763 | 0.007234 |
| 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.006942 |
| 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.007815 |
| 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | -0.019550 |
| 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | 0.013322 |
| 4 1 2 1 | 10 54 1 2 | 72 110 | (+) 14678 | -0.006343 |
| 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.006805 |
| 1 1 3 1 | 17 46 1 2 | 95 102 | (-) 13629 | 0.014399 |
| 1 1 3 1 | 18 46 1 2 | 96 102 | (-) 13630 | -0.008309 |
| 1 1 3 1 | 19 46 1 2 | 97 102 | (-) 13631 | -0.016037 |
| 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | -0.024831 |
| 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.024087 |
| 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | 0.008367 |
| 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | 0.011900 |
| 1 1 3 1 | 37 46 1 2 | 115 102 | (-) 13649 | -0.011262 |
| 1 1 3 1 | 44 46 1 2 | 122 102 | (-) 13656 | 0.007785 |
| 1 1 3 1 | 48 48 1 2 | 126 104 | (-) 13928 | -0.007035 |
| 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | 0.007642 |
| 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | -0.007765 |
| 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.015787 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.012360 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.020289 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.014808 |
| 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | 0.014590 |
| 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.010696 |
| 1 1 3 1 | 30 49 1 2 | 108 105 | (-) 14044 | -0.007863 |
| 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | -0.007791 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.016087 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.013804 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.021721 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.017539 |
| 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | -0.007899 |
| 1 1 3 1 | 12 53 1 2 | 90 109 | (-) 14562 | -0.006369 |
| 1 1 3 1 | 39 53 1 2 | 117 109 | (-) 14589 | -0.007560 |
| 1 1 3 1 | 43 53 1 2 | 121 109 | (-) 14593 | -0.006551 |
| 1 1 3 1 | 1 54 1 2 | 79 110 | (-) 14685 | -0.006218 |
| 1 1 3 1 | 48 54 1 2 | 126 110 | (-) 14732 | 0.007317 |
| 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.021385 |
| 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | -0.015825 |
| 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | -0.007337 |
| 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | 0.006677 |
| 1 2 3 2 | 27 12 1 1 | 105 124 | (+) 16587 | 0.010460 |
| 1 2 3 2 | 29 12 1 1 | 107 124 | (+) 16589 | -0.008128 |
| 1 2 3 2 | 13 16 1 1 | 91 128 | (+) 17109 | -0.009964 |
| 1 2 3 2 | 15 16 1 1 | 93 128 | (+) 17111 | 0.007856 |
| 1 2 3 2 | 25 25 1 1 | 103 137 | (+) 18327 | 0.006745 |
| 1 2 3 2 | 49 27 1 1 | 127 139 | (-) 18619 | -0.006805 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | -0.014603 |
| 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | -0.017173 |
| 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | 0.012367 |
| 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | -0.011330 |
| 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.008762 |
| 4 1 1 2 | 15 45 1 1 | 15 107 | (+) 33295 | 0.008499 |
| 4 1 1 2 | 1 45 2 1 | 17 107 | (+) 33297 | -0.006457 |
| 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.008657 |
| 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | -0.006174 |
| 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.010506 |
| 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | -0.014728 |
| 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | 0.012169 |
| 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.017246 |
| 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.012632 |
| 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | -0.021626 |
| 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.016602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9380
Printed all single excitations greater than 0.197607
Printed all double excitations greater than 0.006170
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1857 %
Double Excitation Contribution (+/-): 0.8602 % / 1.9542 %
||T1||/||T2|| : 5.8764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.575962 |
| 3 1 | 2 2 | 33 | | 0.730371 |
| 3 1 | 4 2 | 35 | | 0.303849 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.008178 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.008810 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.009116 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.017501 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.015949 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.020763 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.019602 |
| 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.013017 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.012011 |
| 3 1 1 1 | 24 42 1 1 | 24 42 | (-) 5518 | 0.009838 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.008588 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.025969 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.018299 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.013812 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.015973 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.021813 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.021117 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.017493 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.019724 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.011219 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.013102 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.010082 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.012054 |
| 3 1 1 1 | 24 42 2 1 | 55 42 | (+) 5549 | -0.007949 |
| 3 1 1 1 | 24 42 2 1 | 55 42 | (-) 5549 | 0.009876 |
| 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.008276 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.029136 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.030785 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.010535 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.015254 |
| 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.015237 |
| 3 1 1 1 | 20 43 1 1 | 20 43 | (-) 5648 | -0.007948 |
| 3 1 1 1 | 22 43 1 1 | 22 43 | (-) 5650 | 0.007617 |
| 3 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.011080 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.010589 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.021047 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.017894 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.026065 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.022077 |
| 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.017576 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.014587 |
| 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | -0.010392 |
| 3 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.007216 |
| 3 1 1 1 | 6 46 1 1 | 6 46 | (-) 6036 | -0.007867 |
| 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | -0.009597 |
| 3 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.007112 |
| 3 1 1 1 | 6 46 2 1 | 37 46 | (-) 6067 | -0.007963 |
| 4 1 2 1 | 2 43 1 1 | 64 43 | (-) 5692 | 0.011766 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007038 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.013509 |
| 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | -0.009150 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.014533 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | -0.007921 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.025164 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.026300 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.010041 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.012529 |
| 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | -0.012254 |
| 1 1 3 1 | 36 41 1 1 | 114 41 | (-) 5474 | -0.007042 |
| 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | 0.009049 |
| 1 1 3 1 | 4 42 1 1 | 82 42 | (+) 5576 | -0.007371 |
| 1 1 3 1 | 4 42 1 1 | 82 42 | (-) 5576 | 0.009920 |
| 1 1 3 1 | 10 42 1 1 | 88 42 | (+) 5582 | 0.007967 |
| 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | -0.010771 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.015777 |
| 1 1 3 1 | 54 42 1 1 | 132 42 | (-) 5626 | -0.010149 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.017259 |
| 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.012052 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | -0.019382 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.018223 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.018077 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.016226 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.025564 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.019435 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.022087 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | 0.014038 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | -0.017599 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.012467 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.014667 |
| 1 1 3 1 | 17 43 1 1 | 95 43 | (+) 5723 | -0.009773 |
| 1 1 3 1 | 17 43 1 1 | 95 43 | (-) 5723 | 0.011823 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.007017 |
| 1 1 3 1 | 49 44 1 1 | 127 44 | (+) 5889 | -0.007436 |
| 1 1 3 1 | 5 45 1 1 | 83 45 | (-) 5979 | -0.010357 |
| 1 1 3 1 | 11 45 1 1 | 89 45 | (-) 5985 | 0.010960 |
| 1 1 3 1 | 56 45 1 1 | 134 45 | (-) 6030 | -0.007890 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | -0.017420 |
| 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.010773 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.010122 |
| 4 2 1 1 | 7 16 1 2 | 7 47 | (+) 27647 | 0.007997 |
| 4 2 1 1 | 7 20 2 2 | 23 51 | (+) 28039 | -0.006861 |
| 4 2 1 1 | 9 20 2 2 | 25 51 | (+) 28041 | -0.008940 |
| 4 2 1 1 | 13 20 2 2 | 29 51 | (+) 28045 | -0.006774 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.009806 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | -0.019077 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.016213 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.023018 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.019152 |
| 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | -0.014920 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.012233 |
| 3 2 2 1 | 15 17 1 2 | 47 48 | (+) 27781 | 0.009487 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.008554 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.016129 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.014762 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.018418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.197166
Printed all double excitations greater than 0.006710
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= 0.393380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320475 8.720561
2 0.352163 9.582856
3 0.393367 10.704068
Converged root to diff. 0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.497111545565261
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3212 %
Double Excitation Contribution (+/-): 0.7696 % / 1.9092 %
||T1||/||T2|| : 6.0274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.769296 |
| 3 1 | 2 2 | 33 | | -0.534514 |
| 3 1 | 3 2 | 34 | | -0.202436 |
| 3 1 | 4 2 | 35 | | -0.209294 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.033630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.197303
Printed all double excitations greater than 0.032734
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6210 %
Double Excitation Contribution (+/-): 0.6451 % / 1.7339 %
||T1||/||T2|| : 6.4058
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 | 79 | | 0.706363 |
| 1 3 | 3 1 | 81 | | -0.559464 |
| 1 3 | 7 1 | 85 | | -0.223996 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | 0.008986 |
| 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | -0.009721 |
| 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.010098 |
| 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.020163 |
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.016555 |
| 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | -0.025292 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | -0.019919 |
| 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | -0.017384 |
| 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | -0.013584 |
| 3 1 1 1 | 28 47 1 2 | 28 103 | (-) 13696 | 0.010136 |
| 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | 0.006591 |
| 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.010523 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.021344 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.018503 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | -0.027977 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.023460 |
| 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | -0.020343 |
| 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | -0.016744 |
| 3 1 1 1 | 28 47 2 2 | 59 103 | (-) 13727 | 0.012394 |
| 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | 0.008383 |
| 3 1 1 1 | 10 49 2 2 | 41 105 | (-) 13977 | -0.010886 |
| 3 1 1 1 | 12 49 2 2 | 43 105 | (-) 13979 | 0.012389 |
| 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | 0.018670 |
| 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | -0.018114 |
| 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | -0.009295 |
| 3 1 1 1 | 30 49 2 2 | 61 105 | (-) 13997 | 0.008924 |
| 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | 0.016539 |
| 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.013070 |
| 3 1 1 1 | 5 50 1 2 | 5 106 | (-) 14075 | -0.009567 |
| 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | -0.006763 |
| 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | -0.008666 |
| 3 1 1 1 | 29 53 1 2 | 29 109 | (+) 14501 | 0.007238 |
| 3 1 1 1 | 2 53 2 2 | 33 109 | (-) 14505 | -0.006382 |
| 3 1 1 1 | 23 55 1 2 | 23 111 | (-) 14763 | 0.007234 |
| 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.006942 |
| 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.007815 |
| 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | -0.019550 |
| 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | 0.013322 |
| 4 1 2 1 | 10 54 1 2 | 72 110 | (+) 14678 | -0.006343 |
| 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.006805 |
| 1 1 3 1 | 17 46 1 2 | 95 102 | (-) 13629 | 0.014399 |
| 1 1 3 1 | 18 46 1 2 | 96 102 | (-) 13630 | -0.008309 |
| 1 1 3 1 | 19 46 1 2 | 97 102 | (-) 13631 | -0.016037 |
| 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | -0.024831 |
| 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.024087 |
| 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | 0.008367 |
| 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | 0.011900 |
| 1 1 3 1 | 37 46 1 2 | 115 102 | (-) 13649 | -0.011262 |
| 1 1 3 1 | 44 46 1 2 | 122 102 | (-) 13656 | 0.007785 |
| 1 1 3 1 | 48 48 1 2 | 126 104 | (-) 13928 | -0.007035 |
| 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | 0.007642 |
| 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | -0.007765 |
| 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.015787 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.012360 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.020289 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.014808 |
| 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | 0.014590 |
| 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.010696 |
| 1 1 3 1 | 30 49 1 2 | 108 105 | (-) 14044 | -0.007863 |
| 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | -0.007791 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.016087 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.013804 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.021721 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.017539 |
| 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | -0.007899 |
| 1 1 3 1 | 12 53 1 2 | 90 109 | (-) 14562 | -0.006369 |
| 1 1 3 1 | 39 53 1 2 | 117 109 | (-) 14589 | -0.007560 |
| 1 1 3 1 | 43 53 1 2 | 121 109 | (-) 14593 | -0.006551 |
| 1 1 3 1 | 1 54 1 2 | 79 110 | (-) 14685 | -0.006218 |
| 1 1 3 1 | 48 54 1 2 | 126 110 | (-) 14732 | 0.007317 |
| 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.021385 |
| 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | -0.015825 |
| 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | -0.007337 |
| 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | 0.006677 |
| 1 2 3 2 | 27 12 1 1 | 105 124 | (+) 16587 | 0.010460 |
| 1 2 3 2 | 29 12 1 1 | 107 124 | (+) 16589 | -0.008128 |
| 1 2 3 2 | 13 16 1 1 | 91 128 | (+) 17109 | -0.009964 |
| 1 2 3 2 | 15 16 1 1 | 93 128 | (+) 17111 | 0.007856 |
| 1 2 3 2 | 25 25 1 1 | 103 137 | (+) 18327 | 0.006745 |
| 1 2 3 2 | 49 27 1 1 | 127 139 | (-) 18619 | -0.006805 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | -0.014603 |
| 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | -0.017173 |
| 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | 0.012367 |
| 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | -0.011330 |
| 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.008762 |
| 4 1 1 2 | 15 45 1 1 | 15 107 | (+) 33295 | 0.008499 |
| 4 1 1 2 | 1 45 2 1 | 17 107 | (+) 33297 | -0.006457 |
| 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.008657 |
| 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | -0.006174 |
| 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.010506 |
| 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | -0.014728 |
| 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | 0.012169 |
| 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.017246 |
| 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.012632 |
| 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | -0.021626 |
| 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.016602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9380
Printed all single excitations greater than 0.197607
Printed all double excitations greater than 0.006170
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1857 %
Double Excitation Contribution (+/-): 0.8602 % / 1.9542 %
||T1||/||T2|| : 5.8764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.575943 |
| 3 1 | 2 2 | 33 | | 0.730384 |
| 3 1 | 4 2 | 35 | | 0.303854 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.008178 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.008810 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.009116 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.017501 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.015949 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.020762 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.019601 |
| 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.013017 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.012011 |
| 3 1 1 1 | 24 42 1 1 | 24 42 | (-) 5518 | 0.009838 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.008587 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.025969 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.018298 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.013812 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.015972 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.021813 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.021116 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.017493 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.019723 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.011219 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.013101 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.010082 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.012053 |
| 3 1 1 1 | 24 42 2 1 | 55 42 | (+) 5549 | -0.007949 |
| 3 1 1 1 | 24 42 2 1 | 55 42 | (-) 5549 | 0.009876 |
| 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.008276 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.029136 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.030786 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.010535 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.015255 |
| 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.015238 |
| 3 1 1 1 | 20 43 1 1 | 20 43 | (-) 5648 | -0.007949 |
| 3 1 1 1 | 22 43 1 1 | 22 43 | (-) 5650 | 0.007617 |
| 3 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.011081 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.010589 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.021047 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.017894 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.026066 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.022078 |
| 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.017577 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.014587 |
| 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | -0.010392 |
| 3 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.007216 |
| 3 1 1 1 | 6 46 1 1 | 6 46 | (-) 6036 | -0.007868 |
| 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | -0.009597 |
| 3 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.007112 |
| 3 1 1 1 | 6 46 2 1 | 37 46 | (-) 6067 | -0.007963 |
| 4 1 2 1 | 2 43 1 1 | 64 43 | (-) 5692 | 0.011766 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007038 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.013508 |
| 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | -0.009149 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.014533 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | -0.007921 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.025163 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.026299 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.010041 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.012529 |
| 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | -0.012254 |
| 1 1 3 1 | 36 41 1 1 | 114 41 | (-) 5474 | -0.007041 |
| 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | 0.009049 |
| 1 1 3 1 | 4 42 1 1 | 82 42 | (+) 5576 | -0.007371 |
| 1 1 3 1 | 4 42 1 1 | 82 42 | (-) 5576 | 0.009920 |
| 1 1 3 1 | 10 42 1 1 | 88 42 | (+) 5582 | 0.007967 |
| 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | -0.010771 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.015777 |
| 1 1 3 1 | 54 42 1 1 | 132 42 | (-) 5626 | -0.010149 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.017260 |
| 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.012052 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | -0.019383 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.018223 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.018078 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.016227 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.025565 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.019435 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.022087 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | 0.014038 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | -0.017599 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.012467 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.014667 |
| 1 1 3 1 | 17 43 1 1 | 95 43 | (+) 5723 | -0.009773 |
| 1 1 3 1 | 17 43 1 1 | 95 43 | (-) 5723 | 0.011823 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.007017 |
| 1 1 3 1 | 49 44 1 1 | 127 44 | (+) 5889 | -0.007436 |
| 1 1 3 1 | 5 45 1 1 | 83 45 | (-) 5979 | -0.010357 |
| 1 1 3 1 | 11 45 1 1 | 89 45 | (-) 5985 | 0.010960 |
| 1 1 3 1 | 56 45 1 1 | 134 45 | (-) 6030 | -0.007890 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | -0.017420 |
| 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.010772 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.010122 |
| 4 2 1 1 | 7 16 1 2 | 7 47 | (+) 27647 | 0.007996 |
| 4 2 1 1 | 7 20 2 2 | 23 51 | (+) 28039 | -0.006861 |
| 4 2 1 1 | 9 20 2 2 | 25 51 | (+) 28041 | -0.008940 |
| 4 2 1 1 | 13 20 2 2 | 29 51 | (+) 28045 | -0.006774 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.009806 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | -0.019077 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.016213 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.023018 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.019153 |
| 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | -0.014920 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.012233 |
| 3 2 2 1 | 15 17 1 2 | 47 48 | (+) 27781 | 0.009487 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.008554 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.016128 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.014761 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.018417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.197166
Printed all double excitations greater than 0.006710
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= 0.352163
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320484 8.720824
2 0.352140 9.582226
Converged root to diff. 0.000023 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.538338483834778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3582 %
Double Excitation Contribution (+/-): 0.7584 % / 1.8834 %
||T1||/||T2|| : 6.0706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.769506 |
| 3 1 | 2 2 | 33 | | -0.534571 |
| 3 1 | 3 2 | 34 | | -0.202446 |
| 3 1 | 4 2 | 35 | | -0.209291 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.033413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.197340
Printed all double excitations greater than 0.032508
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6502 %
Double Excitation Contribution (+/-): 0.6359 % / 1.7139 %
||T1||/||T2|| : 6.4464
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 | 79 | | 0.706471 |
| 1 3 | 3 1 | 81 | | -0.559558 |
| 1 3 | 7 1 | 85 | | -0.224005 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | 0.008959 |
| 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | -0.009707 |
| 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.009973 |
| 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.019952 |
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.016397 |
| 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | -0.025104 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | -0.019815 |
| 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | -0.017311 |
| 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | -0.013562 |
| 3 1 1 1 | 28 47 1 2 | 28 103 | (-) 13696 | 0.010129 |
| 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | 0.006592 |
| 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.010409 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.021153 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.018358 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | -0.027804 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.023361 |
| 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | -0.020274 |
| 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | -0.016721 |
| 3 1 1 1 | 28 47 2 2 | 59 103 | (-) 13727 | 0.012386 |
| 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | 0.008383 |
| 3 1 1 1 | 10 49 2 2 | 41 105 | (-) 13977 | -0.010673 |
| 3 1 1 1 | 12 49 2 2 | 43 105 | (-) 13979 | 0.012184 |
| 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | 0.018447 |
| 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | -0.018001 |
| 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | -0.009268 |
| 3 1 1 1 | 30 49 2 2 | 61 105 | (-) 13997 | 0.008906 |
| 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | 0.016487 |
| 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.013054 |
| 3 1 1 1 | 5 50 1 2 | 5 106 | (-) 14075 | -0.009561 |
| 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | -0.006762 |
| 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | -0.008538 |
| 3 1 1 1 | 29 53 1 2 | 29 109 | (+) 14501 | 0.007127 |
| 3 1 1 1 | 2 53 2 2 | 33 109 | (-) 14505 | -0.006307 |
| 3 1 1 1 | 23 55 1 2 | 23 111 | (-) 14763 | 0.007201 |
| 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.006915 |
| 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.007825 |
| 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | -0.019262 |
| 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | 0.013135 |
| 4 1 2 1 | 10 54 1 2 | 72 110 | (+) 14678 | -0.006249 |
| 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.006801 |
| 1 1 3 1 | 17 46 1 2 | 95 102 | (-) 13629 | 0.014107 |
| 1 1 3 1 | 18 46 1 2 | 96 102 | (-) 13630 | -0.008159 |
| 1 1 3 1 | 19 46 1 2 | 97 102 | (-) 13631 | -0.015751 |
| 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | -0.024510 |
| 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.023920 |
| 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | 0.008343 |
| 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | 0.011861 |
| 1 1 3 1 | 37 46 1 2 | 115 102 | (-) 13649 | -0.011237 |
| 1 1 3 1 | 42 46 1 2 | 120 102 | (-) 13654 | 0.006149 |
| 1 1 3 1 | 44 46 1 2 | 122 102 | (-) 13656 | 0.007795 |
| 1 1 3 1 | 48 48 1 2 | 126 104 | (-) 13928 | -0.007017 |
| 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | 0.007632 |
| 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | -0.007675 |
| 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.015636 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.012250 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.020153 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.014737 |
| 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | 0.014534 |
| 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.010680 |
| 1 1 3 1 | 30 49 1 2 | 108 105 | (-) 14044 | -0.007859 |
| 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | -0.007713 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.015954 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.013702 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.021596 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.017470 |
| 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | -0.007852 |
| 1 1 3 1 | 12 53 1 2 | 90 109 | (-) 14562 | -0.006349 |
| 1 1 3 1 | 39 53 1 2 | 117 109 | (-) 14589 | -0.007519 |
| 1 1 3 1 | 43 53 1 2 | 121 109 | (-) 14593 | -0.006532 |
| 1 1 3 1 | 1 54 1 2 | 79 110 | (-) 14685 | -0.006193 |
| 1 1 3 1 | 48 54 1 2 | 126 110 | (-) 14732 | 0.007281 |
| 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.021208 |
| 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | -0.015701 |
| 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | -0.007323 |
| 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | 0.006650 |
| 1 2 3 2 | 27 12 1 1 | 105 124 | (+) 16587 | 0.010419 |
| 1 2 3 2 | 29 12 1 1 | 107 124 | (+) 16589 | -0.008098 |
| 1 2 3 2 | 13 16 1 1 | 91 128 | (+) 17109 | -0.009938 |
| 1 2 3 2 | 15 16 1 1 | 93 128 | (+) 17111 | 0.007837 |
| 1 2 3 2 | 25 25 1 1 | 103 137 | (+) 18327 | 0.006754 |
| 1 2 3 2 | 49 27 1 1 | 127 139 | (-) 18619 | -0.006801 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | -0.014440 |
| 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | -0.017067 |
| 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | 0.012296 |
| 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | -0.011307 |
| 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.008746 |
| 4 1 1 2 | 15 45 1 1 | 15 107 | (+) 33295 | 0.008491 |
| 4 1 1 2 | 1 45 2 1 | 17 107 | (+) 33297 | -0.006451 |
| 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.008529 |
| 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.010394 |
| 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | -0.014653 |
| 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | 0.012112 |
| 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.017029 |
| 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.012480 |
| 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | -0.021431 |
| 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.016463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9380
Printed all single excitations greater than 0.197636
Printed all double excitations greater than 0.006132
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.320484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320487 8.720887
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.569992118139851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3842 %
Double Excitation Contribution (+/-): 0.7504 % / 1.8654 %
||T1||/||T2|| : 6.1016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.769624 |
| 3 1 | 2 2 | 33 | | -0.534635 |
| 3 1 | 3 2 | 34 | | -0.202476 |
| 3 1 | 4 2 | 35 | | -0.209294 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.033256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.197367
Printed all double excitations greater than 0.032347
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 34406
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= 0.431458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4267666945 11.6129124913
2 0.4294750812 11.6866114439
3 0.4309816574 11.7276074666
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.463712128284769
@@ 4 2 -106.461003741527009
@@ 4 3 -106.459497165369456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4175 %
Double Excitation Contribution : 7.5825 %
||T1||/||T2|| : 3.4912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.938796 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.076529 |
| 4 1 1 1 | 1 32 2 1 | 17 32 | 20887 | 0.067225 |
| 4 1 1 1 | 4 32 2 1 | 20 32 | 20890 | 0.059968 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | -0.080906 |
| 2 1 3 1 | 17 31 1 1 | 80 31 | 20856 | 0.067225 |
| 2 1 3 1 | 20 31 1 1 | 83 31 | 20859 | 0.059968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.192268
Printed all double excitations greater than 0.055073
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0199 %
Double Excitation Contribution : 6.9801 %
||T1||/||T2|| : 3.6505
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 | 64 | | 0.537501 |
| 2 3 | 2 1 | 65 | | -0.358920 |
| 3 2 | 1 1 | 33 | | 0.537501 |
| 3 2 | 2 1 | 34 | | -0.358920 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.013664 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.018000 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | 0.016826 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | -0.011995 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.012087 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.022758 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.018797 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.028713 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | -0.010712 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.014713 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.017450 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.033972 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.029784 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.042683 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.037594 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.029339 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.025540 |
| 3 1 2 1 | 20 5 1 2 | 52 61 | 23648 | -0.019155 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.012315 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012231 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.023334 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.020485 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.016611 |
| 3 1 2 1 | 6 7 1 2 | 38 63 | 23822 | 0.012268 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.012131 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.021311 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.016841 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.025587 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.022189 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.013906 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | 0.024042 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.038951 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.038068 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.015019 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.016493 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.030964 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.026786 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.037217 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.032338 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.024151 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.020654 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | 23679 | -0.015727 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | 0.014128 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | -0.015593 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.023935 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.023263 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.011453 |
| 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | -0.010996 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.019793 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.017490 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.013522 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.022189 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.013906 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.024042 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.038951 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.017450 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.033972 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.029784 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.042683 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.037594 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.029339 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.025540 |
| 4 2 1 2 | 9 7 2 1 | 25 119 | 29073 | -0.019155 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.012315 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012231 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | 0.014128 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | -0.015593 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.023935 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.023263 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.011453 |
| 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.010996 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.022758 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.018797 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.028713 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.023334 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.020485 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.016611 |
| 4 2 1 2 | 11 9 1 1 | 11 121 | 29247 | 0.012268 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.038068 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.015019 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.018000 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.016826 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | -0.011995 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.012131 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.013664 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.014713 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.016493 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.030964 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.026786 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.037217 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.032338 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.024151 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.020654 |
| 2 2 3 2 | 25 6 1 1 | 88 118 | 29042 | -0.015727 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.021311 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.016841 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.025587 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.019793 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.017490 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.013522 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.012087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.192894
Printed all double excitations greater than 0.010568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1868 %
Double Excitation Contribution : 6.8132 %
||T1||/||T2|| : 3.6983
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 | 64 | | 0.545441 |
| 2 3 | 2 1 | 65 | | -0.359475 |
| 3 2 | 1 1 | 33 | | -0.545441 |
| 3 2 | 2 1 | 34 | | 0.359475 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 14 1 1 1 | 92 1 | 92 | -0.010557 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.010557 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.010557 |
| 3 1 1 2 | 1 46 1 1 | 1 108 | 14339 | -0.010557 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.013837 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.018257 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.017062 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.012164 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.021031 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.017970 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.028009 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.014912 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.016648 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.033708 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.029881 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.042957 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.037998 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.029617 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.025831 |
| 3 1 2 1 | 20 5 1 2 | 52 61 | 23648 | 0.019373 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.012452 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012384 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.022996 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.020225 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.016459 |
| 3 1 2 1 | 6 7 1 2 | 38 63 | 23822 | -0.012152 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.011951 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.021031 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.016726 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.025452 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | 0.022560 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | -0.014118 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.024452 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.010603 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.039570 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.038630 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.015238 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.016648 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.031316 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.027117 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.037727 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.032818 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.024523 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.020981 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | 23679 | 0.015980 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.014196 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | 0.015681 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.024002 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.023277 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.011452 |
| 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | 0.010998 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.019823 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.017542 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013590 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.022560 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.014118 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.024452 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.010603 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.039570 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.016648 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.033708 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.029881 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.042957 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.037998 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.029617 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.025831 |
| 4 2 1 2 | 9 7 2 1 | 25 119 | 29073 | -0.019373 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.012452 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012384 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | 0.014196 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | -0.015681 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.024002 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.023277 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.011452 |
| 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.010998 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.021031 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.017970 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.028009 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.022996 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.020225 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.016459 |
| 4 2 1 2 | 11 9 1 1 | 11 121 | 29247 | 0.012152 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.038630 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.015238 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.018257 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.017062 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | -0.012164 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.011951 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.013837 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.014912 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.016648 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.031316 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.027117 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.037727 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.032818 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.024523 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.020981 |
| 2 2 3 2 | 25 6 1 1 | 88 118 | 29042 | -0.015980 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.021031 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.016726 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.025452 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.019823 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.017542 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.013590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.193067
Printed all double excitations greater than 0.010441
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= 0.430982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.426766 11.612883
2 0.429474 11.686588
3 0.430981 11.727583
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.459498082182307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4175 %
Double Excitation Contribution : 7.5825 %
||T1||/||T2|| : 3.4912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.938797 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.076529 |
| 4 1 1 1 | 1 32 2 1 | 17 32 | 20887 | 0.067225 |
| 4 1 1 1 | 4 32 2 1 | 20 32 | 20890 | 0.059968 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | -0.080906 |
| 2 1 3 1 | 17 31 1 1 | 80 31 | 20856 | 0.067225 |
| 2 1 3 1 | 20 31 1 1 | 83 31 | 20859 | 0.059968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.192268
Printed all double excitations greater than 0.055073
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0199 %
Double Excitation Contribution : 6.9801 %
||T1||/||T2|| : 3.6505
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 | 64 | | 0.537502 |
| 2 3 | 2 1 | 65 | | -0.358921 |
| 3 2 | 1 1 | 33 | | 0.537502 |
| 3 2 | 2 1 | 34 | | -0.358921 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.013664 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.018000 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | 0.016826 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | -0.011995 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.012087 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.022758 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.018797 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.028713 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | -0.010711 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.014713 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.017450 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.033972 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.029784 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.042683 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.037594 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.029339 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.025540 |
| 3 1 2 1 | 20 5 1 2 | 52 61 | 23648 | -0.019155 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.012315 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012231 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.023334 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.020485 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.016611 |
| 3 1 2 1 | 6 7 1 2 | 38 63 | 23822 | 0.012268 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.012131 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.021311 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.016841 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.025587 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.022189 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.013906 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | 0.024042 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.038951 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.038068 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.015019 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.016493 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.030964 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.026786 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.037217 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.032338 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.024151 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.020654 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | 23679 | -0.015727 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | 0.014128 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | -0.015593 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.023935 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.023263 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.011453 |
| 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | -0.010996 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.019793 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.017490 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.013522 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.022189 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.013906 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.024042 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.038951 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.017450 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.033972 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.029784 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.042683 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.037594 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.029339 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.025540 |
| 4 2 1 2 | 9 7 2 1 | 25 119 | 29073 | -0.019155 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.012315 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012231 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | 0.014128 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | -0.015593 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.023935 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.023263 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.011453 |
| 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.010996 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.022758 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.018797 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.028713 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.023334 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.020485 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.016611 |
| 4 2 1 2 | 11 9 1 1 | 11 121 | 29247 | 0.012268 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.038068 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.015019 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.018000 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.016826 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | -0.011995 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.012131 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.013664 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.014713 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.016493 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.030964 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.026786 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.037217 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.032338 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.024151 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.020654 |
| 2 2 3 2 | 25 6 1 1 | 88 118 | 29042 | -0.015727 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.021311 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.016841 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.025587 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.019793 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.017490 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.013522 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.012087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.192894
Printed all double excitations greater than 0.010568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1868 %
Double Excitation Contribution : 6.8132 %
||T1||/||T2|| : 3.6983
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 | 64 | | 0.545441 |
| 2 3 | 2 1 | 65 | | -0.359475 |
| 3 2 | 1 1 | 33 | | -0.545441 |
| 3 2 | 2 1 | 34 | | 0.359475 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 14 1 1 1 | 92 1 | 92 | -0.010557 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.010557 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.010557 |
| 3 1 1 2 | 1 46 1 1 | 1 108 | 14339 | -0.010557 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.013837 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.018257 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.017062 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.012164 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.021031 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.017970 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.028009 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.014912 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.016648 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.033708 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.029881 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.042957 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.037998 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.029617 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.025831 |
| 3 1 2 1 | 20 5 1 2 | 52 61 | 23648 | 0.019373 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.012452 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012384 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.022996 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.020225 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.016459 |
| 3 1 2 1 | 6 7 1 2 | 38 63 | 23822 | -0.012152 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.011951 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.021031 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.016726 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.025452 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | 0.022560 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | -0.014118 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.024452 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.010603 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.039570 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.038630 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.015238 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.016648 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.031316 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.027117 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.037727 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.032818 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.024523 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.020981 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | 23679 | 0.015980 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.014196 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | 0.015681 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.024002 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.023277 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.011452 |
| 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | 0.010998 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.019823 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.017542 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013590 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.022560 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.014118 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.024452 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.010603 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.039570 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.016648 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.033708 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.029881 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.042957 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.037998 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.029617 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.025831 |
| 4 2 1 2 | 9 7 2 1 | 25 119 | 29073 | -0.019373 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.012452 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012384 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | 0.014196 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | -0.015681 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.024002 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.023277 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.011452 |
| 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.010998 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.021031 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.017970 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.028009 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.022996 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.020225 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.016459 |
| 4 2 1 2 | 11 9 1 1 | 11 121 | 29247 | 0.012152 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.038630 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.015238 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.018257 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.017062 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | -0.012164 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.011951 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.013837 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.014912 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.016648 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.031316 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.027117 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.037727 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.032818 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.024523 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.020981 |
| 2 2 3 2 | 25 6 1 1 | 88 118 | 29042 | -0.015980 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.021031 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.016726 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.025452 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.019823 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.017542 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.013590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.193067
Printed all double excitations greater than 0.010441
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= 0.429474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.426769 11.612986
2 0.429476 11.686630
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.461003075697036
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4221 %
Double Excitation Contribution : 7.5779 %
||T1||/||T2|| : 3.4923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.938826 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.076493 |
| 4 1 1 1 | 1 32 2 1 | 17 32 | 20887 | 0.067200 |
| 4 1 1 1 | 4 32 2 1 | 20 32 | 20890 | 0.059952 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | -0.080883 |
| 2 1 3 1 | 17 31 1 1 | 80 31 | 20856 | 0.067200 |
| 2 1 3 1 | 20 31 1 1 | 83 31 | 20859 | 0.059952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.192273
Printed all double excitations greater than 0.055056
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0236 %
Double Excitation Contribution : 6.9764 %
||T1||/||T2|| : 3.6516
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 | 64 | | 0.537534 |
| 2 3 | 2 1 | 65 | | -0.358918 |
| 3 2 | 1 1 | 33 | | 0.537534 |
| 3 2 | 2 1 | 34 | | -0.358918 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.013661 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.017996 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | 0.016824 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | -0.011997 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.012083 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.022749 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.018791 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.028705 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | -0.010696 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.014711 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.017443 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.033959 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.029773 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.042672 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.037585 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.029337 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.025540 |
| 3 1 2 1 | 20 5 1 2 | 52 61 | 23648 | -0.019156 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.012316 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012233 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.023329 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.020481 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.016609 |
| 3 1 2 1 | 6 7 1 2 | 38 63 | 23822 | 0.012268 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.012126 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.021303 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.016835 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.025580 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.022173 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.013897 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | 0.024025 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.038931 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.038055 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.015018 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.016485 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.030951 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.026775 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.037206 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.032330 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.024148 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.020653 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | 23679 | -0.015727 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | 0.014121 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | -0.015585 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.023925 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.023255 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.011449 |
| 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | -0.010994 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.019789 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.017487 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.013520 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.022173 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.013897 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.024025 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.038931 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.017443 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.033959 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.029773 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.042672 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.037585 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.029337 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.025540 |
| 4 2 1 2 | 9 7 2 1 | 25 119 | 29073 | -0.019156 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.012316 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012233 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | 0.014121 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | -0.015585 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.023925 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.023255 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.011449 |
| 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.010994 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.022749 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.018791 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.028705 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.023329 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.020481 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.016609 |
| 4 2 1 2 | 11 9 1 1 | 11 121 | 29247 | 0.012268 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.038055 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.015018 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.017996 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.016824 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | -0.011997 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.012126 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.013661 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.014711 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.016485 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.030951 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.026775 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.037206 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.032330 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.024148 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.020653 |
| 2 2 3 2 | 25 6 1 1 | 88 118 | 29042 | -0.015727 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.021303 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.016835 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.025580 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.019789 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.017487 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.013520 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.012083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.192897
Printed all double excitations greater than 0.010565
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.426769
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.426771 11.613020
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.463708192381674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4285 %
Double Excitation Contribution : 7.5715 %
||T1||/||T2|| : 3.4939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.938861 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.076438 |
| 4 1 1 1 | 1 32 2 1 | 17 32 | 20887 | 0.067164 |
| 4 1 1 1 | 4 32 2 1 | 20 32 | 20890 | 0.059930 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | -0.080852 |
| 2 1 3 1 | 17 31 1 1 | 80 31 | 20856 | 0.067164 |
| 2 1 3 1 | 20 31 1 1 | 83 31 | 20859 | 0.059930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.192279
Printed all double excitations greater than 0.055033
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 68718
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= 0.430992
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4261851669 11.5970883198
2 0.4272349215 11.6256535975
3 0.4306209873 11.7177931350
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.464293655904569
@@ 4 2 -106.463243901233227
@@ 4 3 -106.459857835429304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4933 %
Double Excitation Contribution (+/-): 0.7406 % / 1.7661 %
||T1||/||T2|| : 6.2365
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 | 64 | | 0.478532 |
| 2 3 | 2 1 | 65 | | -0.342200 |
| 3 2 | 1 1 | 33 | | 0.478532 |
| 3 2 | 2 1 | 34 | | -0.342200 |
| 4 1 | 1 2 | 17 | | -0.439387 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 41 2 1 2 | 119 33 | (+) 4407 | 0.011484 |
| 1 2 3 1 | 41 3 1 2 | 119 34 | (+) 4541 | 0.010249 |
| 1 2 3 1 | 41 4 1 2 | 119 35 | (+) 4675 | 0.013807 |
| 1 2 3 1 | 41 7 1 2 | 119 38 | (+) 5077 | 0.012506 |
| 1 2 3 1 | 41 8 1 2 | 119 39 | (+) 5211 | 0.008483 |
| 1 2 3 1 | 41 10 1 2 | 119 41 | (+) 5479 | 0.007563 |
| 3 1 1 2 | 2 1 2 1 | 33 63 | (+) 8341 | 0.011484 |
| 3 1 1 2 | 3 1 2 1 | 34 63 | (+) 8342 | 0.010249 |
| 3 1 1 2 | 4 1 2 1 | 35 63 | (+) 8343 | 0.013807 |
| 3 1 1 2 | 7 1 2 1 | 38 63 | (+) 8346 | 0.012506 |
| 3 1 1 2 | 8 1 2 1 | 39 63 | (+) 8347 | 0.008483 |
| 3 1 1 2 | 10 1 2 1 | 41 63 | (+) 8349 | 0.007563 |
| 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | -0.009656 |
| 4 1 1 1 | 6 31 2 1 | 22 31 | (-) 20798 | 0.006350 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | 0.010530 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.017958 |
| 4 1 1 1 | 14 32 1 1 | 14 32 | (-) 20884 | -0.006611 |
| 4 1 1 1 | 15 32 1 1 | 15 32 | (-) 20885 | 0.012948 |
| 4 1 1 1 | 16 32 1 1 | 16 32 | (-) 20886 | 0.011372 |
| 4 1 1 1 | 1 32 2 1 | 17 32 | (-) 20887 | 0.015761 |
| 4 1 1 1 | 4 32 2 1 | 20 32 | (-) 20890 | 0.014116 |
| 4 1 1 1 | 5 32 2 1 | 21 32 | (-) 20891 | 0.010339 |
| 4 1 1 1 | 7 32 2 1 | 23 32 | (-) 20893 | 0.009035 |
| 4 1 1 1 | 9 32 2 1 | 25 32 | (-) 20895 | -0.007398 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.007087 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.007997 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | 0.006587 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | -0.007477 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.009862 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.008521 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.013228 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.018900 |
| 3 1 2 1 | 4 31 1 1 | 36 31 | (-) 20812 | -0.006756 |
| 3 1 2 1 | 6 31 1 1 | 38 31 | (-) 20814 | -0.009196 |
| 3 1 2 1 | 9 31 1 1 | 41 31 | (-) 20817 | 0.009190 |
| 3 1 2 1 | 16 31 1 1 | 48 31 | (-) 20824 | -0.006787 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.006532 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.007252 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.014707 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.013055 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.018805 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.016653 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.013012 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.011355 |
| 3 1 2 1 | 20 5 1 2 | 52 61 | (-) 23648 | 0.008523 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.010994 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.009636 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.007898 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.008507 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.007259 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.007731 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.011455 |
| 2 1 3 1 | 9 30 1 1 | 72 30 | (-) 20754 | 0.006583 |
| 2 1 3 1 | 14 31 1 1 | 77 31 | (-) 20853 | -0.006611 |
| 2 1 3 1 | 15 31 1 1 | 78 31 | (-) 20854 | 0.012948 |
| 2 1 3 1 | 16 31 1 1 | 79 31 | (-) 20855 | 0.011372 |
| 2 1 3 1 | 17 31 1 1 | 80 31 | (-) 20856 | 0.015761 |
| 2 1 3 1 | 20 31 1 1 | 83 31 | (-) 20859 | 0.014116 |
| 2 1 3 1 | 21 31 1 1 | 84 31 | (-) 20860 | 0.010339 |
| 2 1 3 1 | 23 31 1 1 | 86 31 | (-) 20862 | 0.009035 |
| 2 1 3 1 | 25 31 1 1 | 88 31 | (-) 20864 | -0.007398 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.009754 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.009993 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | 0.010589 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | -0.010829 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.016530 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.017372 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.015377 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.016899 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.006650 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.006397 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008092 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.013057 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.009319 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.011573 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.013371 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.016233 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.012494 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.014247 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.008990 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.010649 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.007775 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.009148 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | (-) 23679 | 0.006974 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | 0.006740 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | -0.006935 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | (+) 23757 | -0.007547 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | (-) 23757 | 0.007650 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.011070 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.011481 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.010015 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.011040 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.007784 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.009160 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.006655 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.008096 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.006356 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.009754 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.009993 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.010589 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.010829 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.016530 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.017372 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.007252 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.014707 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.013055 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.018805 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.016653 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.013012 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.011355 |
| 4 2 1 2 | 9 7 2 1 | 25 119 | (-) 29073 | 0.008523 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | 0.006740 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | -0.006935 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | (+) 29151 | -0.007547 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | (-) 29151 | 0.007650 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.011070 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.011481 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.010015 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.011040 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.009862 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.008521 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.013228 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.010994 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.009636 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007898 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.015377 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.016899 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.006650 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.007087 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.007997 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.006587 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.007477 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.008092 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.009319 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.013371 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.007731 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007775 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.006532 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.006397 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.013057 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.011573 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.016233 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.014247 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.010649 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.009148 |
| 2 2 3 2 | 25 6 1 1 | 88 118 | (-) 29042 | 0.006974 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.008507 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.007259 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.011455 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.009160 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.008096 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006356 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.012494 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.007784 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.008990 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.006655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.197477
Printed all double excitations greater than 0.006333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2212 %
Double Excitation Contribution (+/-): 0.8394 % / 1.9393 %
||T1||/||T2|| : 5.9150
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 | 64 | | 0.234242 |
| 3 2 | 1 1 | 33 | | 0.234242 |
| 4 1 | 1 2 | 17 | | 0.875876 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.035611 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | 0.037687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.197202
Printed all double excitations greater than 0.033339
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5038 %
Double Excitation Contribution (+/-): 0.7165 % / 1.7797 %
||T1||/||T2|| : 6.2499
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 | 64 | | 0.556190 |
| 2 3 | 2 1 | 65 | | -0.369154 |
| 3 2 | 1 1 | 33 | | -0.556190 |
| 3 2 | 2 1 | 34 | | 0.369154 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | -0.007066 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.008216 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.009310 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.007710 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.008703 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.011583 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.009638 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.014712 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.007607 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.008994 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.017541 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.015396 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.022083 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.019470 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.015203 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013242 |
| 3 1 2 1 | 20 5 1 2 | 52 61 | (-) 23648 | -0.009934 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.006393 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006348 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.012043 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.010573 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008600 |
| 3 1 2 1 | 6 7 1 2 | 38 63 | (-) 23822 | 0.006370 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.009388 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.007914 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008845 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012525 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.010985 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.011526 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | -0.006826 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | 0.007212 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | -0.011808 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.012487 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.018762 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.020182 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.017803 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.019695 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.006458 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.007766 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.007513 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.009839 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.015302 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.011113 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.013545 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.015964 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.018936 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.014831 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.016601 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.010672 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.012363 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009209 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010617 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | (+) 23679 | 0.007113 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | (-) 23679 | -0.008088 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | -0.006864 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.007308 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | (+) 23757 | 0.007537 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | (-) 23757 | -0.008070 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.011334 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.012331 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.010689 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.011958 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.008739 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.009879 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.007604 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.008755 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006821 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.010985 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.011526 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | 0.006826 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.007212 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.011808 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.012487 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.018762 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.020182 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.008994 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.017541 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.015396 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.022083 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.019470 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.015203 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013242 |
| 4 2 1 2 | 9 7 2 1 | 25 119 | (-) 29073 | 0.009934 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.006393 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006348 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | 0.006864 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | -0.007308 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | (+) 29151 | -0.007537 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | (-) 29151 | 0.008070 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.011334 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.012331 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.010689 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.011958 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011583 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.009638 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.014712 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.012043 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.010573 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008600 |
| 4 2 1 2 | 11 9 1 1 | 11 121 | (-) 29247 | -0.006370 |
| 4 2 1 2 | 1 27 2 1 | 17 139 | (+) 30945 | 0.007113 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.017803 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.019695 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.006458 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.007766 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.008216 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.009310 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.007710 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.008703 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009839 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.011113 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.015964 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008845 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009209 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.007066 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007607 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.007513 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.015302 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.013545 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.018936 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.016601 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.012363 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.010617 |
| 2 2 3 2 | 25 6 1 1 | 88 118 | (-) 29042 | 0.008088 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.009388 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.007914 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.012525 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.009879 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.008755 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006821 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.014831 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.008739 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.010672 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.007604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.197488
Printed all double excitations greater than 0.006320
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= 0.430621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.426182 11.597006
2 0.427231 11.625557
3 0.430618 11.717713
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.459860762722073
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4932 %
Double Excitation Contribution (+/-): 0.7406 % / 1.7662 %
||T1||/||T2|| : 6.2363
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 | 64 | | 0.478455 |
| 2 3 | 2 1 | 65 | | -0.342147 |
| 3 2 | 1 1 | 33 | | 0.478455 |
| 3 2 | 2 1 | 34 | | -0.342147 |
| 4 1 | 1 2 | 17 | | -0.439658 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 41 2 1 2 | 119 33 | (+) 4407 | 0.011491 |
| 1 2 3 1 | 41 3 1 2 | 119 34 | (+) 4541 | 0.010255 |
| 1 2 3 1 | 41 4 1 2 | 119 35 | (+) 4675 | 0.013816 |
| 1 2 3 1 | 41 7 1 2 | 119 38 | (+) 5077 | 0.012513 |
| 1 2 3 1 | 41 8 1 2 | 119 39 | (+) 5211 | 0.008489 |
| 1 2 3 1 | 41 10 1 2 | 119 41 | (+) 5479 | 0.007567 |
| 3 1 1 2 | 2 1 2 1 | 33 63 | (+) 8341 | 0.011491 |
| 3 1 1 2 | 3 1 2 1 | 34 63 | (+) 8342 | 0.010255 |
| 3 1 1 2 | 4 1 2 1 | 35 63 | (+) 8343 | 0.013816 |
| 3 1 1 2 | 7 1 2 1 | 38 63 | (+) 8346 | 0.012513 |
| 3 1 1 2 | 8 1 2 1 | 39 63 | (+) 8347 | 0.008489 |
| 3 1 1 2 | 10 1 2 1 | 41 63 | (+) 8349 | 0.007567 |
| 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | -0.009662 |
| 4 1 1 1 | 6 31 2 1 | 22 31 | (-) 20798 | 0.006354 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | 0.010536 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.017969 |
| 4 1 1 1 | 14 32 1 1 | 14 32 | (-) 20884 | -0.006615 |
| 4 1 1 1 | 15 32 1 1 | 15 32 | (-) 20885 | 0.012956 |
| 4 1 1 1 | 16 32 1 1 | 16 32 | (-) 20886 | 0.011379 |
| 4 1 1 1 | 1 32 2 1 | 17 32 | (-) 20887 | 0.015771 |
| 4 1 1 1 | 4 32 2 1 | 20 32 | (-) 20890 | 0.014124 |
| 4 1 1 1 | 5 32 2 1 | 21 32 | (-) 20891 | 0.010346 |
| 4 1 1 1 | 7 32 2 1 | 23 32 | (-) 20893 | 0.009040 |
| 4 1 1 1 | 9 32 2 1 | 25 32 | (-) 20895 | -0.007402 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.007086 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.007996 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | 0.006586 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | -0.007475 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.009861 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.008520 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.013226 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.018912 |
| 3 1 2 1 | 4 31 1 1 | 36 31 | (-) 20812 | -0.006760 |
| 3 1 2 1 | 6 31 1 1 | 38 31 | (-) 20814 | -0.009202 |
| 3 1 2 1 | 9 31 1 1 | 41 31 | (-) 20817 | 0.009196 |
| 3 1 2 1 | 16 31 1 1 | 48 31 | (-) 20824 | -0.006791 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.006531 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.007250 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.014705 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.013053 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.018802 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.016650 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.013010 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.011353 |
| 3 1 2 1 | 20 5 1 2 | 52 61 | (-) 23648 | 0.008522 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.010993 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.009634 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.007897 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.008505 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.007258 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.007730 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.011453 |
| 2 1 3 1 | 9 30 1 1 | 72 30 | (-) 20754 | 0.006587 |
| 2 1 3 1 | 14 31 1 1 | 77 31 | (-) 20853 | -0.006615 |
| 2 1 3 1 | 15 31 1 1 | 78 31 | (-) 20854 | 0.012956 |
| 2 1 3 1 | 16 31 1 1 | 79 31 | (-) 20855 | 0.011379 |
| 2 1 3 1 | 17 31 1 1 | 80 31 | (-) 20856 | 0.015771 |
| 2 1 3 1 | 20 31 1 1 | 83 31 | (-) 20859 | 0.014124 |
| 2 1 3 1 | 21 31 1 1 | 84 31 | (-) 20860 | 0.010346 |
| 2 1 3 1 | 23 31 1 1 | 86 31 | (-) 20862 | 0.009040 |
| 2 1 3 1 | 25 31 1 1 | 88 31 | (-) 20864 | -0.007402 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.009752 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.009991 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | 0.010588 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | -0.010827 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.016528 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.017369 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.015375 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.016896 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.006649 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.006396 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008090 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.013055 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.009317 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.011571 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.013369 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.016231 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.012492 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.014244 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.008988 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.010648 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.007774 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.009146 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | (-) 23679 | 0.006973 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | 0.006739 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | -0.006934 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | (+) 23757 | -0.007546 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | (-) 23757 | 0.007649 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.011069 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.011479 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.010013 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.011038 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.007783 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.009159 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.006654 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.008095 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.006355 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.009752 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.009991 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.010588 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.010827 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.016528 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.017369 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.007250 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.014705 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.013053 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.018802 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.016650 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.013010 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.011353 |
| 4 2 1 2 | 9 7 2 1 | 25 119 | (-) 29073 | 0.008522 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | 0.006739 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | -0.006934 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | (+) 29151 | -0.007546 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | (-) 29151 | 0.007649 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.011069 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.011479 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.010013 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.011038 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.009861 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.008520 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.013226 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.010993 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.009634 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007897 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.015375 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.016896 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.006649 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.007086 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.007996 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.006586 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.007475 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.008090 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.009317 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.013369 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.007730 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007774 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.006531 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.006396 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.013055 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.011571 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.016231 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.014244 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.010648 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.009146 |
| 2 2 3 2 | 25 6 1 1 | 88 118 | (-) 29042 | 0.006973 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.008505 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.007258 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.011453 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.009159 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.008095 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006355 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.012492 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.007783 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.008988 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.006654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.197477
Printed all double excitations greater than 0.006333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2214 %
Double Excitation Contribution (+/-): 0.8394 % / 1.9393 %
||T1||/||T2|| : 5.9151
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 | 64 | | 0.234394 |
| 3 2 | 1 1 | 33 | | 0.234394 |
| 4 1 | 1 2 | 17 | | 0.875745 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.035606 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | 0.037681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9378
Printed all single excitations greater than 0.197202
Printed all double excitations greater than 0.033339
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5038 %
Double Excitation Contribution (+/-): 0.7165 % / 1.7797 %
||T1||/||T2|| : 6.2499
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 | 64 | | 0.556190 |
| 2 3 | 2 1 | 65 | | -0.369154 |
| 3 2 | 1 1 | 33 | | -0.556190 |
| 3 2 | 2 1 | 34 | | 0.369154 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | -0.007066 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.008216 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.009310 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.007710 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.008703 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.011583 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.009638 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.014712 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.007607 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.008994 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.017541 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.015396 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.022083 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.019470 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.015203 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013242 |
| 3 1 2 1 | 20 5 1 2 | 52 61 | (-) 23648 | -0.009934 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.006393 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006348 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.012043 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.010573 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008600 |
| 3 1 2 1 | 6 7 1 2 | 38 63 | (-) 23822 | 0.006370 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.009388 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.007914 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008845 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012525 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.010985 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.011526 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | -0.006826 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | 0.007212 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | -0.011808 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.012487 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.018762 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.020182 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.017803 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.019695 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.006458 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.007766 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.007513 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.009839 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.015302 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.011113 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.013545 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.015964 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.018936 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.014831 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.016601 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.010672 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.012363 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009209 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010617 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | (+) 23679 | 0.007113 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | (-) 23679 | -0.008088 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | -0.006864 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.007308 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | (+) 23757 | 0.007537 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | (-) 23757 | -0.008070 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.011334 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.012331 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.010689 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.011958 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.008739 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.009879 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.007604 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.008755 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006821 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.010985 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.011526 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | 0.006826 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.007212 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.011808 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.012487 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.018762 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.020182 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.008994 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.017541 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.015396 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.022083 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.019470 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.015203 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013242 |
| 4 2 1 2 | 9 7 2 1 | 25 119 | (-) 29073 | 0.009934 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.006393 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006348 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | 0.006864 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | -0.007308 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | (+) 29151 | -0.007537 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | (-) 29151 | 0.008070 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.011334 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.012331 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.010689 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.011958 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011583 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.009638 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.014712 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.012043 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.010573 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008600 |
| 4 2 1 2 | 11 9 1 1 | 11 121 | (-) 29247 | -0.006370 |
| 4 2 1 2 | 1 27 2 1 | 17 139 | (+) 30945 | 0.007113 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.017803 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.019695 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.006458 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.007766 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.008216 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.009310 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.007710 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.008703 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009839 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.011113 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.015964 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008845 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009209 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.007066 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007607 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.007513 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.015302 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.013545 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.018936 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.016601 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.012363 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.010617 |
| 2 2 3 2 | 25 6 1 1 | 88 118 | (-) 29042 | 0.008088 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.009388 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.007914 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.012525 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.009879 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.008755 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006821 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.014831 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.008739 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.010672 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.007604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.197488
Printed all double excitations greater than 0.006320
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= 0.427231
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.426188 11.597167
2 0.427240 11.625802
Converged root to diff. -0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.463238462323687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4974 %
Double Excitation Contribution (+/-): 0.7391 % / 1.7635 %
||T1||/||T2|| : 6.2417
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 | 64 | | 0.479177 |
| 2 3 | 2 1 | 65 | | -0.342624 |
| 3 2 | 1 1 | 33 | | 0.479177 |
| 3 2 | 2 1 | 34 | | -0.342624 |
| 4 1 | 1 2 | 17 | | -0.437193 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 41 2 1 2 | 119 33 | (+) 4407 | 0.011414 |
| 1 2 3 1 | 41 3 1 2 | 119 34 | (+) 4541 | 0.010189 |
| 1 2 3 1 | 41 4 1 2 | 119 35 | (+) 4675 | 0.013727 |
| 1 2 3 1 | 41 7 1 2 | 119 38 | (+) 5077 | 0.012438 |
| 1 2 3 1 | 41 8 1 2 | 119 39 | (+) 5211 | 0.008435 |
| 1 2 3 1 | 41 10 1 2 | 119 41 | (+) 5479 | 0.007523 |
| 3 1 1 2 | 2 1 2 1 | 33 63 | (+) 8341 | 0.011414 |
| 3 1 1 2 | 3 1 2 1 | 34 63 | (+) 8342 | 0.010189 |
| 3 1 1 2 | 4 1 2 1 | 35 63 | (+) 8343 | 0.013727 |
| 3 1 1 2 | 7 1 2 1 | 38 63 | (+) 8346 | 0.012438 |
| 3 1 1 2 | 8 1 2 1 | 39 63 | (+) 8347 | 0.008435 |
| 3 1 1 2 | 10 1 2 1 | 41 63 | (+) 8349 | 0.007523 |
| 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | -0.009592 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | 0.010465 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.017852 |
| 4 1 1 1 | 14 32 1 1 | 14 32 | (-) 20884 | -0.006570 |
| 4 1 1 1 | 15 32 1 1 | 15 32 | (-) 20885 | 0.012870 |
| 4 1 1 1 | 16 32 1 1 | 16 32 | (-) 20886 | 0.011305 |
| 4 1 1 1 | 1 32 2 1 | 17 32 | (-) 20887 | 0.015670 |
| 4 1 1 1 | 4 32 2 1 | 20 32 | (-) 20890 | 0.014038 |
| 4 1 1 1 | 5 32 2 1 | 21 32 | (-) 20891 | 0.010283 |
| 4 1 1 1 | 7 32 2 1 | 23 32 | (-) 20893 | 0.008987 |
| 4 1 1 1 | 9 32 2 1 | 25 32 | (-) 20895 | -0.007360 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.007094 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.008005 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | 0.006594 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | -0.007485 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.009867 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.008525 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.013236 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.018794 |
| 3 1 2 1 | 4 31 1 1 | 36 31 | (-) 20812 | -0.006720 |
| 3 1 2 1 | 6 31 1 1 | 38 31 | (-) 20814 | -0.009148 |
| 3 1 2 1 | 9 31 1 1 | 41 31 | (-) 20817 | 0.009142 |
| 3 1 2 1 | 16 31 1 1 | 48 31 | (-) 20824 | -0.006753 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.006539 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.007253 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.014711 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.013060 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.018821 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.016668 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.013026 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.011368 |
| 3 1 2 1 | 20 5 1 2 | 52 61 | (-) 23648 | 0.008534 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.011003 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.009646 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.007907 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.008510 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.007262 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.007735 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.011462 |
| 2 1 3 1 | 9 30 1 1 | 72 30 | (-) 20754 | 0.006548 |
| 2 1 3 1 | 14 31 1 1 | 77 31 | (-) 20853 | -0.006570 |
| 2 1 3 1 | 15 31 1 1 | 78 31 | (-) 20854 | 0.012870 |
| 2 1 3 1 | 16 31 1 1 | 79 31 | (-) 20855 | 0.011305 |
| 2 1 3 1 | 17 31 1 1 | 80 31 | (-) 20856 | 0.015670 |
| 2 1 3 1 | 20 31 1 1 | 83 31 | (-) 20859 | 0.014038 |
| 2 1 3 1 | 21 31 1 1 | 84 31 | (-) 20860 | 0.010283 |
| 2 1 3 1 | 23 31 1 1 | 86 31 | (-) 20862 | 0.008987 |
| 2 1 3 1 | 25 31 1 1 | 88 31 | (-) 20864 | -0.007360 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.009749 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.009989 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | 0.010584 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | -0.010826 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.016529 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.017374 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.015385 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.016909 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.006657 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.006399 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008094 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.013062 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.009321 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.011578 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.013380 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.016244 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.012502 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.014257 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.009000 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.010661 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.007785 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.009159 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | (-) 23679 | 0.006983 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | 0.006738 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | -0.006934 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | (+) 23757 | -0.007544 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | (-) 23757 | 0.007649 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.011071 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.011484 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.010020 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.011047 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.007790 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.009166 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.006661 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.008103 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.006363 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.009749 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.009989 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.010584 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.010826 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.016529 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.017374 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.007253 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.014711 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.013060 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.018821 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.016668 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.013026 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.011368 |
| 4 2 1 2 | 9 7 2 1 | 25 119 | (-) 29073 | 0.008534 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | 0.006738 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | -0.006934 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | (+) 29151 | -0.007544 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | (-) 29151 | 0.007649 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.011071 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.011484 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.010020 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.011047 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.009867 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.008525 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.013236 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.011003 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.009646 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007907 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.015385 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.016909 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.006657 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.007094 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.008005 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.006594 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.007485 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.008094 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.009321 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.013380 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.007735 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007785 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.006539 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.006399 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.013062 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.011578 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.016244 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.014257 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.010661 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.009159 |
| 2 2 3 2 | 25 6 1 1 | 88 118 | (-) 29042 | 0.006983 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.008510 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.007262 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.011462 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.009166 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.008103 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006363 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.012502 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.007790 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.009000 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.006661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.197482
Printed all double excitations greater than 0.006328
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2238 %
Double Excitation Contribution (+/-): 0.8387 % / 1.9375 %
||T1||/||T2|| : 5.9178
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 | 64 | | 0.233226 |
| 3 2 | 1 1 | 33 | | 0.233226 |
| 4 1 | 1 2 | 17 | | 0.876769 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.035613 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | 0.037704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9382
Printed all single excitations greater than 0.197204
Printed all double excitations greater than 0.033324
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.426188
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.426180 11.596934
Converged root to diff. 0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.464299311899140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4974 %
Double Excitation Contribution (+/-): 0.7391 % / 1.7635 %
||T1||/||T2|| : 6.2417
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 | 64 | | 0.479177 |
| 2 3 | 2 1 | 65 | | -0.342624 |
| 3 2 | 1 1 | 33 | | 0.479177 |
| 3 2 | 2 1 | 34 | | -0.342624 |
| 4 1 | 1 2 | 17 | | -0.437193 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 41 2 1 2 | 119 33 | (+) 4407 | 0.011414 |
| 1 2 3 1 | 41 3 1 2 | 119 34 | (+) 4541 | 0.010189 |
| 1 2 3 1 | 41 4 1 2 | 119 35 | (+) 4675 | 0.013727 |
| 1 2 3 1 | 41 7 1 2 | 119 38 | (+) 5077 | 0.012438 |
| 1 2 3 1 | 41 8 1 2 | 119 39 | (+) 5211 | 0.008435 |
| 1 2 3 1 | 41 10 1 2 | 119 41 | (+) 5479 | 0.007523 |
| 3 1 1 2 | 2 1 2 1 | 33 63 | (+) 8341 | 0.011414 |
| 3 1 1 2 | 3 1 2 1 | 34 63 | (+) 8342 | 0.010189 |
| 3 1 1 2 | 4 1 2 1 | 35 63 | (+) 8343 | 0.013727 |
| 3 1 1 2 | 7 1 2 1 | 38 63 | (+) 8346 | 0.012438 |
| 3 1 1 2 | 8 1 2 1 | 39 63 | (+) 8347 | 0.008435 |
| 3 1 1 2 | 10 1 2 1 | 41 63 | (+) 8349 | 0.007523 |
| 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | -0.009592 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | 0.010465 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.017852 |
| 4 1 1 1 | 14 32 1 1 | 14 32 | (-) 20884 | -0.006570 |
| 4 1 1 1 | 15 32 1 1 | 15 32 | (-) 20885 | 0.012870 |
| 4 1 1 1 | 16 32 1 1 | 16 32 | (-) 20886 | 0.011305 |
| 4 1 1 1 | 1 32 2 1 | 17 32 | (-) 20887 | 0.015670 |
| 4 1 1 1 | 4 32 2 1 | 20 32 | (-) 20890 | 0.014038 |
| 4 1 1 1 | 5 32 2 1 | 21 32 | (-) 20891 | 0.010283 |
| 4 1 1 1 | 7 32 2 1 | 23 32 | (-) 20893 | 0.008987 |
| 4 1 1 1 | 9 32 2 1 | 25 32 | (-) 20895 | -0.007360 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.007094 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.008005 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | 0.006594 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | -0.007485 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.009867 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.008525 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.013236 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.018794 |
| 3 1 2 1 | 4 31 1 1 | 36 31 | (-) 20812 | -0.006720 |
| 3 1 2 1 | 6 31 1 1 | 38 31 | (-) 20814 | -0.009148 |
| 3 1 2 1 | 9 31 1 1 | 41 31 | (-) 20817 | 0.009142 |
| 3 1 2 1 | 16 31 1 1 | 48 31 | (-) 20824 | -0.006753 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.006539 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.007253 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.014711 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.013060 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.018821 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.016668 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.013026 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.011368 |
| 3 1 2 1 | 20 5 1 2 | 52 61 | (-) 23648 | 0.008534 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.011003 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.009646 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.007907 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.008510 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.007262 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.007735 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.011462 |
| 2 1 3 1 | 9 30 1 1 | 72 30 | (-) 20754 | 0.006548 |
| 2 1 3 1 | 14 31 1 1 | 77 31 | (-) 20853 | -0.006570 |
| 2 1 3 1 | 15 31 1 1 | 78 31 | (-) 20854 | 0.012870 |
| 2 1 3 1 | 16 31 1 1 | 79 31 | (-) 20855 | 0.011305 |
| 2 1 3 1 | 17 31 1 1 | 80 31 | (-) 20856 | 0.015670 |
| 2 1 3 1 | 20 31 1 1 | 83 31 | (-) 20859 | 0.014038 |
| 2 1 3 1 | 21 31 1 1 | 84 31 | (-) 20860 | 0.010283 |
| 2 1 3 1 | 23 31 1 1 | 86 31 | (-) 20862 | 0.008987 |
| 2 1 3 1 | 25 31 1 1 | 88 31 | (-) 20864 | -0.007360 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.009749 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.009989 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | 0.010584 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | -0.010826 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.016529 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.017374 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.015385 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.016909 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.006657 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.006399 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008094 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.013062 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.009321 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.011578 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.013380 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.016244 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.012502 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.014257 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.009000 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.010661 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.007785 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.009159 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | (-) 23679 | 0.006983 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | 0.006738 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | -0.006934 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | (+) 23757 | -0.007544 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | (-) 23757 | 0.007649 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.011071 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.011484 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.010020 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.011047 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.007790 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.009166 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.006661 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.008103 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.006363 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.009749 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.009989 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.010584 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.010826 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.016529 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.017374 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.007253 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.014711 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.013060 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.018821 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.016668 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.013026 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.011368 |
| 4 2 1 2 | 9 7 2 1 | 25 119 | (-) 29073 | 0.008534 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | 0.006738 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | -0.006934 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | (+) 29151 | -0.007544 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | (-) 29151 | 0.007649 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.011071 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.011484 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.010020 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.011047 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.009867 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.008525 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.013236 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.011003 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.009646 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007907 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.015385 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.016909 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.006657 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.007094 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.008005 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.006594 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.007485 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.008094 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.009321 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.013380 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.007735 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007785 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.006539 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.006399 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.013062 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.011578 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.016244 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.014257 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.010661 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.009159 |
| 2 2 3 2 | 25 6 1 1 | 88 118 | (-) 29042 | 0.006983 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.008510 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.007262 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.011462 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.009166 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.008103 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006363 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.012502 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.007790 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.009000 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.006661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.197482
Printed all double excitations greater than 0.006328
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.5940637576
Total MP2 energy: -106.8844291042
Total CC2 energy: -106.8875004501
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2172458 | 5.91156 | 47679.941 | 92.90 |
| ^1A1 | 2 | 0.2955295 | 8.04177 | 64861.236 | 92.70 |
| ^1A1 | 3 | 0.3248193 | 8.83878 | 71289.596 | 92.47 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2153944 | 5.86118 | 47273.611 | 97.58 |
| ^3A1 | 2 | 0.2932053 | 7.97852 | 64351.134 | 97.32 |
| ^3A1 | 3 | 0.3241080 | 8.81943 | 71133.481 | 96.98 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2898487 | 7.88718 | 63614.433 | 92.85 |
| ^1B1 | 2 | 0.3321793 | 9.03906 | 72904.936 | 93.40 |
| ^1B1 | 3 | 0.3583107 | 9.75013 | 78640.108 | 92.64 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2888616 | 7.86032 | 63397.794 | 97.32 |
| ^3B1 | 2 | 0.3299994 | 8.97974 | 72426.505 | 97.76 |
| ^3B1 | 3 | 0.3574215 | 9.72593 | 78444.951 | 97.18 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2898487 | 7.88718 | 63614.433 | 92.85 |
| ^1B2 | 2 | 0.3321793 | 9.03906 | 72904.936 | 93.40 |
| ^1B2 | 3 | 0.3583107 | 9.75013 | 78640.108 | 92.64 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2888616 | 7.86032 | 63397.794 | 97.32 |
| ^3B2 | 2 | 0.3299994 | 8.97974 | 72426.505 | 97.76 |
| ^3B2 | 3 | 0.3574215 | 9.72593 | 78444.951 | 97.18 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3926228 | 10.68381 | 86170.741 | 92.83 |
| ^1A2 | 2 | 0.4026019 | 10.95535 | 88360.902 | 93.29 |
| ^1A2 | 3 | 0.4038630 | 10.98967 | 88637.677 | 93.43 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3929214 | 10.69194 | 86236.280 | 97.20 |
| ^3A2 | 2 | 0.4007027 | 10.90368 | 87944.080 | 97.58 |
| ^3A2 | 3 | 0.4036408 | 10.98362 | 88588.914 | 97.47 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.6702546534
2 ^1A1 -106.5919709097
3 ^1A1 -106.5626811474
1 ^3A1 -106.6721060275
2 ^3A1 -106.5942951086
3 ^3A1 -106.5633924595
1 ^1B1 -106.5976517644
2 ^1B1 -106.5553211154
3 ^1B1 -106.5291897497
1 ^3B1 -106.5986388445
2 ^3B1 -106.5575010109
3 ^3B1 -106.5300789525
1 ^1B2 -106.5976517644
2 ^1B2 -106.5553211154
3 ^1B2 -106.5291897497
1 ^3B2 -106.5986388445
2 ^3B2 -106.5575010109
3 ^3B2 -106.5300789525
1 ^1A2 -106.4948776617
2 ^1A2 -106.4848985546
3 ^1A2 -106.4836374761
1 ^3A2 -106.4945790444
2 ^3A2 -106.4867977339
3 ^3A2 -106.4838596560
Total SCF energy: -106.5940637576
Total RSTAR energy: -106.8875004501
Total CCSD energy: -106.8816408931
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2496174 | 6.79243 | 54784.678 | 95.58 |
| ^1A1 | 2 | 0.3316850 | 9.02561 | 72796.436 | 95.61 |
| ^1A1 | 3 | 0.3670151 | 9.98699 | 80550.501 | 95.74 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2428176 | 6.60740 | 53292.295 | 98.54 |
| ^3A1 | 2 | 0.3264884 | 8.88420 | 71655.918 | 98.52 |
| ^3A1 | 3 | 0.3658420 | 9.95507 | 80293.036 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3234250 | 8.80084 | 70983.580 | 95.70 |
| ^1B1 | 2 | 0.3569710 | 9.71367 | 78346.070 | 95.58 |
| ^1B1 | 3 | 0.3961305 | 10.77926 | 86940.604 | 95.70 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3213400 | 8.74411 | 70525.972 | 98.53 |
| ^3B1 | 2 | 0.3519025 | 9.57575 | 77233.669 | 98.62 |
| ^3B1 | 3 | 0.3946975 | 10.74026 | 86626.083 | 98.49 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3234250 | 8.80084 | 70983.580 | 95.70 |
| ^1B2 | 2 | 0.3569710 | 9.71367 | 78346.070 | 95.58 |
| ^1B2 | 3 | 0.3961305 | 10.77926 | 86940.604 | 95.70 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3213400 | 8.74411 | 70525.972 | 98.53 |
| ^3B2 | 2 | 0.3519025 | 9.57575 | 77233.669 | 98.62 |
| ^3B2 | 3 | 0.3946975 | 10.74026 | 86626.083 | 98.49 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4284275 | 11.65811 | 94028.968 | 95.68 |
| ^1A2 | 2 | 0.4299729 | 11.70016 | 94368.145 | 95.70 |
| ^1A2 | 3 | 0.4314578 | 11.74056 | 94694.046 | 95.88 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4262955 | 11.60009 | 93561.053 | 98.64 |
| ^3A2 | 2 | 0.4286483 | 11.66411 | 94077.428 | 98.45 |
| ^3A2 | 3 | 0.4309920 | 11.72789 | 94591.820 | 98.58 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.6320235310
2 ^1A1 -106.5499559220
3 ^1A1 -106.5146258036
1 ^3A1 -106.6388233282
2 ^3A1 -106.5551525063
3 ^3A1 -106.5157989014
1 ^1B1 -106.5582159030
2 ^1B1 -106.5246699308
3 ^1B1 -106.4855103486
1 ^3B1 -106.5603009168
2 ^3B1 -106.5297384033
3 ^3B1 -106.4869434134
1 ^1B2 -106.5582159030
2 ^1B2 -106.5246699308
3 ^1B2 -106.4855103486
1 ^3B2 -106.5603009168
2 ^3B2 -106.5297384033
3 ^3B2 -106.4869434134
1 ^1A2 -106.4532133895
2 ^1A2 -106.4516679832
3 ^1A2 -106.4501830689
1 ^3A2 -106.4553453659
2 ^3A2 -106.4529925882
3 ^3A2 -106.4506488450
Total SCF energy: -106.5940637576
Total RSTAR energy: -106.8816408931
Total CC3 energy: -106.8904788228
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2472957 | 6.72926 | 54275.127 | 92.35 |
| ^1A1 | 2 | 0.3298836 | 8.97659 | 72401.081 | 92.40 |
| ^1A1 | 3 | 0.3653568 | 9.94187 | 80186.555 | 92.44 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2424988 | 6.59873 | 53222.338 | 97.46 |
| ^3A1 | 2 | 0.3257892 | 8.86517 | 71502.459 | 97.32 |
| ^3A1 | 3 | 0.3643416 | 9.91424 | 79963.730 | 97.06 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3222302 | 8.76833 | 70721.358 | 92.66 |
| ^1B1 | 2 | 0.3560065 | 9.68743 | 78134.384 | 92.85 |
| ^1B1 | 3 | 0.3946053 | 10.73776 | 86605.855 | 92.44 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3204867 | 8.72089 | 70338.701 | 97.38 |
| ^3B1 | 2 | 0.3521403 | 9.58223 | 77285.870 | 97.65 |
| ^3B1 | 3 | 0.3933673 | 10.70407 | 86334.137 | 97.19 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3222302 | 8.76833 | 70721.358 | 92.66 |
| ^1B2 | 2 | 0.3560065 | 9.68743 | 78134.384 | 92.85 |
| ^1B2 | 3 | 0.3946053 | 10.73776 | 86605.855 | 92.44 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3204867 | 8.72089 | 70338.701 | 97.38 |
| ^3B2 | 2 | 0.3521403 | 9.58223 | 77285.870 | 97.65 |
| ^3B2 | 3 | 0.3933673 | 10.70407 | 86334.137 | 97.19 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4267706 | 11.61302 | 93665.326 | 92.43 |
| ^1A2 | 2 | 0.4294757 | 11.68663 | 94259.030 | 93.02 |
| ^1A2 | 3 | 0.4309807 | 11.72758 | 94589.338 | 93.19 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4261795 | 11.59693 | 93535.590 | 97.50 |
| ^3A2 | 2 | 0.4272404 | 11.62580 | 93768.420 | 97.22 |
| ^3A2 | 3 | 0.4306181 | 11.71771 | 94509.739 | 97.50 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.6431831438
2 ^1A1 -106.5605952220
3 ^1A1 -106.5251219914
1 ^3A1 -106.6479800039
2 ^3A1 -106.5646896438
3 ^3A1 -106.5261372591
1 ^1B1 -106.5682486023
2 ^1B1 -106.5344723697
3 ^1B1 -106.4958735087
1 ^3B1 -106.5699921181
2 ^3B1 -106.5383384838
3 ^3B1 -106.4971115456
1 ^1B2 -106.5682486023
2 ^1B2 -106.5344723697
3 ^1B2 -106.4958735087
1 ^3B2 -106.5699921181
2 ^3B2 -106.5383384838
3 ^3B2 -106.4971115456
1 ^1A2 -106.4637081924
2 ^1A2 -106.4610030757
3 ^1A2 -106.4594980822
1 ^3A2 -106.4642993119
2 ^3A2 -106.4632384623
3 ^3A2 -106.4598607627
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 21978.154 5531.285
Date and time (Linux) : Wed Jan 22 22:35:48 2020
Host name : nazare077.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 6 hours 6 minutes 25 seconds
Total wall time used in DALTON: 1 hour 32 minutes 13 seconds
Date and time (Linux) : Wed Jan 22 22:35:48 2020
Host name : nazare077.cluster
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